mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-06 01:48:53 -06:00
Merge pull request #1 from titusquah/titus_changes
summer_2020_changes_titus
This commit is contained in:
titusquah
GitHub
35
.idea/dictionaries/Titus.xml
generated
Normal file
35
.idea/dictionaries/Titus.xml
generated
Normal file
@@ -0,0 +1,35 @@
|
|||||||
|
<component name="ProjectDictionaryState">
|
||||||
|
<dictionary name="Titus">
|
||||||
|
<words>
|
||||||
|
<w>cantera</w>
|
||||||
|
<w>coeffs</w>
|
||||||
|
<w>conc</w>
|
||||||
|
<w>csvs</w>
|
||||||
|
<w>diluant</w>
|
||||||
|
<w>disp</w>
|
||||||
|
<w>dodecane</w>
|
||||||
|
<w>equilibrate</w>
|
||||||
|
<w>extractant</w>
|
||||||
|
<w>ftol</w>
|
||||||
|
<w>kmol</w>
|
||||||
|
<w>llepe</w>
|
||||||
|
<w>lmse</w>
|
||||||
|
<w>matplotlib</w>
|
||||||
|
<w>maxiter</w>
|
||||||
|
<w>molality</w>
|
||||||
|
<w>ndarray</w>
|
||||||
|
<w>pitzer</w>
|
||||||
|
<w>pred</w>
|
||||||
|
<w>quah</w>
|
||||||
|
<w>rbfopt</w>
|
||||||
|
<w>reeps</w>
|
||||||
|
<w>scipy</w>
|
||||||
|
<w>seaborn</w>
|
||||||
|
<w>slsqp</w>
|
||||||
|
<w>thermo</w>
|
||||||
|
<w>vals</w>
|
||||||
|
<w>viridis</w>
|
||||||
|
<w>xmls</w>
|
||||||
|
</words>
|
||||||
|
</dictionary>
|
||||||
|
</component>
|
||||||
6
.idea/inspectionProfiles/profiles_settings.xml
generated
Normal file
6
.idea/inspectionProfiles/profiles_settings.xml
generated
Normal file
@@ -0,0 +1,6 @@
|
|||||||
|
<component name="InspectionProjectProfileManager">
|
||||||
|
<settings>
|
||||||
|
<option name="USE_PROJECT_PROFILE" value="false" />
|
||||||
|
<version value="1.0" />
|
||||||
|
</settings>
|
||||||
|
</component>
|
||||||
687
.idea/workspace.xml
generated
Normal file
687
.idea/workspace.xml
generated
Normal file
@@ -0,0 +1,687 @@
|
|||||||
|
<?xml version="1.0" encoding="UTF-8"?>
|
||||||
|
<project version="4">
|
||||||
|
<component name="ChangeListManager">
|
||||||
|
<list default="true" id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment="">
|
||||||
|
<change beforePath="$PROJECT_DIR$/.idea/workspace.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/workspace.xml" afterDir="false" />
|
||||||
|
</list>
|
||||||
|
<option name="SHOW_DIALOG" value="false" />
|
||||||
|
<option name="HIGHLIGHT_CONFLICTS" value="true" />
|
||||||
|
<option name="HIGHLIGHT_NON_ACTIVE_CHANGELIST" value="false" />
|
||||||
|
<option name="LAST_RESOLUTION" value="IGNORE" />
|
||||||
|
</component>
|
||||||
|
<component name="FileTemplateManagerImpl">
|
||||||
|
<option name="RECENT_TEMPLATES">
|
||||||
|
<list>
|
||||||
|
<option value="Setup Script" />
|
||||||
|
<option value="Python Script" />
|
||||||
|
</list>
|
||||||
|
</option>
|
||||||
|
</component>
|
||||||
|
<component name="Git.Settings">
|
||||||
|
<option name="PREVIOUS_COMMIT_AUTHORS">
|
||||||
|
<list>
|
||||||
|
<option value="AN" />
|
||||||
|
</list>
|
||||||
|
</option>
|
||||||
|
<option name="RECENT_GIT_ROOT_PATH" value="$PROJECT_DIR$" />
|
||||||
|
</component>
|
||||||
|
<component name="ProjectId" id="1cb4dMPbzwchdRM32ufpLaZ6Ir0" />
|
||||||
|
<component name="ProjectLevelVcsManager" settingsEditedManually="true" />
|
||||||
|
<component name="ProjectViewState">
|
||||||
|
<option name="hideEmptyMiddlePackages" value="true" />
|
||||||
|
<option name="showExcludedFiles" value="true" />
|
||||||
|
<option name="showLibraryContents" value="true" />
|
||||||
|
</component>
|
||||||
|
<component name="PropertiesComponent">
|
||||||
|
<property name="RunOnceActivity.ShowReadmeOnStart" value="true" />
|
||||||
|
<property name="com.intellij.ide.scratch.LRUPopupBuilder$1/New Scratch File" value="Python" />
|
||||||
|
<property name="last_opened_file_path" value="$PROJECT_DIR$/../../parameter estimation/parameter estimation/fit.py" />
|
||||||
|
<property name="restartRequiresConfirmation" value="false" />
|
||||||
|
<property name="run.code.analysis.last.selected.profile" value="aDefault" />
|
||||||
|
<property name="settings.editor.selected.configurable" value="preferences.sourceCode" />
|
||||||
|
</component>
|
||||||
|
<component name="RunManager" selected="Python.estimator_eval">
|
||||||
|
<configuration name="estimator_eval" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
|
||||||
|
<module name="parameter-estimation" />
|
||||||
|
<option name="INTERPRETER_OPTIONS" value="" />
|
||||||
|
<option name="PARENT_ENVS" value="true" />
|
||||||
|
<envs>
|
||||||
|
<env name="PYTHONUNBUFFERED" value="1" />
|
||||||
|
</envs>
|
||||||
|
<option name="SDK_HOME" value="" />
|
||||||
|
<option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/../../anl_box/Box Sync/titus/multi_re_fit" />
|
||||||
|
<option name="IS_MODULE_SDK" value="false" />
|
||||||
|
<option name="ADD_CONTENT_ROOTS" value="true" />
|
||||||
|
<option name="ADD_SOURCE_ROOTS" value="true" />
|
||||||
|
<option name="SCRIPT_NAME" value="$PROJECT_DIR$/../../anl_box/Box Sync/titus/multi_re_fit/estimator_eval.py" />
|
||||||
|
<option name="PARAMETERS" value="" />
|
||||||
|
<option name="SHOW_COMMAND_LINE" value="true" />
|
||||||
|
<option name="EMULATE_TERMINAL" value="false" />
|
||||||
|
<option name="MODULE_MODE" value="false" />
|
||||||
|
<option name="REDIRECT_INPUT" value="false" />
|
||||||
|
<option name="INPUT_FILE" value="" />
|
||||||
|
<method v="2" />
|
||||||
|
</configuration>
|
||||||
|
<configuration name="eval_mod_lin_params_const_pitzer" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
|
||||||
|
<module name="parameter-estimation" />
|
||||||
|
<option name="INTERPRETER_OPTIONS" value="" />
|
||||||
|
<option name="PARENT_ENVS" value="true" />
|
||||||
|
<envs>
|
||||||
|
<env name="PYTHONUNBUFFERED" value="1" />
|
||||||
|
</envs>
|
||||||
|
<option name="SDK_HOME" value="" />
|
||||||
|
<option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/../../anl_box/Box Sync/titus/pitzer_parameter_explore/code" />
|
||||||
|
<option name="IS_MODULE_SDK" value="false" />
|
||||||
|
<option name="ADD_CONTENT_ROOTS" value="true" />
|
||||||
|
<option name="ADD_SOURCE_ROOTS" value="true" />
|
||||||
|
<option name="SCRIPT_NAME" value="$PROJECT_DIR$/../../anl_box/Box Sync/titus/pitzer_parameter_explore/code/eval_mod_lin_params_const_pitzer.py" />
|
||||||
|
<option name="PARAMETERS" value="" />
|
||||||
|
<option name="SHOW_COMMAND_LINE" value="true" />
|
||||||
|
<option name="EMULATE_TERMINAL" value="false" />
|
||||||
|
<option name="MODULE_MODE" value="false" />
|
||||||
|
<option name="REDIRECT_INPUT" value="false" />
|
||||||
|
<option name="INPUT_FILE" value="" />
|
||||||
|
<method v="2" />
|
||||||
|
</configuration>
|
||||||
|
<configuration name="iterative_fitter_eval_grapher" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
|
||||||
|
<module name="parameter-estimation" />
|
||||||
|
<option name="INTERPRETER_OPTIONS" value="" />
|
||||||
|
<option name="PARENT_ENVS" value="true" />
|
||||||
|
<envs>
|
||||||
|
<env name="PYTHONUNBUFFERED" value="1" />
|
||||||
|
</envs>
|
||||||
|
<option name="SDK_HOME" value="" />
|
||||||
|
<option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/docs/examples" />
|
||||||
|
<option name="IS_MODULE_SDK" value="true" />
|
||||||
|
<option name="ADD_CONTENT_ROOTS" value="true" />
|
||||||
|
<option name="ADD_SOURCE_ROOTS" value="true" />
|
||||||
|
<option name="SCRIPT_NAME" value="$PROJECT_DIR$/docs/examples/iterative_fitter_eval_grapher.py" />
|
||||||
|
<option name="PARAMETERS" value="" />
|
||||||
|
<option name="SHOW_COMMAND_LINE" value="true" />
|
||||||
|
<option name="EMULATE_TERMINAL" value="false" />
|
||||||
|
<option name="MODULE_MODE" value="false" />
|
||||||
|
<option name="REDIRECT_INPUT" value="false" />
|
||||||
|
<option name="INPUT_FILE" value="" />
|
||||||
|
<method v="2" />
|
||||||
|
</configuration>
|
||||||
|
<configuration name="iterative_fitter_monitor" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
|
||||||
|
<module name="parameter-estimation" />
|
||||||
|
<option name="INTERPRETER_OPTIONS" value="" />
|
||||||
|
<option name="PARENT_ENVS" value="true" />
|
||||||
|
<envs>
|
||||||
|
<env name="PYTHONUNBUFFERED" value="1" />
|
||||||
|
</envs>
|
||||||
|
<option name="SDK_HOME" value="" />
|
||||||
|
<option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/docs/examples" />
|
||||||
|
<option name="IS_MODULE_SDK" value="true" />
|
||||||
|
<option name="ADD_CONTENT_ROOTS" value="true" />
|
||||||
|
<option name="ADD_SOURCE_ROOTS" value="true" />
|
||||||
|
<option name="SCRIPT_NAME" value="$PROJECT_DIR$/docs/examples/iterative_fitter_monitor.py" />
|
||||||
|
<option name="PARAMETERS" value="" />
|
||||||
|
<option name="SHOW_COMMAND_LINE" value="false" />
|
||||||
|
<option name="EMULATE_TERMINAL" value="false" />
|
||||||
|
<option name="MODULE_MODE" value="false" />
|
||||||
|
<option name="REDIRECT_INPUT" value="false" />
|
||||||
|
<option name="INPUT_FILE" value="" />
|
||||||
|
<method v="2" />
|
||||||
|
</configuration>
|
||||||
|
<configuration name="test_eval" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
|
||||||
|
<module name="parameter-estimation" />
|
||||||
|
<option name="INTERPRETER_OPTIONS" value="" />
|
||||||
|
<option name="PARENT_ENVS" value="true" />
|
||||||
|
<envs>
|
||||||
|
<env name="PYTHONUNBUFFERED" value="1" />
|
||||||
|
</envs>
|
||||||
|
<option name="SDK_HOME" value="" />
|
||||||
|
<option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/docs/examples" />
|
||||||
|
<option name="IS_MODULE_SDK" value="true" />
|
||||||
|
<option name="ADD_CONTENT_ROOTS" value="true" />
|
||||||
|
<option name="ADD_SOURCE_ROOTS" value="true" />
|
||||||
|
<option name="SCRIPT_NAME" value="$PROJECT_DIR$/docs/examples/test_eval.py" />
|
||||||
|
<option name="PARAMETERS" value="" />
|
||||||
|
<option name="SHOW_COMMAND_LINE" value="true" />
|
||||||
|
<option name="EMULATE_TERMINAL" value="false" />
|
||||||
|
<option name="MODULE_MODE" value="false" />
|
||||||
|
<option name="REDIRECT_INPUT" value="false" />
|
||||||
|
<option name="INPUT_FILE" value="" />
|
||||||
|
<method v="2" />
|
||||||
|
</configuration>
|
||||||
|
<recent_temporary>
|
||||||
|
<list>
|
||||||
|
<item itemvalue="Python.estimator_eval" />
|
||||||
|
<item itemvalue="Python.eval_mod_lin_params_const_pitzer" />
|
||||||
|
<item itemvalue="Python.iterative_fitter_eval_grapher" />
|
||||||
|
<item itemvalue="Python.estimator_eval" />
|
||||||
|
<item itemvalue="Python.iterative_fitter_monitor" />
|
||||||
|
</list>
|
||||||
|
</recent_temporary>
|
||||||
|
</component>
|
||||||
|
<component name="ServiceViewManager">
|
||||||
|
<option name="viewStates">
|
||||||
|
<list>
|
||||||
|
<serviceView>
|
||||||
|
<treeState>
|
||||||
|
<expand />
|
||||||
|
<select />
|
||||||
|
</treeState>
|
||||||
|
</serviceView>
|
||||||
|
</list>
|
||||||
|
</option>
|
||||||
|
</component>
|
||||||
|
<component name="StructureViewFactory">
|
||||||
|
<option name="ACTIVE_ACTIONS" value=",SHOW_INHERITED,ALPHA_COMPARATOR" />
|
||||||
|
</component>
|
||||||
|
<component name="SvnConfiguration">
|
||||||
|
<configuration />
|
||||||
|
</component>
|
||||||
|
<component name="TaskManager">
|
||||||
|
<task active="true" id="Default" summary="Default task">
|
||||||
|
<changelist id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment="" />
|
||||||
|
<created>1590784044993</created>
|
||||||
|
<option name="number" value="Default" />
|
||||||
|
<option name="presentableId" value="Default" />
|
||||||
|
<updated>1590784044993</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00001" summary="started project">
|
||||||
|
<created>1590789450060</created>
|
||||||
|
<option name="number" value="00001" />
|
||||||
|
<option name="presentableId" value="LOCAL-00001" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1590789450060</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00002" summary="started project">
|
||||||
|
<created>1590789938443</created>
|
||||||
|
<option name="number" value="00002" />
|
||||||
|
<option name="presentableId" value="LOCAL-00002" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1590789938443</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00003" summary="started project">
|
||||||
|
<created>1591047592849</created>
|
||||||
|
<option name="number" value="00003" />
|
||||||
|
<option name="presentableId" value="LOCAL-00003" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591047592850</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00004" summary="started project">
|
||||||
|
<created>1591047660677</created>
|
||||||
|
<option name="number" value="00004" />
|
||||||
|
<option name="presentableId" value="LOCAL-00004" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591047660677</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00005" summary="started project">
|
||||||
|
<created>1591057566877</created>
|
||||||
|
<option name="number" value="00005" />
|
||||||
|
<option name="presentableId" value="LOCAL-00005" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591057566877</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00006" summary="Completed one composition parameter estimation">
|
||||||
|
<created>1591119253733</created>
|
||||||
|
<option name="number" value="00006" />
|
||||||
|
<option name="presentableId" value="LOCAL-00006" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591119253733</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00007" summary="Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation">
|
||||||
|
<created>1591130305884</created>
|
||||||
|
<option name="number" value="00007" />
|
||||||
|
<option name="presentableId" value="LOCAL-00007" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591130305884</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00008" summary="Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation">
|
||||||
|
<created>1591209082778</created>
|
||||||
|
<option name="number" value="00008" />
|
||||||
|
<option name="presentableId" value="LOCAL-00008" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591209082779</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00009" summary="Allow user to change optimizer and objective function. Also added r-squared evaluator. Changed temp file location to user temp folder. Added a prediction dictionary to access the values predicted by model.">
|
||||||
|
<created>1591388459379</created>
|
||||||
|
<option name="number" value="00009" />
|
||||||
|
<option name="presentableId" value="LOCAL-00009" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591388459379</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00010" summary="Included package data in data/csvs and data/xmls. Note this only works for sdists. If bdist is needed, research "manifest.in" python setup files.">
|
||||||
|
<created>1591972483195</created>
|
||||||
|
<option name="number" value="00010" />
|
||||||
|
<option name="presentableId" value="LOCAL-00010" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1591972483196</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00011" summary="Included package data in data/csvs and data/xmls. Note this only works for sdists. If bdist is needed, research "manifest.in" python setup files.">
|
||||||
|
<created>1592321239574</created>
|
||||||
|
<option name="number" value="00011" />
|
||||||
|
<option name="presentableId" value="LOCAL-00011" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1592321239574</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00012" summary="updated to LLEPE">
|
||||||
|
<created>1594739391460</created>
|
||||||
|
<option name="number" value="00012" />
|
||||||
|
<option name="presentableId" value="LOCAL-00012" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594739391460</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00013" summary="fixed setup file by changing LLEPE to llepe">
|
||||||
|
<created>1594739749122</created>
|
||||||
|
<option name="number" value="00013" />
|
||||||
|
<option name="presentableId" value="LOCAL-00013" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594739749122</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00014" summary="added example file to do iterative optimization">
|
||||||
|
<created>1594767749286</created>
|
||||||
|
<option name="number" value="00014" />
|
||||||
|
<option name="presentableId" value="LOCAL-00014" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594767749286</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00015" summary="commented out skopt in optimizers">
|
||||||
|
<created>1594768608466</created>
|
||||||
|
<option name="number" value="00015" />
|
||||||
|
<option name="presentableId" value="LOCAL-00015" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594768608466</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00016" summary="changed xml_path in iterative_fitter.py and added iterative_fitter_monitor.py">
|
||||||
|
<created>1594768804938</created>
|
||||||
|
<option name="number" value="00016" />
|
||||||
|
<option name="presentableId" value="LOCAL-00016" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594768804938</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00017" summary="updated zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv to be labeled">
|
||||||
|
<created>1594769933314</created>
|
||||||
|
<option name="number" value="00017" />
|
||||||
|
<option name="presentableId" value="LOCAL-00017" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594769933314</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00018" summary="removed 'r' when accessing package files">
|
||||||
|
<created>1594770234669</created>
|
||||||
|
<option name="number" value="00018" />
|
||||||
|
<option name="presentableId" value="LOCAL-00018" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594770234669</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00019" summary="flipped backslashes for package files">
|
||||||
|
<created>1594770416403</created>
|
||||||
|
<option name="number" value="00019" />
|
||||||
|
<option name="presentableId" value="LOCAL-00019" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594770416403</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00020" summary="flipped backslashes for package files">
|
||||||
|
<created>1594770453193</created>
|
||||||
|
<option name="number" value="00020" />
|
||||||
|
<option name="presentableId" value="LOCAL-00020" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594770453193</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00021" summary="changed temp file to outputs/temp.xml">
|
||||||
|
<created>1594770667575</created>
|
||||||
|
<option name="number" value="00021" />
|
||||||
|
<option name="presentableId" value="LOCAL-00021" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594770667575</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00022" summary="changed temp file to outputs/temp.xml">
|
||||||
|
<created>1594770746301</created>
|
||||||
|
<option name="number" value="00022" />
|
||||||
|
<option name="presentableId" value="LOCAL-00022" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594770746301</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00023" summary="add outputs folder to examples">
|
||||||
|
<created>1594772074449</created>
|
||||||
|
<option name="number" value="00023" />
|
||||||
|
<option name="presentableId" value="LOCAL-00023" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594772074449</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00024" summary="updated iterative_fitter_monitor.py">
|
||||||
|
<created>1594785526950</created>
|
||||||
|
<option name="number" value="00024" />
|
||||||
|
<option name="presentableId" value="LOCAL-00024" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594785526950</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00025" summary="updated iterative_fitter.py to have more feedback">
|
||||||
|
<created>1594785960460</created>
|
||||||
|
<option name="number" value="00025" />
|
||||||
|
<option name="presentableId" value="LOCAL-00025" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594785960460</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00026" summary="Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict.">
|
||||||
|
<created>1594852623912</created>
|
||||||
|
<option name="number" value="00026" />
|
||||||
|
<option name="presentableId" value="LOCAL-00026" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594852623912</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00027" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594866327563</created>
|
||||||
|
<option name="number" value="00027" />
|
||||||
|
<option name="presentableId" value="LOCAL-00027" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594866327563</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00028" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594866469947</created>
|
||||||
|
<option name="number" value="00028" />
|
||||||
|
<option name="presentableId" value="LOCAL-00028" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594866469947</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00029" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594875465079</created>
|
||||||
|
<option name="number" value="00029" />
|
||||||
|
<option name="presentableId" value="LOCAL-00029" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594875465079</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00030" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594904686321</created>
|
||||||
|
<option name="number" value="00030" />
|
||||||
|
<option name="presentableId" value="LOCAL-00030" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594904686321</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00031" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594905182139</created>
|
||||||
|
<option name="number" value="00031" />
|
||||||
|
<option name="presentableId" value="LOCAL-00031" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594905182139</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00032" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594913492795</created>
|
||||||
|
<option name="number" value="00032" />
|
||||||
|
<option name="presentableId" value="LOCAL-00032" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594913492795</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00033" summary="Updated iterative_fitter.py">
|
||||||
|
<created>1594913510497</created>
|
||||||
|
<option name="number" value="00033" />
|
||||||
|
<option name="presentableId" value="LOCAL-00033" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594913510497</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00034" summary="Updated iterative_fitter.py to fix slopes to 3, stop after minimal change in best objective. ALso added last results from iteration_fitter.py">
|
||||||
|
<created>1594962327468</created>
|
||||||
|
<option name="number" value="00034" />
|
||||||
|
<option name="presentableId" value="LOCAL-00034" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1594962327468</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00035" summary="Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error.">
|
||||||
|
<created>1595008865648</created>
|
||||||
|
<option name="number" value="00035" />
|
||||||
|
<option name="presentableId" value="LOCAL-00035" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1595008865648</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00036" summary="Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error.">
|
||||||
|
<created>1595009126224</created>
|
||||||
|
<option name="number" value="00036" />
|
||||||
|
<option name="presentableId" value="LOCAL-00036" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1595009126224</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00037" summary="deleted redundant files">
|
||||||
|
<created>1595009200358</created>
|
||||||
|
<option name="number" value="00037" />
|
||||||
|
<option name="presentableId" value="LOCAL-00037" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1595009200358</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00038" summary="Updated documentation">
|
||||||
|
<created>1595883443287</created>
|
||||||
|
<option name="number" value="00038" />
|
||||||
|
<option name="presentableId" value="LOCAL-00038" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1595883443287</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00039" summary="Changed iterative fit to only fit to multicomponent data.">
|
||||||
|
<created>1595905947459</created>
|
||||||
|
<option name="number" value="00039" />
|
||||||
|
<option name="presentableId" value="LOCAL-00039" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1595905947460</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00040" summary="Changed iterative fit to only fit to multicomponent data.">
|
||||||
|
<created>1596211535974</created>
|
||||||
|
<option name="number" value="00040" />
|
||||||
|
<option name="presentableId" value="LOCAL-00040" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1596211535974</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00041" summary="Changed iterative fit to only fit to multicomponent data.">
|
||||||
|
<created>1596235195126</created>
|
||||||
|
<option name="number" value="00041" />
|
||||||
|
<option name="presentableId" value="LOCAL-00041" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1596235195126</updated>
|
||||||
|
</task>
|
||||||
|
<task id="LOCAL-00042" summary="Updated examples to include basic, filtered, and Pitzer fit methods.">
|
||||||
|
<created>1596235357316</created>
|
||||||
|
<option name="number" value="00042" />
|
||||||
|
<option name="presentableId" value="LOCAL-00042" />
|
||||||
|
<option name="project" value="LOCAL" />
|
||||||
|
<updated>1596235357316</updated>
|
||||||
|
</task>
|
||||||
|
<option name="localTasksCounter" value="43" />
|
||||||
|
<servers />
|
||||||
|
</component>
|
||||||
|
<component name="Vcs.Log.Tabs.Properties">
|
||||||
|
<option name="TAB_STATES">
|
||||||
|
<map>
|
||||||
|
<entry key="MAIN">
|
||||||
|
<value>
|
||||||
|
<State>
|
||||||
|
<option name="COLUMN_ORDER" />
|
||||||
|
</State>
|
||||||
|
</value>
|
||||||
|
</entry>
|
||||||
|
</map>
|
||||||
|
</option>
|
||||||
|
</component>
|
||||||
|
<component name="VcsManagerConfiguration">
|
||||||
|
<MESSAGE value="started project" />
|
||||||
|
<MESSAGE value="Completed one composition parameter estimation" />
|
||||||
|
<MESSAGE value="Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation" />
|
||||||
|
<MESSAGE value="Allow user to change optimizer and objective function. Also added r-squared evaluator. Changed temp file location to user temp folder. Added a prediction dictionary to access the values predicted by model." />
|
||||||
|
<MESSAGE value="Edited parity plot to allow color to represent 3rd dimension. Still need to improve colorbar axis name." />
|
||||||
|
<MESSAGE value="updated to LLEPE" />
|
||||||
|
<MESSAGE value="fixed setup file by changing LLEPE to llepe" />
|
||||||
|
<MESSAGE value="added example file to do iterative optimization" />
|
||||||
|
<MESSAGE value="commented out skopt in optimizers" />
|
||||||
|
<MESSAGE value="changed xml_path in iterative_fitter.py and added iterative_fitter_monitor.py" />
|
||||||
|
<MESSAGE value="updated zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv to be labeled" />
|
||||||
|
<MESSAGE value="removed 'r' when accessing package files" />
|
||||||
|
<MESSAGE value="flipped backslashes for package files" />
|
||||||
|
<MESSAGE value="changed temp file to outputs/temp.xml" />
|
||||||
|
<MESSAGE value="add outputs folder to examples" />
|
||||||
|
<MESSAGE value="updated iterative_fitter_monitor.py" />
|
||||||
|
<MESSAGE value="updated iterative_fitter.py to have more feedback" />
|
||||||
|
<MESSAGE value="Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict." />
|
||||||
|
<MESSAGE value="Updated iterative_fitter.py" />
|
||||||
|
<MESSAGE value="Updated iterative_fitter.py to fix slopes to 3, stop after minimal change in best objective. ALso added last results from iteration_fitter.py" />
|
||||||
|
<MESSAGE value="Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error." />
|
||||||
|
<MESSAGE value="deleted redundant files" />
|
||||||
|
<MESSAGE value="Updated documentation" />
|
||||||
|
<MESSAGE value="Changed iterative fit to only fit to multicomponent data." />
|
||||||
|
<MESSAGE value="Updated examples to include basic, filtered, and Pitzer fit methods." />
|
||||||
|
<option name="LAST_COMMIT_MESSAGE" value="Updated examples to include basic, filtered, and Pitzer fit methods." />
|
||||||
|
</component>
|
||||||
|
<component name="WindowStateProjectService">
|
||||||
|
<state x="-1330" y="212" key="#Inspections" timestamp="1590787654691">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1330" y="212" key="#Inspections/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590787654691" />
|
||||||
|
<state x="-1368" y="181" width="816" height="729" key="#Intentions" timestamp="1591805787309">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1368" y="181" width="816" height="729" key="#Intentions/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591805787309" />
|
||||||
|
<state x="552" y="179" width="816" height="729" key="#Intentions/0.0.1920.1040@0.0.1920.1040" timestamp="1591030394128" />
|
||||||
|
<state x="552" y="178" key="#Notifications" timestamp="1594770433103">
|
||||||
|
<screen x="0" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="552" y="178" key="#Notifications/0.0.1920.1040@0.0.1920.1040" timestamp="1594770433103" />
|
||||||
|
<state x="-1506" y="178" width="1092" height="706" key="#com.intellij.execution.impl.EditConfigurationsDialog" timestamp="1594852365067">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1506" y="178" width="1092" height="706" key="#com.intellij.execution.impl.EditConfigurationsDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594852365067" />
|
||||||
|
<state x="-1213" y="379" key="ANALYSIS_DLG_com.intellij.analysis.BaseAnalysisAction$1" timestamp="1590787657711">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1213" y="379" key="ANALYSIS_DLG_com.intellij.analysis.BaseAnalysisAction$1/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590787657711" />
|
||||||
|
<state x="-1364" y="117" key="CommitChangelistDialog2" timestamp="1596235633869">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1364" y="115" key="CommitChangelistDialog2/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1595905945326" />
|
||||||
|
<state x="-1364" y="117" key="CommitChangelistDialog2/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1596235633869" />
|
||||||
|
<state x="662" y="155" key="CommitChangelistDialog2/0.0.1920.1040@0.0.1920.1040" timestamp="1594913509145" />
|
||||||
|
<state x="-1828" y="94" width="1736" height="856" key="DiffContextDialog" timestamp="1591048879404">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1828" y="94" width="1736" height="856" key="DiffContextDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591048879404" />
|
||||||
|
<state x="740" y="276" key="FileChooserDialogImpl" timestamp="1592953302783">
|
||||||
|
<screen x="0" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1180" y="278" key="FileChooserDialogImpl/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1592851918282" />
|
||||||
|
<state x="740" y="276" key="FileChooserDialogImpl/0.0.1920.1040@0.0.1920.1040" timestamp="1592953302783" />
|
||||||
|
<state x="-1523" y="423" key="GitRewordDialog" timestamp="1592321433648">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1523" y="423" key="GitRewordDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1592321433648" />
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.bottom" timestamp="1596090397601">
|
||||||
|
<screen x="-1920" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1596090397601" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594958896281" />
|
||||||
|
<state width="1897" height="281" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386435" />
|
||||||
|
<state width="1515" height="208" key="GridCell.Tab.0.bottom/0.0.1536.824@0.0.1536.824" timestamp="1595614185238" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.bottom/0.0.1920.1040@0.0.1920.1040" timestamp="1594929812457" />
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.center" timestamp="1596090397600">
|
||||||
|
<screen x="-1920" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.center/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1596090397600" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.center/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594958896281" />
|
||||||
|
<state width="1897" height="281" key="GridCell.Tab.0.center/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386434" />
|
||||||
|
<state width="1515" height="208" key="GridCell.Tab.0.center/0.0.1536.824@0.0.1536.824" timestamp="1595614185237" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.center/0.0.1920.1040@0.0.1920.1040" timestamp="1594929812457" />
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.left" timestamp="1596090397599">
|
||||||
|
<screen x="-1920" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.left/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1596090397598" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.left/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594958896281" />
|
||||||
|
<state width="1897" height="281" key="GridCell.Tab.0.left/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386433" />
|
||||||
|
<state width="1515" height="208" key="GridCell.Tab.0.left/0.0.1536.824@0.0.1536.824" timestamp="1595614185237" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.left/0.0.1920.1040@0.0.1920.1040" timestamp="1594929812457" />
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.right" timestamp="1596090397600">
|
||||||
|
<screen x="-1920" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="278" key="GridCell.Tab.0.right/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1596090397600" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.right/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594958896281" />
|
||||||
|
<state width="1897" height="281" key="GridCell.Tab.0.right/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386434" />
|
||||||
|
<state width="1515" height="208" key="GridCell.Tab.0.right/0.0.1536.824@0.0.1536.824" timestamp="1595614185238" />
|
||||||
|
<state width="1899" height="279" key="GridCell.Tab.0.right/0.0.1920.1040@0.0.1920.1040" timestamp="1594929812457" />
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.bottom" timestamp="1594852783301">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.bottom/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594852783301" />
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.center" timestamp="1594852783301">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.center/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594852783301" />
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.left" timestamp="1594852783300">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.left/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594852783300" />
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.right" timestamp="1594852783301">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="1899" height="348" key="GridCell.Tab.1.right/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594852783301" />
|
||||||
|
<state x="-1257" y="233" key="RollbackChangesDialog" timestamp="1594962287671">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1257" y="233" key="RollbackChangesDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594962287671" />
|
||||||
|
<state x="-1460" y="164" key="SettingsEditor" timestamp="1591824476757">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1460" y="164" key="SettingsEditor/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591824476757" />
|
||||||
|
<state width="498" height="446" key="SwitcherDM" timestamp="1591822611305">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state width="498" height="446" key="SwitcherDM/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591822611305" />
|
||||||
|
<state x="-1245" y="438" width="437" height="168" key="VCS.ChangelistChooser" timestamp="1592321346068">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1245" y="438" width="437" height="168" key="VCS.ChangelistChooser/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1592321346068" />
|
||||||
|
<state x="-1074" y="439" key="VCS.EditChangelistDialog" timestamp="1596235460655">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1074" y="439" key="VCS.EditChangelistDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1596235460655" />
|
||||||
|
<state x="552" y="254" key="Vcs.Push.Dialog.v2" timestamp="1594770419652">
|
||||||
|
<screen x="0" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1368" y="256" key="Vcs.Push.Dialog.v2/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1592321242949" />
|
||||||
|
<state x="552" y="254" key="Vcs.Push.Dialog.v2/0.0.1920.1040@0.0.1920.1040" timestamp="1594770419652" />
|
||||||
|
<state x="-1341" y="299" width="607" height="353" key="com.intellij.ide.util.TipDialog" timestamp="1596227393154">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1657" y="182" key="com.intellij.ide.util.TipDialog/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1596062175691" />
|
||||||
|
<state x="-1341" y="299" width="607" height="353" key="com.intellij.ide.util.TipDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1596227393154" />
|
||||||
|
<state x="463" y="236" key="com.intellij.ide.util.TipDialog/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1592413869252" />
|
||||||
|
<state x="263" y="182" width="1283" height="717" key="com.intellij.ide.util.TipDialog/0.0.1920.1040@0.0.1920.1040" timestamp="1594821704291" />
|
||||||
|
<state x="-1151" y="440" key="com.intellij.openapi.vcs.update.UpdateOrStatusOptionsDialogupdate-v2" timestamp="1591821870917">
|
||||||
|
<screen x="-1920" y="2" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1151" y="440" key="com.intellij.openapi.vcs.update.UpdateOrStatusOptionsDialogupdate-v2/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591821870917" />
|
||||||
|
<state x="769" y="438" key="com.intellij.openapi.vcs.update.UpdateOrStatusOptionsDialogupdate-v2/0.0.1920.1040@0.0.1920.1040" timestamp="1591037545358" />
|
||||||
|
<state x="601" y="253" width="700" height="530" key="recent.locations.popup" timestamp="1593450221360">
|
||||||
|
<screen x="0" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="601" y="253" width="700" height="530" key="recent.locations.popup/0.0.1920.1040@0.0.1920.1040" timestamp="1593450221360" />
|
||||||
|
<state x="701" y="164" key="refactoring.ChangeSignatureDialog" timestamp="1594217920814">
|
||||||
|
<screen x="0" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1219" y="166" key="refactoring.ChangeSignatureDialog/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1591059193684" />
|
||||||
|
<state x="701" y="164" key="refactoring.ChangeSignatureDialog/0.0.1920.1040@0.0.1920.1040" timestamp="1594217920814" />
|
||||||
|
<state x="-1297" y="225" width="672" height="678" key="search.everywhere.popup" timestamp="1595473667161">
|
||||||
|
<screen x="-1920" y="0" width="1920" height="1040" />
|
||||||
|
</state>
|
||||||
|
<state x="-1297" y="225" width="672" height="678" key="search.everywhere.popup/0.0.1536.824/-1920.0.1920.1040@-1920.0.1920.1040" timestamp="1595473667161" />
|
||||||
|
<state x="-1297" y="227" width="672" height="678" key="search.everywhere.popup/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594092852973" />
|
||||||
|
<state x="623" y="225" width="672" height="678" key="search.everywhere.popup/0.0.1920.1040@0.0.1920.1040" timestamp="1594763968564" />
|
||||||
|
</component>
|
||||||
|
<component name="XDebuggerManager">
|
||||||
|
<breakpoint-manager>
|
||||||
|
<breakpoints>
|
||||||
|
<line-breakpoint enabled="true" suspend="THREAD" type="python-line">
|
||||||
|
<url>file://$PROJECT_DIR$/../../../Powell Research/CSTR-RL/ann-pso_ppo_compare_stochastic10/tester_pso_ann_v3.py</url>
|
||||||
|
<line>9</line>
|
||||||
|
<option name="timeStamp" value="1" />
|
||||||
|
</line-breakpoint>
|
||||||
|
<line-breakpoint enabled="true" suspend="THREAD" type="python-line">
|
||||||
|
<url>file://$PROJECT_DIR$/../../anl_box/Box Sync/titus/pitzer_parameter_explore/code/pitzer_lin_param_fit.py</url>
|
||||||
|
<option name="timeStamp" value="2" />
|
||||||
|
</line-breakpoint>
|
||||||
|
</breakpoints>
|
||||||
|
<default-breakpoints>
|
||||||
|
<breakpoint type="python-exception">
|
||||||
|
<properties notifyOnTerminate="true" exception="BaseException">
|
||||||
|
<option name="notifyOnTerminate" value="true" />
|
||||||
|
</properties>
|
||||||
|
</breakpoint>
|
||||||
|
</default-breakpoints>
|
||||||
|
</breakpoint-manager>
|
||||||
|
</component>
|
||||||
|
</project>
|
||||||
61
README.md
61
README.md
@@ -1,3 +1,60 @@
|
|||||||
# parameter-estimation
|
# REEPS
|
||||||
|
LLEPE (Liquid-Liquid Extraction Parameter Estimator) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
|
||||||
|
|
||||||
Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems
|
|
||||||
|
|
||||||
|
## Installation
|
||||||
|
|
||||||
|
To install llepe, clone the repository with the command
|
||||||
|
|
||||||
|
```
|
||||||
|
$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
|
||||||
|
```
|
||||||
|
|
||||||
|
Navigate into the parameter-estimation folder with
|
||||||
|
```
|
||||||
|
cd parameter-estimation
|
||||||
|
```
|
||||||
|
and run the command below in your terminal
|
||||||
|
```
|
||||||
|
$ pip install -e.
|
||||||
|
```
|
||||||
|
For docs and tests, run
|
||||||
|
```
|
||||||
|
$ pip install -e .[docs,tests]
|
||||||
|
```
|
||||||
|
### Dependencies
|
||||||
|
llepe uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
|
||||||
|
|
||||||
|
## Usage
|
||||||
|
Check out examples in docs/examples
|
||||||
|
|
||||||
|
Readthedocs documentation are in docs/build/html/index.html
|
||||||
|
```python
|
||||||
|
from llepe import LLEPE
|
||||||
|
opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': 'Nd(H(A)2)3(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value': -4.7e6}}
|
||||||
|
|
||||||
|
searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
|
||||||
|
'phases_xml_filename': 'twophase.xml',
|
||||||
|
'opt_dict': opt_dict,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['Nd(H(A)2)3(org)'],
|
||||||
|
'extracted_species_ion_names': ['Nd+++'],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0}
|
||||||
|
searcher = LLEPE(**searcher_parameters)
|
||||||
|
est_enthalpy = searcher.fit()
|
||||||
|
searcher.update_xml(est_enthalpy)
|
||||||
|
searcher.parity_plot(print_r_squared=True)
|
||||||
|
```
|
||||||
|
|||||||
0
data/__init__.py
Normal file
0
data/__init__.py
Normal file
6
data/csvs/Nd_exp_data.csv
Normal file
6
data/csvs/Nd_exp_data.csv
Normal file
@@ -0,0 +1,6 @@
|
|||||||
|
HI(m),Heq,ZI(m),Zeq,REI,REeq(m),D(m)
|
||||||
|
0.01,0.08830357,1,0.92169643,0.05000119,0.0239,1.0921
|
||||||
|
0.01,0.10509409,1,0.90490591,0.09999803,0.0683,0.4641
|
||||||
|
0.01,0.1090171,1,0.9009829,0.1500057,0.117,0.2821
|
||||||
|
0.01,0.106012,1,0.903988,0.200004,0.168,0.1905
|
||||||
|
0.01,0.11893447,1,0.89106553,0.30001149,0.2637,0.1377
|
||||||
|
216
data/csvs/PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
216
data/csvs/PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
@@ -0,0 +1,216 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
|
||||||
|
Formiga (2016),0.316227766,0.316227766,1,1,0.038824182,0.036106489,0.075268817,0.011354951,0.010673654,0.063829787,0.104199378,0.102323789,0.018329939,0.046794403,0.046466843,0.007049345,0,0,0,0,0,0,0,0,0
|
||||||
|
Formiga (2016),0.1,0.1,1,1,0.038824182,0.023294509,0.666666667,0.011354951,0.007153619,0.587301587,0.104199378,0.087527477,0.19047619,0.046794403,0.044454683,0.052631579,0,0,0,0,0,0,0,0,0
|
||||||
|
Formiga (2016),0.01,0.01,1,1,0.038824182,0.011647255,2.333333333,0.011354951,0.003860683,1.941176471,0.104199378,0.065645608,0.587301587,0.046794403,0.040711131,0.149425287,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.02,0.02,1,1,0.048530227,0.029263727,0.658374793,0.04967791,0.035072604,0.416430595,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.048530227,0.032127011,0.510574018,0.04967791,0.037506822,0.324503311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.048530227,0.039018303,0.243781095,0.04967791,0.043070748,0.153402537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.048530227,0.046443428,0.044932079,0.04967791,0.048535318,0.023541453,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.259983361,0.197587354,0.315789474,0.088710553,0.071855548,0.234567901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.259983361,0.207986689,0.25,0.088710553,0.07540397,0.176470588,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.259983361,0.21578619,0.204819277,0.088710553,0.077178181,0.149425287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.259983361,0.244384359,0.063829787,0.088710553,0.08338792,0.063829787,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.017097653,0.33,0.008303308,0.006642646,0.25,0,0,0,0.054425491,0.050393973,0.08,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.013298174,0.71,0.008303308,0.005462702,0.52,0,0,0,0.054425491,0.048594188,0.12,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.009396644,1.42,0.008303308,0.003972875,1.09,0,0,0,0.054425491,0.047326514,0.15,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.008209342,1.77,0.008303308,0.002997584,1.77,0,0,0,0.054425491,0.045735706,0.19,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.018928042,0.201385664,0.008303308,0.007354823,0.128960943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.0508008,0.0305,0.6656,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.09999878,0.0763,0.3106,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.15009456,0.1232,0.2183,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.2000068,0.1708,0.171,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.30001216,0.2672,0.1228,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.0499975,0.035,0.4285,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.10000115,0.0785,0.2739,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.1500032,0.128,0.1719,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.20000832,0.1752,0.1416,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.29999816,0.2728,0.0997,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.05010115,0.0355,0.4113,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.10000382,0.0826,0.2107,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.1499967,0.1305,0.1494,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.2000008,0.178,0.1236,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.05,0.04,0.25,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.10029675,0.0865,0.1595,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.15000153,0.1351,0.1103,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.20054418,0.1838,0.0911,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29999441,0.2753,0.0897,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29998992,0.2811,0.0672,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.10000029,0.0221,3.5249,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000025,0.0575,1.6087,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999582,0.1037,0.9286,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.25000596,0.1494,0.6734,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000931,0.1997,0.5023,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.0500002,0.0106,3.717,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999641,0.0409,1.4449,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.14999806,0.0802,0.8703,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999448,0.1252,0.5974,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.29999394,0.2206,0.3599,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04999904,0.0221,1.2624,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999996,0.0573,0.7452,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000096,0.0984,0.5244,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999616,0.1414,0.4144,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30001016,0.2369,0.2664,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04799855,0.0313,0.5335,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.1000035,0.071,0.4085,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000453,0.1131,0.3263,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19980428,0.1586,0.2598,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000123,0.2517,0.1919,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.04999962,0.0363,0.3774,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.09999712,0.0844,0.1848,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.1499944,0.1345,0.1152,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.19999665,0.1835,0.0899,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.24999486,0.2329,0.0734,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.29998637,0.2833,0.0589,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.0499991,0.0395,0.2658,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.10000231,0.0881,0.1351,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.15000091,0.1367,0.0973,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.20009536,0.1856,0.0781,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.40540686,0.3846,0.0541,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.09999756,0.0897,0.1148,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.15000544,0.1391,0.0784,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.19999343,0.1883,0.0621,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.29999853,0.2881,0.0413,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.05030076,0.0444,0.1329,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.09999639,0.0919,0.0881,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.15000408,0.1413,0.0616,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.20049903,0.1917,0.0459,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.29948604,0.2883,0.0388,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.08666112,0.05352756,0.619,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.08666112,0.060900295,0.423,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.08666112,0.067916239,0.276,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.08666112,0.084878668,0.021,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.08666112,0.08666112,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.042983916,0.015124531,1.842,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.042983916,0.020410216,1.106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.042983916,0.026354332,0.631,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.042983916,0.039290599,0.094,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.042983916,0.042983916,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.005546312,3.16E-05,174.668,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.005546312,0.000451912,11.273,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.005546312,0.001558828,2.558,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.005546312,0.005400498,0.027,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.005546312,0.005546312,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1,1,0.1,0.087622932,0.141253754,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2,2,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,3,3,0.1,0.066613942,0.501187234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,1,1,0.1,0.075124079,0.331131121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,1,1,0.1,0.065582051,0.52480746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,1,1,0.1,0.059662917,0.676082975,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,2,2,0.1,0.079923999,0.251188643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,2,2,0.1,0.061313682,0.630957344,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,2,2,0.1,0.051151089,0.954992586,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,2,2,0.1,0.044837645,1.230268771,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,2,2,0.1,0.041450132,1.412537545,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,3,3,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,3,3,0.1,0.048273748,1.071519305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,3,3,0.1,0.040337083,1.479108388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,3,3,0.1,0.033900091,1.9498446,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,3,3,0.1,0.030387123,2.290867653,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.05000119,0.0239,1.0921,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.09999803,0.0683,0.4641,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.1500057,0.117,0.2821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.200004,0.168,0.1905,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.30001149,0.2637,0.1377,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.03453582,0.0201,0.7182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.09996185,0.0757,0.3205,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.19999308,0.1722,0.1614,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.04999817,0.0389,0.2853,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.1499974,0.133,0.1278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.19999876,0.1807,0.1068,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.2500032,0.232,0.0776,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.30001216,0.2807,0.0688,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.01996974,0.0189,0.0566,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.04997968,0.0478,0.0456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.15000144,0.1464,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.29998765,0.2957,0.0145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.04999786,0.0482,0.0373,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.10000096,0.0976,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.20000784,0.1968,0.0163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.09296866,0.06556323,0.418,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.09296866,0.066835844,0.391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.09296866,0.080076365,0.161,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.09296866,0.091957131,0.011,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.09296866,0.09296866,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.047548856,0.02373882,1.003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.047548856,0.025646632,0.854,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.047548856,0.034988121,0.359,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.047548856,0.045371046,0.048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.047548856,0.047548856,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0,0,0,0.00638716,5.54E-05,114.332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.00638716,0.000669233,8.544,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.00638716,0.002264147,1.821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.00638716,0.006323921,0.01,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.00638716,0.00638716,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.04999995,0.0259,0.9305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.09999925,0.0725,0.3793,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.20000715,0.1673,0.1955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.29999192,0.2648,0.1329,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.05000109,0.0307,0.6287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.10009624,0.0776,0.2899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.20000456,0.1736,0.1521,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.2999997,0.273,0.0989,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.05002915,0.0349,0.4335,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.09997622,0.0809,0.2358,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.14999553,0.1299,0.1547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.25001088,0.2272,0.1004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.04999995,0.0385,0.2987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.09999936,0.0864,0.1574,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.14998624,0.1343,0.1168,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.24999474,0.2334,0.0711,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.0499992,0.0415,0.2048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.10000199,0.0901,0.1099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.1999998,0.189,0.0582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.30000544,0.2888,0.0388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500503,0.0115,3.3522,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0999792,0.048,1.0829,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500016,0.0944,0.589,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.24999968,0.1864,0.3412,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000263,0.2371,0.2653,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05032248,0.0156,2.2258,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.10000216,0.0556,0.7986,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000255,0.1035,0.4493,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30392343,0.1997,0.5219,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000411,0.2471,0.2141,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999989,0.0219,1.2831,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999773,0.0623,0.6051,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000375,0.1105,0.3575,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2500038,0.2073,0.206,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30061536,0.2572,0.1688,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0502452,0.0408,0.2315,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999592,0.0842,0.1876,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.14999496,0.1334,0.1244,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1999935,0.1814,0.1025,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001088,0.2782,0.0784,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500005,0.047,2.1915
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999809,0.0857,1.3337
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2999996,0.1772,0.693
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05,0.016,2.125
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1000004,0.0445,1.2472
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000048,0.0828,0.8116
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999436,0.1214,0.6474
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999366,0.2083,0.4402
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999995,0.0333,0.5015
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999846,0.0694,0.4409
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000104,0.1108,0.3538
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999756,0.1526,0.3106
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999472,0.2416,0.2417
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.25000384,0.1984,0.2601
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500013,0.0405,0.2346
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999854,0.0838,0.1933
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999977,0.1753,0.1409
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999804,0.0908,0.1013
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19992651,0.1851,0.0801
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001335,0.2821,0.0635
|
||||||
|
6
data/csvs/exp_data.csv
Normal file
6
data/csvs/exp_data.csv
Normal file
@@ -0,0 +1,6 @@
|
|||||||
|
HI(m),REeq(m),D(m),ZI(m),Zeq,Heq,REI
|
||||||
|
0.01,0.0239,1.0921,1,0.92169643,0.08830357,0.05000119
|
||||||
|
0.01,0.0683,0.4641,1,0.90490591,0.10509409,0.09999803
|
||||||
|
0.01,0.117,0.2821,1,0.9009829,0.1090171,0.1500057
|
||||||
|
0.01,0.168,0.1905,1,0.903988,0.106012,0.200004
|
||||||
|
0.01,0.2637,0.1377,1,0.89106553,0.11893447,0.30001149
|
||||||
|
21
data/csvs/labeled_zeroes_removed_ce.csv
Normal file
21
data/csvs/labeled_zeroes_removed_ce.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Ce[M],Xaq Ce,D Ce
|
||||||
|
Li (1987) Ce,0.01,0.01,1,1,0.05080080000000001,0.0305,0.6656
|
||||||
|
Li (1987) Ce,0.01,0.01,1,1,0.09999878,0.0763,0.3106
|
||||||
|
Li (1987) Ce,0.01,0.01,1,1,0.15009456,0.1232,0.2183
|
||||||
|
Li (1987) Ce,0.01,0.01,1,1,0.20000679999999998,0.1708,0.171
|
||||||
|
Li (1987) Ce,0.01,0.01,1,1,0.30001216,0.2672,0.1228
|
||||||
|
Li (1987) Ce,0.03,0.03,1,1,0.0499975,0.035,0.4285
|
||||||
|
Li (1987) Ce,0.03,0.03,1,1,0.10000115,0.0785,0.2739
|
||||||
|
Li (1987) Ce,0.03,0.03,1,1,0.1500032,0.128,0.1719
|
||||||
|
Li (1987) Ce,0.03,0.03,1,1,0.20000832,0.1752,0.1416
|
||||||
|
Li (1987) Ce,0.03,0.03,1,1,0.29999816,0.2728,0.0997
|
||||||
|
Li (1987) Ce,0.05,0.05,1,1,0.05010115,0.0355,0.4113
|
||||||
|
Li (1987) Ce,0.05,0.05,1,1,0.10000382,0.0826,0.2107
|
||||||
|
Li (1987) Ce,0.05,0.05,1,1,0.1499967,0.1305,0.1494
|
||||||
|
Li (1987) Ce,0.05,0.05,1,1,0.20000079999999998,0.17800000000000002,0.1236
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.05,0.04,0.25
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.10029675,0.0865,0.1595
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.15000153,0.1351,0.1103
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.20054418,0.1838,0.0911
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.29999441,0.2753,0.0897
|
||||||
|
Li (1987) Ce,0.07,0.07,1,1,0.29998992,0.2811,0.0672
|
||||||
|
21
data/csvs/labeled_zeroes_removed_dy.csv
Normal file
21
data/csvs/labeled_zeroes_removed_dy.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Dy[M],Xaq Dy,D Dy
|
||||||
|
Li (1987) Dy,0.1,0.1,1,1,0.10000029,0.0221,3.5249
|
||||||
|
Li (1987) Dy,0.1,0.1,1,1,0.15000025,0.0575,1.6087
|
||||||
|
Li (1987) Dy,0.1,0.1,1,1,0.19999582,0.1037,0.9286
|
||||||
|
Li (1987) Dy,0.1,0.1,1,1,0.25000596,0.1494,0.6734
|
||||||
|
Li (1987) Dy,0.1,0.1,1,1,0.30000931,0.1997,0.5023
|
||||||
|
Li (1987) Dy,0.3,0.3,1,1,0.050000199999999995,0.0106,3.717
|
||||||
|
Li (1987) Dy,0.3,0.3,1,1,0.09999641,0.0409,1.4449
|
||||||
|
Li (1987) Dy,0.3,0.3,1,1,0.14999806,0.0802,0.8703
|
||||||
|
Li (1987) Dy,0.3,0.3,1,1,0.19999448,0.1252,0.5974
|
||||||
|
Li (1987) Dy,0.3,0.3,1,1,0.29999394,0.2206,0.3599
|
||||||
|
Li (1987) Dy,0.5,0.5,1,1,0.04999904,0.0221,1.2624
|
||||||
|
Li (1987) Dy,0.5,0.5,1,1,0.09999996,0.0573,0.7452
|
||||||
|
Li (1987) Dy,0.5,0.5,1,1,0.15000096,0.0984,0.5244
|
||||||
|
Li (1987) Dy,0.5,0.5,1,1,0.19999616,0.1414,0.4144
|
||||||
|
Li (1987) Dy,0.5,0.5,1,1,0.30001016,0.2369,0.2664
|
||||||
|
Li (1987) Dy,0.7,0.7,1,1,0.04799855,0.0313,0.5335
|
||||||
|
Li (1987) Dy,0.7,0.7,1,1,0.1000035,0.071,0.4085
|
||||||
|
Li (1987) Dy,0.7,0.7,1,1,0.15000453,0.1131,0.3263
|
||||||
|
Li (1987) Dy,0.7,0.7,1,1,0.19980428,0.1586,0.2598
|
||||||
|
Li (1987) Dy,0.7,0.7,1,1,0.30000123,0.2517,0.1919
|
||||||
|
21
data/csvs/labeled_zeroes_removed_la.csv
Normal file
21
data/csvs/labeled_zeroes_removed_la.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed La[M],Xaq La,D La
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.04999962,0.0363,0.3774
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.09999712,0.0844,0.1848
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.1499944,0.1345,0.1152
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.19999665,0.1835,0.0899
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.24999486,0.2329,0.0734
|
||||||
|
Li (1987) La,0.0001,0.0001,1,1,0.29998637,0.2833,0.0589
|
||||||
|
Li (1987) La,0.01,0.01,1,1,0.0499991,0.0395,0.2658
|
||||||
|
Li (1987) La,0.01,0.01,1,1,0.10000231,0.0881,0.1351
|
||||||
|
Li (1987) La,0.01,0.01,1,1,0.15000091,0.1367,0.0973
|
||||||
|
Li (1987) La,0.01,0.01,1,1,0.20009536,0.1856,0.0781
|
||||||
|
Li (1987) La,0.01,0.01,1,1,0.40540686,0.3846,0.0541
|
||||||
|
Li (1987) La,0.03,0.03,1,1,0.09999756,0.0897,0.1148
|
||||||
|
Li (1987) La,0.03,0.03,1,1,0.15000544,0.1391,0.0784
|
||||||
|
Li (1987) La,0.03,0.03,1,1,0.19999343,0.1883,0.0621
|
||||||
|
Li (1987) La,0.03,0.03,1,1,0.29999853,0.2881,0.0413
|
||||||
|
Li (1987) La,0.04,0.04,1,1,0.05030076,0.0444,0.1329
|
||||||
|
Li (1987) La,0.04,0.04,1,1,0.09999639,0.0919,0.0881
|
||||||
|
Li (1987) La,0.04,0.04,1,1,0.15000408,0.1413,0.0616
|
||||||
|
Li (1987) La,0.04,0.04,1,1,0.20049903,0.1917,0.0459
|
||||||
|
Li (1987) La,0.04,0.04,1,1,0.29948604,0.2883,0.0388
|
||||||
|
51
data/csvs/labeled_zeroes_removed_nd.csv
Normal file
51
data/csvs/labeled_zeroes_removed_nd.csv
Normal file
@@ -0,0 +1,51 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M],PC88A[M],PC88A[M],Feed Nd[M],Xaq Nd,D Nd
|
||||||
|
Lyon (2016) Nd,0.01,0.01,1,1,0.08666112,0.05352756,0.619
|
||||||
|
Lyon (2016) Nd,0.05,0.05,1,1,0.08666112,0.060900295,0.423
|
||||||
|
Lyon (2016) Nd,0.1,0.1,1,1,0.08666112,0.067916239,0.276
|
||||||
|
Lyon (2016) Nd,0.3,0.3,1,1,0.08666112,0.084878668,0.021
|
||||||
|
Lyon (2016) Nd,0.01,0.01,1,1,0.042983916,0.015124531,1.842
|
||||||
|
Lyon (2016) Nd,0.05,0.05,1,1,0.042983916,0.020410216,1.106
|
||||||
|
Lyon (2016) Nd,0.1,0.1,1,1,0.042983916,0.026354332,0.631
|
||||||
|
Lyon (2016) Nd,0.3,0.3,1,1,0.042983916,0.039290599,0.094
|
||||||
|
Lyon (2016) Nd,0.01,0.01,1,1,0.005546312,3.16E-05,174.668
|
||||||
|
Lyon (2016) Nd,0.05,0.05,1,1,0.005546312,0.000451912,11.273
|
||||||
|
Lyon (2016) Nd,0.1,0.1,1,1,0.005546312,0.001558828,2.558
|
||||||
|
Lyon (2016) Nd,0.3,0.3,1,1,0.005546312,0.005400498,0.027
|
||||||
|
Lee (2005) Nd,0.251,0.25,1,1,0.1,0.087622932,0.141253754
|
||||||
|
Lee (2005) Nd,0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578
|
||||||
|
Lee (2005) Nd,0.251,0.25,2,2,0.1,0.074253556,0.34673685
|
||||||
|
Lee (2005) Nd,0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171
|
||||||
|
Lee (2005) Nd,0.251,0.25,3,3,0.1,0.066613942,0.501187234
|
||||||
|
Lee (2005) Nd,0.134,0.13,1,1,0.1,0.075124079,0.331131121
|
||||||
|
Lee (2005) Nd,0.0835,0.08,1,1,0.1,0.065582051,0.52480746
|
||||||
|
Lee (2005) Nd,0.0285,0.03,1,1,0.1,0.059662917,0.676082975
|
||||||
|
Lee (2005) Nd,0.262,0.26,2,2,0.1,0.079923999,0.251188643
|
||||||
|
Lee (2005) Nd,0.134,0.13,2,2,0.1,0.061313682,0.630957344
|
||||||
|
Lee (2005) Nd,0.0835,0.08,2,2,0.1,0.051151089,0.954992586
|
||||||
|
Lee (2005) Nd,0.0285,0.03,2,2,0.1,0.044837645,1.230268771
|
||||||
|
Lee (2005) Nd,0.0114,0.01,2,2,0.1,0.041450132,1.412537545
|
||||||
|
Lee (2005) Nd,0.262,0.26,3,3,0.1,0.074253556,0.34673685
|
||||||
|
Lee (2005) Nd,0.134,0.13,3,3,0.1,0.048273748,1.071519305
|
||||||
|
Lee (2005) Nd,0.0835,0.08,3,3,0.1,0.040337083,1.479108388
|
||||||
|
Lee (2005) Nd,0.0285,0.03,3,3,0.1,0.033900091,1.9498446
|
||||||
|
Lee (2005) Nd,0.0114,0.01,3,3,0.1,0.030387123,2.290867653
|
||||||
|
Li (1987) Nd,0.01,0.01,1,1,0.05000119,0.0239,1.0921
|
||||||
|
Li (1987) Nd,0.01,0.01,1,1,0.09999803,0.0683,0.4641
|
||||||
|
Li (1987) Nd,0.01,0.01,1,1,0.1500057,0.117,0.2821
|
||||||
|
Li (1987) Nd,0.01,0.01,1,1,0.200004,0.168,0.1905
|
||||||
|
Li (1987) Nd,0.01,0.01,1,1,0.30001149,0.2637,0.1377
|
||||||
|
Li (1987) Nd,0.05,0.05,1,1,0.03453582,0.0201,0.7182
|
||||||
|
Li (1987) Nd,0.05,0.05,1,1,0.09996185,0.0757,0.3205
|
||||||
|
Li (1987) Nd,0.05,0.05,1,1,0.19999308,0.1722,0.1614
|
||||||
|
Li (1987) Nd,0.1,0.1,1,1,0.04999817,0.0389,0.2853
|
||||||
|
Li (1987) Nd,0.1,0.1,1,1,0.1499974,0.133,0.1278
|
||||||
|
Li (1987) Nd,0.1,0.1,1,1,0.19999876,0.1807,0.1068
|
||||||
|
Li (1987) Nd,0.1,0.1,1,1,0.2500032,0.232,0.0776
|
||||||
|
Li (1987) Nd,0.1,0.1,1,1,0.30001216,0.2807,0.0688
|
||||||
|
Li (1987) Nd,0.3,0.3,1,1,0.01996974,0.0189,0.0566
|
||||||
|
Li (1987) Nd,0.3,0.3,1,1,0.04997968,0.0478,0.0456
|
||||||
|
Li (1987) Nd,0.3,0.3,1,1,0.15000144,0.1464,0.0246
|
||||||
|
Li (1987) Nd,0.3,0.3,1,1,0.29998765,0.2957,0.0145
|
||||||
|
Li (1987) Nd,0.5,0.5,1,1,0.04999786,0.0482,0.0373
|
||||||
|
Li (1987) Nd,0.5,0.5,1,1,0.10000096,0.0976,0.0246
|
||||||
|
Li (1987) Nd,0.5,0.5,1,1,0.20000784,0.1968,0.0163
|
||||||
|
33
data/csvs/labeled_zeroes_removed_pr.csv
Normal file
33
data/csvs/labeled_zeroes_removed_pr.csv
Normal file
@@ -0,0 +1,33 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M],PC88A[M],PC88A[M],Feed Pr[M],Xaq Pr,D Pr
|
||||||
|
Lyon (2016) Pr,0.03,0.03,1,1,0.09296866,0.06556323,0.418
|
||||||
|
Lyon (2016) Pr,0.05,0.05,1,1,0.09296866,0.066835844,0.391
|
||||||
|
Lyon (2016) Pr,0.1,0.1,1,1,0.09296866,0.080076365,0.161
|
||||||
|
Lyon (2016) Pr,0.3,0.3,1,1,0.09296866,0.091957131,0.011
|
||||||
|
Lyon (2016) Pr,0.03,0.03,1,1,0.047548856,0.02373882,1.003
|
||||||
|
Lyon (2016) Pr,0.05,0.05,1,1,0.047548856,0.025646632,0.854
|
||||||
|
Lyon (2016) Pr,0.1,0.1,1,1,0.047548856,0.034988121,0.359
|
||||||
|
Lyon (2016) Pr,0.3,0.3,1,1,0.047548856,0.045371046,0.048
|
||||||
|
Lyon (2016) Pr,0.01,0.01,1,1,0.00638716,5.54E-05,114.332
|
||||||
|
Lyon (2016) Pr,0.05,0.05,1,1,0.00638716,0.000669233,8.544
|
||||||
|
Lyon (2016) Pr,0.1,0.1,1,1,0.00638716,0.002264147,1.821
|
||||||
|
Lyon (2016) Pr,0.3,0.3,1,1,0.00638716,0.006323921,0.01
|
||||||
|
Li (1987) Pr,0.01,0.01,1,1,0.04999995,0.0259,0.9305
|
||||||
|
Li (1987) Pr,0.01,0.01,1,1,0.09999925,0.0725,0.3793
|
||||||
|
Li (1987) Pr,0.01,0.01,1,1,0.20000715,0.1673,0.1955
|
||||||
|
Li (1987) Pr,0.01,0.01,1,1,0.29999192,0.2648,0.1329
|
||||||
|
Li (1987) Pr,0.03,0.03,1,1,0.05000109,0.0307,0.6287
|
||||||
|
Li (1987) Pr,0.03,0.03,1,1,0.10009624,0.0776,0.2899
|
||||||
|
Li (1987) Pr,0.03,0.03,1,1,0.20000456,0.1736,0.1521
|
||||||
|
Li (1987) Pr,0.03,0.03,1,1,0.2999997,0.273,0.0989
|
||||||
|
Li (1987) Pr,0.05,0.05,1,1,0.05002915,0.0349,0.4335
|
||||||
|
Li (1987) Pr,0.05,0.05,1,1,0.09997622,0.0809,0.2358
|
||||||
|
Li (1987) Pr,0.05,0.05,1,1,0.14999553,0.1299,0.1547
|
||||||
|
Li (1987) Pr,0.05,0.05,1,1,0.25001088,0.2272,0.1004
|
||||||
|
Li (1987) Pr,0.07,0.07,1,1,0.04999995,0.0385,0.2987
|
||||||
|
Li (1987) Pr,0.07,0.07,1,1,0.09999936,0.0864,0.1574
|
||||||
|
Li (1987) Pr,0.07,0.07,1,1,0.14998624,0.1343,0.1168
|
||||||
|
Li (1987) Pr,0.07,0.07,1,1,0.24999474,0.2334,0.0711
|
||||||
|
Li (1987) Pr,0.1,0.1,1,1,0.0499992,0.0415,0.2048
|
||||||
|
Li (1987) Pr,0.1,0.1,1,1,0.10000199,0.0901,0.1099
|
||||||
|
Li (1987) Pr,0.1,0.1,1,1,0.1999998,0.189,0.0582
|
||||||
|
Li (1987) Pr,0.1,0.1,1,1,0.30000544,0.2888,0.0388
|
||||||
|
21
data/csvs/labeled_zeroes_removed_sm.csv
Normal file
21
data/csvs/labeled_zeroes_removed_sm.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Sm[M],Xaq Sm,D Sm
|
||||||
|
Li (1987) Sm,0.01,0.01,1,1,0.050050300000000006,0.0115,3.3522
|
||||||
|
Li (1987) Sm,0.01,0.01,1,1,0.09997919999999999,0.048,1.0829
|
||||||
|
Li (1987) Sm,0.01,0.01,1,1,0.1500016,0.0944,0.589
|
||||||
|
Li (1987) Sm,0.01,0.01,1,1,0.24999968,0.1864,0.3412
|
||||||
|
Li (1987) Sm,0.01,0.01,1,1,0.30000263,0.2371,0.2653
|
||||||
|
Li (1987) Sm,0.05,0.05,1,1,0.05032248,0.0156,2.2258
|
||||||
|
Li (1987) Sm,0.05,0.05,1,1,0.10000216,0.0556,0.7986
|
||||||
|
Li (1987) Sm,0.05,0.05,1,1,0.15000255,0.1035,0.4493
|
||||||
|
Li (1987) Sm,0.05,0.05,1,1,0.30392343,0.1997,0.5219
|
||||||
|
Li (1987) Sm,0.05,0.05,1,1,0.30000411,0.2471,0.2141
|
||||||
|
Li (1987) Sm,0.1,0.1,1,1,0.04999989,0.0219,1.2831
|
||||||
|
Li (1987) Sm,0.1,0.1,1,1,0.09999773,0.0623,0.6051
|
||||||
|
Li (1987) Sm,0.1,0.1,1,1,0.15000375,0.1105,0.3575
|
||||||
|
Li (1987) Sm,0.1,0.1,1,1,0.2500038,0.2073,0.20600000000000002
|
||||||
|
Li (1987) Sm,0.1,0.1,1,1,0.30061536,0.2572,0.1688
|
||||||
|
Li (1987) Sm,0.3,0.3,1,1,0.0502452,0.0408,0.2315
|
||||||
|
Li (1987) Sm,0.3,0.3,1,1,0.09999592,0.0842,0.1876
|
||||||
|
Li (1987) Sm,0.3,0.3,1,1,0.14999496,0.1334,0.1244
|
||||||
|
Li (1987) Sm,0.3,0.3,1,1,0.1999935,0.1814,0.1025
|
||||||
|
Li (1987) Sm,0.3,0.3,1,1,0.30001088,0.2782,0.0784
|
||||||
|
21
data/csvs/labeled_zeroes_removed_y.csv
Normal file
21
data/csvs/labeled_zeroes_removed_y.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Y[M],Xaq Y,D Y
|
||||||
|
Li (1987) Y,0.1,0.1,1,1,0.1500005,0.047,2.1915
|
||||||
|
Li (1987) Y,0.1,0.1,1,1,0.19999809,0.0857,1.3337
|
||||||
|
Li (1987) Y,0.1,0.1,1,1,0.2999996,0.1772,0.693
|
||||||
|
Li (1987) Y,0.5,0.5,1,1,0.05,0.016,2.125
|
||||||
|
Li (1987) Y,0.5,0.5,1,1,0.10000039999999999,0.0445,1.2472
|
||||||
|
Li (1987) Y,0.5,0.5,1,1,0.15000048,0.0828,0.8116
|
||||||
|
Li (1987) Y,0.5,0.5,1,1,0.19999436,0.1214,0.6474
|
||||||
|
Li (1987) Y,0.5,0.5,1,1,0.29999366,0.2083,0.4402
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.04999995,0.0333,0.5015
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.09999846,0.0694,0.4409
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.15000104,0.1108,0.3538
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.19999756,0.1526,0.3106
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.29999472,0.2416,0.2417
|
||||||
|
Li (1987) Y,1.0,1.0,1,1,0.25000384,0.1984,0.2601
|
||||||
|
Li (1987) Y,1.5,1.5,1,1,0.050001300000000005,0.0405,0.2346
|
||||||
|
Li (1987) Y,1.5,1.5,1,1,0.09999854,0.0838,0.1933
|
||||||
|
Li (1987) Y,1.5,1.5,1,1,0.19999977,0.1753,0.1409
|
||||||
|
Li (1987) Y,2.0,2.0,1,1,0.09999804,0.0908,0.1013
|
||||||
|
Li (1987) Y,2.0,2.0,1,1,0.19992651,0.1851,0.0801
|
||||||
|
Li (1987) Y,2.0,2.0,1,1,0.30001335,0.2821,0.0635
|
||||||
|
8
data/csvs/may_pitzer_params.csv
Normal file
8
data/csvs/may_pitzer_params.csv
Normal file
@@ -0,0 +1,8 @@
|
|||||||
|
species,beta0,beta1,Cphi
|
||||||
|
Ce,0.6005,4.91,-0.02619
|
||||||
|
Dy,0.6129,5.359,-0.0197
|
||||||
|
La,0.593,5.277,-0.02434
|
||||||
|
Nd,0.5877,5.206,-0.01969
|
||||||
|
Pr,0.5879,5.448,-0.02067
|
||||||
|
Sm,0.5978,5.279,-0.01992
|
||||||
|
Y,0.6248,5.66,-0.01563
|
||||||
|
21
data/csvs/multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
21
data/csvs/multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
@@ -0,0 +1,21 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
|
||||||
|
Lyon (2016),0.02,0.02,1,1,0.048530227,0.029263727,0.658374793,0.04967791,0.035072604,0.416430595,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.048530227,0.032127011,0.510574018,0.04967791,0.037506822,0.324503311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.048530227,0.039018303,0.243781095,0.04967791,0.043070748,0.153402537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.048530227,0.046443428,0.044932079,0.04967791,0.048535318,0.023541453,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.017097653,0.33,0.008303308,0.006642646,0.25,0,0,0,0.054425491,0.050393973,0.08,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.013298174,0.71,0.008303308,0.005462702,0.52,0,0,0,0.054425491,0.048594188,0.12,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.009396644,1.42,0.008303308,0.003972875,1.09,0,0,0,0.054425491,0.047326514,0.15,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.008209342,1.77,0.008303308,0.002997584,1.77,0,0,0,0.054425491,0.045735706,0.19,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.018928042,0.201385664,0.008303308,0.007354823,0.128960943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
|
||||||
|
209
data/csvs/no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
209
data/csvs/no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
@@ -0,0 +1,209 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
|
||||||
|
Lyon (2016),0.02,0.02,1,1,0.048530227,0.029263727,0.658374793,0.04967791,0.035072604,0.416430595,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.048530227,0.032127011,0.510574018,0.04967791,0.037506822,0.324503311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.048530227,0.039018303,0.243781095,0.04967791,0.043070748,0.153402537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.048530227,0.046443428,0.044932079,0.04967791,0.048535318,0.023541453,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.017097653,0.33,0.008303308,0.006642646,0.25,0,0,0,0.054425491,0.050393973,0.08,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.013298174,0.71,0.008303308,0.005462702,0.52,0,0,0,0.054425491,0.048594188,0.12,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.009396644,1.42,0.008303308,0.003972875,1.09,0,0,0,0.054425491,0.047326514,0.15,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.008209342,1.77,0.008303308,0.002997584,1.77,0,0,0,0.054425491,0.045735706,0.19,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.018928042,0.201385664,0.008303308,0.007354823,0.128960943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.0508008,0.0305,0.6656,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.09999878,0.0763,0.3106,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.15009456,0.1232,0.2183,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.2000068,0.1708,0.171,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.30001216,0.2672,0.1228,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.0499975,0.035,0.4285,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.10000115,0.0785,0.2739,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.1500032,0.128,0.1719,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.20000832,0.1752,0.1416,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.29999816,0.2728,0.0997,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.05010115,0.0355,0.4113,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.10000382,0.0826,0.2107,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.1499967,0.1305,0.1494,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.2000008,0.178,0.1236,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.05,0.04,0.25,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.10029675,0.0865,0.1595,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.15000153,0.1351,0.1103,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.20054418,0.1838,0.0911,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29999441,0.2753,0.0897,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29998992,0.2811,0.0672,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.10000029,0.0221,3.5249,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000025,0.0575,1.6087,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999582,0.1037,0.9286,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.25000596,0.1494,0.6734,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000931,0.1997,0.5023,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.0500002,0.0106,3.717,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999641,0.0409,1.4449,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.14999806,0.0802,0.8703,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999448,0.1252,0.5974,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.29999394,0.2206,0.3599,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04999904,0.0221,1.2624,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999996,0.0573,0.7452,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000096,0.0984,0.5244,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999616,0.1414,0.4144,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30001016,0.2369,0.2664,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04799855,0.0313,0.5335,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.1000035,0.071,0.4085,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000453,0.1131,0.3263,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19980428,0.1586,0.2598,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000123,0.2517,0.1919,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.04999962,0.0363,0.3774,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.09999712,0.0844,0.1848,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.1499944,0.1345,0.1152,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.19999665,0.1835,0.0899,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.24999486,0.2329,0.0734,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.29998637,0.2833,0.0589,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.0499991,0.0395,0.2658,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.10000231,0.0881,0.1351,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.15000091,0.1367,0.0973,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.20009536,0.1856,0.0781,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.40540686,0.3846,0.0541,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.09999756,0.0897,0.1148,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.15000544,0.1391,0.0784,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.19999343,0.1883,0.0621,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.29999853,0.2881,0.0413,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.05030076,0.0444,0.1329,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.09999639,0.0919,0.0881,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.15000408,0.1413,0.0616,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.20049903,0.1917,0.0459,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.29948604,0.2883,0.0388,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.08666112,0.05352756,0.619,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.08666112,0.060900295,0.423,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.08666112,0.067916239,0.276,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.08666112,0.084878668,0.021,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.08666112,0.08666112,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.042983916,0.015124531,1.842,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.042983916,0.020410216,1.106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.042983916,0.026354332,0.631,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.042983916,0.039290599,0.094,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.042983916,0.042983916,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.005546312,3.16E-05,174.668,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.005546312,0.000451912,11.273,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.005546312,0.001558828,2.558,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.005546312,0.005400498,0.027,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0.005546312,0.005546312,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1,1,0.1,0.087622932,0.141253754,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2,2,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,3,3,0.1,0.066613942,0.501187234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,1,1,0.1,0.075124079,0.331131121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,1,1,0.1,0.065582051,0.52480746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,1,1,0.1,0.059662917,0.676082975,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,2,2,0.1,0.079923999,0.251188643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,2,2,0.1,0.061313682,0.630957344,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,2,2,0.1,0.051151089,0.954992586,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,2,2,0.1,0.044837645,1.230268771,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,2,2,0.1,0.041450132,1.412537545,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,3,3,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,3,3,0.1,0.048273748,1.071519305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,3,3,0.1,0.040337083,1.479108388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,3,3,0.1,0.033900091,1.9498446,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,3,3,0.1,0.030387123,2.290867653,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.05000119,0.0239,1.0921,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.09999803,0.0683,0.4641,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.1500057,0.117,0.2821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.200004,0.168,0.1905,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.30001149,0.2637,0.1377,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.03453582,0.0201,0.7182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.09996185,0.0757,0.3205,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.19999308,0.1722,0.1614,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.04999817,0.0389,0.2853,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.1499974,0.133,0.1278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.19999876,0.1807,0.1068,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.2500032,0.232,0.0776,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.30001216,0.2807,0.0688,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.01996974,0.0189,0.0566,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.04997968,0.0478,0.0456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.15000144,0.1464,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.29998765,0.2957,0.0145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.04999786,0.0482,0.0373,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.10000096,0.0976,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.20000784,0.1968,0.0163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.09296866,0.06556323,0.418,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.09296866,0.066835844,0.391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.09296866,0.080076365,0.161,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.09296866,0.091957131,0.011,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.09296866,0.09296866,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.047548856,0.02373882,1.003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.047548856,0.025646632,0.854,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.047548856,0.034988121,0.359,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.047548856,0.045371046,0.048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.047548856,0.047548856,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0,0,0,0.00638716,5.54E-05,114.332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.00638716,0.000669233,8.544,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.00638716,0.002264147,1.821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.00638716,0.006323921,0.01,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.5,0.5,1,1,0,0,0,0.00638716,0.00638716,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.04999995,0.0259,0.9305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.09999925,0.0725,0.3793,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.20000715,0.1673,0.1955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.29999192,0.2648,0.1329,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.05000109,0.0307,0.6287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.10009624,0.0776,0.2899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.20000456,0.1736,0.1521,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.2999997,0.273,0.0989,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.05002915,0.0349,0.4335,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.09997622,0.0809,0.2358,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.14999553,0.1299,0.1547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.25001088,0.2272,0.1004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.04999995,0.0385,0.2987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.09999936,0.0864,0.1574,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.14998624,0.1343,0.1168,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.24999474,0.2334,0.0711,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.0499992,0.0415,0.2048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.10000199,0.0901,0.1099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.1999998,0.189,0.0582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.30000544,0.2888,0.0388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500503,0.0115,3.3522,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0999792,0.048,1.0829,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500016,0.0944,0.589,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.24999968,0.1864,0.3412,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000263,0.2371,0.2653,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05032248,0.0156,2.2258,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.10000216,0.0556,0.7986,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000255,0.1035,0.4493,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30392343,0.1997,0.5219,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000411,0.2471,0.2141,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999989,0.0219,1.2831,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999773,0.0623,0.6051,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000375,0.1105,0.3575,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2500038,0.2073,0.206,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30061536,0.2572,0.1688,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0502452,0.0408,0.2315,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999592,0.0842,0.1876,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.14999496,0.1334,0.1244,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1999935,0.1814,0.1025,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001088,0.2782,0.0784,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500005,0.047,2.1915
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999809,0.0857,1.3337
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2999996,0.1772,0.693
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05,0.016,2.125
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1000004,0.0445,1.2472
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000048,0.0828,0.8116
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999436,0.1214,0.6474
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999366,0.2083,0.4402
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999995,0.0333,0.5015
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999846,0.0694,0.4409
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000104,0.1108,0.3538
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999756,0.1526,0.3106
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999472,0.2416,0.2417
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.25000384,0.1984,0.2601
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500013,0.0405,0.2346
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999854,0.0838,0.1933
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999977,0.1753,0.1409
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999804,0.0908,0.1013
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19992651,0.1851,0.0801
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001335,0.2821,0.0635
|
||||||
|
210
data/csvs/zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
210
data/csvs/zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
@@ -0,0 +1,210 @@
|
|||||||
|
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
|
||||||
|
Formiga (2016),0.316227766,0.316227766,1,1,0.038824182,0.036106489,0.075268817,0.011354951,0.010673654,0.063829787,0.104199378,0.102323789,0.018329939,0.046794403,0.046466843,0.007049345,0,0,0,0,0,0,0,0,0
|
||||||
|
Formiga (2016),0.1,0.1,1,1,0.038824182,0.023294509,0.666666667,0.011354951,0.007153619,0.587301587,0.104199378,0.087527477,0.19047619,0.046794403,0.044454683,0.052631579,0,0,0,0,0,0,0,0,0
|
||||||
|
Formiga (2016),0.01,0.01,1,1,0.038824182,0.011647255,2.333333333,0.011354951,0.003860683,1.941176471,0.104199378,0.065645608,0.587301587,0.046794403,0.040711131,0.149425287,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.02,0.02,1,1,0.048530227,0.029263727,0.658374793,0.04967791,0.035072604,0.416430595,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.048530227,0.032127011,0.510574018,0.04967791,0.037506822,0.324503311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.048530227,0.039018303,0.243781095,0.04967791,0.043070748,0.153402537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.048530227,0.046443428,0.044932079,0.04967791,0.048535318,0.023541453,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.259983361,0.197587354,0.315789474,0.088710553,0.071855548,0.234567901,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.259983361,0.207986689,0.25,0.088710553,0.07540397,0.176470588,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.259983361,0.21578619,0.204819277,0.088710553,0.077178181,0.149425287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.259983361,0.244384359,0.063829787,0.088710553,0.08338792,0.063829787,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.017097653,0.33,0.008303308,0.006642646,0.25,0,0,0,0.054425491,0.050393973,0.08,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.013298174,0.71,0.008303308,0.005462702,0.52,0,0,0,0.054425491,0.048594188,0.12,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.009396644,1.42,0.008303308,0.003972875,1.09,0,0,0,0.054425491,0.047326514,0.15,0,0,0,0,0,0,0,0,0
|
||||||
|
Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.008209342,1.77,0.008303308,0.002997584,1.77,0,0,0,0.054425491,0.045735706,0.19,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.018928042,0.201385664,0.008303308,0.007354823,0.128960943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Banda (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
|
||||||
|
Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.0508008,0.0305,0.6656,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.09999878,0.0763,0.3106,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.15009456,0.1232,0.2183,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.2000068,0.1708,0.171,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0.30001216,0.2672,0.1228,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.0499975,0.035,0.4285,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.10000115,0.0785,0.2739,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.1500032,0.128,0.1719,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.20000832,0.1752,0.1416,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0.29999816,0.2728,0.0997,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.05010115,0.0355,0.4113,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.10000382,0.0826,0.2107,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.1499967,0.1305,0.1494,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0.2000008,0.178,0.1236,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.05,0.04,0.25,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.10029675,0.0865,0.1595,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.15000153,0.1351,0.1103,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.20054418,0.1838,0.0911,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29999441,0.2753,0.0897,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0,0,0,0.29998992,0.2811,0.0672,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.10000029,0.0221,3.5249,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000025,0.0575,1.6087,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999582,0.1037,0.9286,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.25000596,0.1494,0.6734,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000931,0.1997,0.5023,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.0500002,0.0106,3.717,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999641,0.0409,1.4449,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.14999806,0.0802,0.8703,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999448,0.1252,0.5974,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.29999394,0.2206,0.3599,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04999904,0.0221,1.2624,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.09999996,0.0573,0.7452,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000096,0.0984,0.5244,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19999616,0.1414,0.4144,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30001016,0.2369,0.2664,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.04799855,0.0313,0.5335,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.1000035,0.071,0.4085,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.15000453,0.1131,0.3263,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.19980428,0.1586,0.2598,0,0,0,0,0,0
|
||||||
|
Li (1987),0.7,0.7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0.30000123,0.2517,0.1919,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.04999962,0.0363,0.3774,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.09999712,0.0844,0.1848,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.1499944,0.1345,0.1152,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.19999665,0.1835,0.0899,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.24999486,0.2329,0.0734,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.0001,0.0001,1,1,0,0,0,0,0,0,0,0,0,0.29998637,0.2833,0.0589,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.0499991,0.0395,0.2658,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.10000231,0.0881,0.1351,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.15000091,0.1367,0.0973,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.20009536,0.1856,0.0781,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0.40540686,0.3846,0.0541,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.09999756,0.0897,0.1148,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.15000544,0.1391,0.0784,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.19999343,0.1883,0.0621,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0,0,0,0,0,0,0.29999853,0.2881,0.0413,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.05030076,0.0444,0.1329,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.09999639,0.0919,0.0881,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.15000408,0.1413,0.0616,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.20049903,0.1917,0.0459,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.04,0.04,1,1,0,0,0,0,0,0,0,0,0,0.29948604,0.2883,0.0388,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.08666112,0.05352756,0.619,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.08666112,0.060900295,0.423,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.08666112,0.067916239,0.276,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.08666112,0.084878668,0.021,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.042983916,0.015124531,1.842,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.042983916,0.020410216,1.106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.042983916,0.026354332,0.631,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.042983916,0.039290599,0.094,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0.005546312,3.16E-05,174.668,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0.005546312,0.000451912,11.273,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0.005546312,0.001558828,2.558,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0.005546312,0.005400498,0.027,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1,1,0.1,0.087622932,0.141253754,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2,2,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.251,0.25,3,3,0.1,0.066613942,0.501187234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,1,1,0.1,0.075124079,0.331131121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,1,1,0.1,0.065582051,0.52480746,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,1,1,0.1,0.059662917,0.676082975,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,2,2,0.1,0.079923999,0.251188643,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,2,2,0.1,0.061313682,0.630957344,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,2,2,0.1,0.051151089,0.954992586,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,2,2,0.1,0.044837645,1.230268771,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,2,2,0.1,0.041450132,1.412537545,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.262,0.26,3,3,0.1,0.074253556,0.34673685,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.134,0.13,3,3,0.1,0.048273748,1.071519305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0835,0.08,3,3,0.1,0.040337083,1.479108388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0285,0.03,3,3,0.1,0.033900091,1.9498446,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lee (2005),0.0114,0.01,3,3,0.1,0.030387123,2.290867653,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.05000119,0.0239,1.0921,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.09999803,0.0683,0.4641,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.1500057,0.117,0.2821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.200004,0.168,0.1905,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0.30001149,0.2637,0.1377,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.03453582,0.0201,0.7182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.09996185,0.0757,0.3205,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0.19999308,0.1722,0.1614,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.04999817,0.0389,0.2853,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.1499974,0.133,0.1278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.19999876,0.1807,0.1068,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.2500032,0.232,0.0776,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0.30001216,0.2807,0.0688,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.01996974,0.0189,0.0566,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.04997968,0.0478,0.0456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.15000144,0.1464,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0.29998765,0.2957,0.0145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.04999786,0.0482,0.0373,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.10000096,0.0976,0.0246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.5,0.5,1,1,0.20000784,0.1968,0.0163,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.09296866,0.06556323,0.418,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.09296866,0.066835844,0.391,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.09296866,0.080076365,0.161,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.09296866,0.091957131,0.011,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.03,0.03,1,1,0,0,0,0.047548856,0.02373882,1.003,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.047548856,0.025646632,0.854,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.047548856,0.034988121,0.359,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.047548856,0.045371046,0.048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.01,0.01,1,1,0,0,0,0.00638716,5.54E-05,114.332,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.05,0.05,1,1,0,0,0,0.00638716,0.000669233,8.544,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.1,0.1,1,1,0,0,0,0.00638716,0.002264147,1.821,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Lyon (2016),0.3,0.3,1,1,0,0,0,0.00638716,0.006323921,0.01,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.04999995,0.0259,0.9305,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.09999925,0.0725,0.3793,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.20000715,0.1673,0.1955,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0.29999192,0.2648,0.1329,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.05000109,0.0307,0.6287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.10009624,0.0776,0.2899,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.20000456,0.1736,0.1521,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.03,0.03,1,1,0,0,0,0.2999997,0.273,0.0989,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.05002915,0.0349,0.4335,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.09997622,0.0809,0.2358,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.14999553,0.1299,0.1547,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0.25001088,0.2272,0.1004,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.04999995,0.0385,0.2987,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.09999936,0.0864,0.1574,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.14998624,0.1343,0.1168,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.07,0.07,1,1,0,0,0,0.24999474,0.2334,0.0711,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.0499992,0.0415,0.2048,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.10000199,0.0901,0.1099,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.1999998,0.189,0.0582,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0.30000544,0.2888,0.0388,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500503,0.0115,3.3522,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0999792,0.048,1.0829,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500016,0.0944,0.589,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.24999968,0.1864,0.3412,0,0,0
|
||||||
|
Li (1987),0.01,0.01,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000263,0.2371,0.2653,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05032248,0.0156,2.2258,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.10000216,0.0556,0.7986,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000255,0.1035,0.4493,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30392343,0.1997,0.5219,0,0,0
|
||||||
|
Li (1987),0.05,0.05,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30000411,0.2471,0.2141,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999989,0.0219,1.2831,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999773,0.0623,0.6051,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000375,0.1105,0.3575,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2500038,0.2073,0.206,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30061536,0.2572,0.1688,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0502452,0.0408,0.2315,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999592,0.0842,0.1876,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.14999496,0.1334,0.1244,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1999935,0.1814,0.1025,0,0,0
|
||||||
|
Li (1987),0.3,0.3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001088,0.2782,0.0784,0,0,0
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1500005,0.047,2.1915
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999809,0.0857,1.3337
|
||||||
|
Li (1987),0.1,0.1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.2999996,0.1772,0.693
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.05,0.016,2.125
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.1000004,0.0445,1.2472
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000048,0.0828,0.8116
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999436,0.1214,0.6474
|
||||||
|
Li (1987),0.5,0.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999366,0.2083,0.4402
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.04999995,0.0333,0.5015
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999846,0.0694,0.4409
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.15000104,0.1108,0.3538
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999756,0.1526,0.3106
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.29999472,0.2416,0.2417
|
||||||
|
Li (1987),1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.25000384,0.1984,0.2601
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.0500013,0.0405,0.2346
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999854,0.0838,0.1933
|
||||||
|
Li (1987),1.5,1.5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19999977,0.1753,0.1409
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.09999804,0.0908,0.1013
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.19992651,0.1851,0.0801
|
||||||
|
Li (1987),2,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.30001335,0.2821,0.0635
|
||||||
|
8
data/csvs/zeroes_removed_min_h0_pitzer_lin_params.csv
Normal file
8
data/csvs/zeroes_removed_min_h0_pitzer_lin_params.csv
Normal file
@@ -0,0 +1,8 @@
|
|||||||
|
,species,slope,intercept
|
||||||
|
0,Nd,3.000419727896623,-795340.4205623841
|
||||||
|
1,Pr,2.9947634514300585,-812098.2612992612
|
||||||
|
2,Ce,2.9999638712218615,-797736.0628337285
|
||||||
|
3,La,2.999891115669218,-796947.1165858557
|
||||||
|
4,Dy,3.0047799810800417,-797942.4465453301
|
||||||
|
5,Sm,3.004641443857438,-788584.0264811738
|
||||||
|
6,Y,3.0034812142034917,-808803.511500664
|
||||||
|
1
data/jsons/min_h0_guess_ext_h0.txt
Normal file
1
data/jsons/min_h0_guess_ext_h0.txt
Normal file
@@ -0,0 +1 @@
|
|||||||
|
{"(HA)2(org)_h0": {"upper_element_name": "species", "upper_attrib_name": "name", "upper_attrib_value": "(HA)2(org)", "lower_element_name": "h0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": "{0}", "input_value": -1376877.1544988335}}
|
||||||
1
data/jsons/min_h0_pitzer_params.txt
Normal file
1
data/jsons/min_h0_pitzer_params.txt
Normal file
File diff suppressed because one or more lines are too long
324
data/xmls/PC88A_HCL_Ce.xml
Normal file
324
data/xmls/PC88A_HCL_Ce.xml
Normal file
@@ -0,0 +1,324 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Ce dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Ce(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Ce+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Ce C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
338
data/xmls/PC88A_HCL_Ce_w_pitzer.xml
Normal file
338
data/xmls/PC88A_HCL_Ce_w_pitzer.xml
Normal file
@@ -0,0 +1,338 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Ce dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Ce(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Ce+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 16:15 7-31-2020"> 0.6005, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:15 7-31-2020"> 4.91, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:15 7-31-2020"> -0.026189999999999998, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Ce C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
481
data/xmls/PC88A_HCL_Dy.xml
Normal file
481
data/xmls/PC88A_HCL_Dy.xml
Normal file
@@ -0,0 +1,481 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Dy+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
495
data/xmls/PC88A_HCL_Dy_w_pitzer.xml
Normal file
495
data/xmls/PC88A_HCL_Dy_w_pitzer.xml
Normal file
@@ -0,0 +1,495 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Dy+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 16:18 7-31-2020"> 0.6129, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:18 7-31-2020"> 5.359, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:18 7-31-2020"> -0.0197, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
324
data/xmls/PC88A_HCL_La.xml
Normal file
324
data/xmls/PC88A_HCL_La.xml
Normal file
@@ -0,0 +1,324 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P La dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- La+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
339
data/xmls/PC88A_HCL_La_w_pitzer.xml
Normal file
339
data/xmls/PC88A_HCL_La_w_pitzer.xml
Normal file
@@ -0,0 +1,339 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P La dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- La+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 16:16 7-31-2020"> 0.593, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:16 7-31-2020"> 5.277, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:16 7-31-2020"> -0.02434, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
325
data/xmls/PC88A_HCL_Nd.xml
Normal file
325
data/xmls/PC88A_HCL_Nd.xml
Normal file
@@ -0,0 +1,325 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:8 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:8 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Nd C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
606
data/xmls/PC88A_HCL_NdPrCeLaDySmY.xml
Normal file
606
data/xmls/PC88A_HCL_NdPrCeLaDySmY.xml
Normal file
@@ -0,0 +1,606 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-1059541.4005512903</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978649.6160132056</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985038.4367615725</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978119.7710579354</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3977135.4681356866</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985847.427512692</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-4001903.249479101</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3976184.3569597593</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume>0.9642</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
716
data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
Normal file
716
data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
Normal file
@@ -0,0 +1,716 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-1376877.1544988335</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4926549.797810851</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4935519.640701385</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4928317.781440989</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4927428.65973482</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4935155.356789877</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4944228.17930387</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4925606.187988869</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume>0.9642</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5879108393945309, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.7459775851223264, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.612950248542597, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:32 7-31-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:32 7-31-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
341
data/xmls/PC88A_HCL_Nd_w_pitzer.xml
Normal file
341
data/xmls/PC88A_HCL_Nd_w_pitzer.xml
Normal file
@@ -0,0 +1,341 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 16:13 7-31-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:13 7-31-2020"> 5.206, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:13 7-31-2020"> -0.01969, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Nd C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
325
data/xmls/PC88A_HCL_Pr.xml
Normal file
325
data/xmls/PC88A_HCL_Pr.xml
Normal file
@@ -0,0 +1,325 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Pr dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Pr+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
341
data/xmls/PC88A_HCL_Pr_w_pitzer.xml
Normal file
341
data/xmls/PC88A_HCL_Pr_w_pitzer.xml
Normal file
@@ -0,0 +1,341 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Pr dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Pr+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<binarySaltParameters anion="NO3-" cation="H+">
|
||||||
|
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
02mar (Table 3)
|
||||||
|
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||||
|
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||||
|
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||||
|
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||||
|
molality-based model.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 16:15 7-31-2020"> 0.5879, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:15 7-31-2020"> 5.4479999999999995, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:15 7-31-2020"> -0.020669999999999997, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> 1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||||
|
<a2 units="cal/gmol"> -228.5 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
483
data/xmls/PC88A_HCL_Sm.xml
Normal file
483
data/xmls/PC88A_HCL_Sm.xml
Normal file
@@ -0,0 +1,483 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Sm+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
498
data/xmls/PC88A_HCL_Sm_w_pitzer.xml
Normal file
498
data/xmls/PC88A_HCL_Sm_w_pitzer.xml
Normal file
@@ -0,0 +1,498 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Sm+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 16:19 7-31-2020"> 0.5978, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:19 7-31-2020"> 5.279, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:19 7-31-2020"> -0.01992, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
481
data/xmls/PC88A_HCL_Y.xml
Normal file
481
data/xmls/PC88A_HCL_Y.xml
Normal file
@@ -0,0 +1,481 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
496
data/xmls/PC88A_HCL_Y_w_pitzer.xml
Normal file
496
data/xmls/PC88A_HCL_Y_w_pitzer.xml
Normal file
@@ -0,0 +1,496 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-1460300.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.32</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-5177400.0</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="yep">0.94</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 16:22 7-31-2020"> 0.6248, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 16:22 7-31-2020"> 5.66, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 16:22 7-31-2020"> -0.01563, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
942
data/xmls/elementz.xml
Normal file
942
data/xmls/elementz.xml
Normal file
@@ -0,0 +1,942 @@
|
|||||||
|
<ctml>
|
||||||
|
<elementData caseSensitive="no">
|
||||||
|
<element name="H" atomicWt = "1.00794" atomicNumber = "1">
|
||||||
|
<entropy298 value = "65.340E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 H2gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and Chemical Reference
|
||||||
|
Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="D" atomicWt = "2.014102" atomicNumber = "1" >
|
||||||
|
<entropy298 value = "72.480E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1040.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Tr" atomicWt = "3.016327" atomicNumber = "1" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
There is no reference state thermodynamic data tabulated
|
||||||
|
for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="He" atomicWt = "4.00260" atomicNumber = "2" >
|
||||||
|
<entropy298 value = "126.152E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1361.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Li" atomicWt = "6.941" atomicNumber = "3" >
|
||||||
|
<entropy298 value = "29.085E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1493.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Be" atomicWt = "9.012182" atomicNumber = "4" >
|
||||||
|
<entropy298 value = "9.440E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 361.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="B" atomicWt = "10.811" atomicNumber = "5" >
|
||||||
|
<entropy298 value = "5.834E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 177.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="C" atomicWt = "12.011" atomicNumber = "6">
|
||||||
|
<entropy298 value = "5.740E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 550.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="N" atomicWt = "14.00674" atomicNumber = "7" >
|
||||||
|
<entropy298 value = "95.8045E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1621.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="O" atomicWt = "15.9994" atomicNumber = "8" >
|
||||||
|
<entropy298 value = "102.5735E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1745.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="F" atomicWt = "18.9984032" atomicNumber = "9" >
|
||||||
|
<entropy298 value = "101.3945E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1099.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ne" atomicWt = "20.1797" atomicNumber = "10" >
|
||||||
|
<entropy298 value = "146.327E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1695.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Na" atomicWt = "22.98977" atomicNumber = "11" >
|
||||||
|
<entropy298 value = "51.455E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1637.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Mg" atomicWt = "24.3050" atomicNumber = "12" >
|
||||||
|
<entropy298 value = "32.671E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1529.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Al" atomicWt = "26.98154" atomicNumber = "13" >
|
||||||
|
<entropy298 value = "28.275E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 59.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Si" atomicWt = "28.0855" atomicNumber = "14">
|
||||||
|
<entropy298 value = "18.820E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1881.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="P" atomicWt = "30.97376" atomicNumber = "15" >
|
||||||
|
<entropy298 value = "41.077E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1817.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="S" atomicWt = "32.066" atomicNumber = "16" >
|
||||||
|
<entropy298 value = "32.056E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1859.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Cl" atomicWt = "35.4527" atomicNumber = "17">
|
||||||
|
<entropy298 value = "111.535E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 811.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ar" atomicWt = "39.948" atomicNumber = "18" >
|
||||||
|
<entropy298 value = "154.845E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 175.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="K" atomicWt = "39.0983" atomicNumber = "19">
|
||||||
|
<entropy298 value = "64.670E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1465.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ca" atomicWt = "40.078" atomicNumber = "20" >
|
||||||
|
<entropy298 value = "41.588E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 703.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Sc" atomicWt = "44.95591" atomicNumber = "21" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No reference state data for this element in the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ti" atomicWt = "47.88" atomicNumber = "22" >
|
||||||
|
<entropy298 value = "30.759E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1907.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="V" atomicWt = "50.9415" atomicNumber = "23" >
|
||||||
|
<entropy298 value = "28.936E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1917.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Cr" atomicWt = "51.9961" atomicNumber = "24" >
|
||||||
|
<entropy298 value = "23.618E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 959.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Mn" atomicWt = "54.9381" atomicNumber = "25" >
|
||||||
|
<entropy298 value = "32.010E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1571.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Fe" atomicWt = "55.847" atomicNumber = "26" >
|
||||||
|
<entropy298 value = "27.321E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1221.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Co" atomicWt = "58.9332" atomicNumber = "27" >
|
||||||
|
<entropy298 value = "30.067E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 943.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ni" atomicWt = "58.69" atomicNumber = "28" >
|
||||||
|
<entropy298 value = "29.870E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1697.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Cu" atomicWt = "63.546" atomicNumber = "29" >
|
||||||
|
<entropy298 value = "33.164E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1005.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Zn" atomicWt = "65.38" atomicNumber = "30" >
|
||||||
|
<entropy298 value = "41.717E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1935.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ga" atomicWt = "69.723" atomicNumber = "31" >
|
||||||
|
<entropy298 value = "40.838E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1253.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ge" atomicWt = "72.61" atomicNumber = "32" >
|
||||||
|
<entropy298 value = "31.09E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 88.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="As" atomicWt = "74.92159" atomicNumber = "33" >
|
||||||
|
<entropy298 value = "35.69E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 69.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Se" atomicWt = "78.96" atomicNumber = "34" >
|
||||||
|
<entropy298 value = "42.27E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 107
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Br" atomicWt = "79.904" atomicNumber = "35" >
|
||||||
|
<entropy298 value = "76.103E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 470.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Kr" atomicWt = "83.80" atomicNumber = "36" >
|
||||||
|
<entropy298 value = "164.084E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1491.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Rb" atomicWt = "85.4678" atomicNumber = "37" >
|
||||||
|
<entropy298 value = "76.778E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1849.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Sr" atomicWt = "87.62" atomicNumber = "38" >
|
||||||
|
<entropy298 value = "55.694E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1891.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Y" atomicWt = "88.90585" atomicNumber = "39" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No reference state data found for Y.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Zr" atomicWt = "91.224" atomicNumber = "40" >
|
||||||
|
<entropy298 value = "38.869E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1943.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Nb" atomicWt = "92.90638" atomicNumber = "41" >
|
||||||
|
<entropy298 value = "36.464E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1675.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Mo" atomicWt = "95.94 " atomicNumber = "42" >
|
||||||
|
<entropy298 value = "28.605E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1577.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Tc" atomicWt = "97.9072" atomicNumber = "43" >
|
||||||
|
<entropy298 value = "32.506E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the OECD-NEA
|
||||||
|
handbook (Guillaumont et al., 2003) "UPDATE ON THE
|
||||||
|
CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
|
||||||
|
PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1,
|
||||||
|
p. 127.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ru" atomicWt = "101.07" atomicNumber = "44" >
|
||||||
|
<entropy298 value = "28.53E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 92.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Rh" atomicWt = "102.9055" atomicNumber = "45" >
|
||||||
|
<entropy298 value = "31.54E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 90.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pd" atomicWt = "106.42" atomicNumber = "46" >
|
||||||
|
<entropy298 value = "37.82E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 84.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ag" atomicWt = "107.8682" atomicNumber = "47" >
|
||||||
|
<entropy298 value = "42.55E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 67.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Cd" atomicWt = "112.411" atomicNumber = "48" >
|
||||||
|
<entropy298 value = "51.80E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 79.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="In" atomicWt = "114.82" atomicNumber = "49" >
|
||||||
|
<entropy298 value = "57.84E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 64.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Sn" atomicWt = "118.710" atomicNumber = "50" >
|
||||||
|
<entropy298 value = "51.18E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 109.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Sb" atomicWt = "121.75" atomicNumber = "51" >
|
||||||
|
<entropy298 value = "45.52E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 106.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Te" atomicWt = "127.6" atomicNumber = "52" >
|
||||||
|
<entropy298 value = "49.71E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 111.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="I" atomicWt = " 126.90447" atomicNumber = "53" >
|
||||||
|
<entropy298 value = "58.071E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy (1/2 I2) was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1413.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Xe" atomicWt = "131.29" atomicNumber = "54" >
|
||||||
|
<entropy298 value = "169.684E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1933.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Cs" atomicWt = "132.90543" atomicNumber = "55" >
|
||||||
|
<entropy298 value = "85.147E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 977.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ba" atomicWt = "137.327" atomicNumber = "56" >
|
||||||
|
<entropy298 value = "62.475E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 319.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="La" atomicWt = "138.9055" atomicNumber = "57" >
|
||||||
|
<entropy298 value = "56.90E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 68.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ce" atomicWt = "140.115" atomicNumber = "58" >
|
||||||
|
<entropy298 value = "72.00E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 80.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pr" atomicWt = "140.90765" atomicNumber = "59" >
|
||||||
|
<entropy298 value = "73.93E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 85.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Nd" atomicWt = "144.24" atomicNumber = "60" >
|
||||||
|
<entropy298 value = "71.09E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 77.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pm" atomicWt = "144.9127" atomicNumber = "61" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
There is no handbook standard state thermodynamic data for
|
||||||
|
this element. There are estimates for stability constants
|
||||||
|
of aqueous and solid species in Spahiu and Bruno (1995),
|
||||||
|
A Selected Thermodynamic Database for REE to be Used in
|
||||||
|
HLNW Performance Assessment Exercises. SKB Technical
|
||||||
|
Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and
|
||||||
|
Waste Management Company. The compilation of Konings
|
||||||
|
et al. list an estimated standard entropy value for Pm
|
||||||
|
of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of
|
||||||
|
formation which is not indicative of a reference state
|
||||||
|
form for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Sm" atomicWt = "150.36 " atomicNumber = "62" >
|
||||||
|
<entropy298 value = "69.50E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 100.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Eu" atomicWt = "151.965" atomicNumber = "63" >
|
||||||
|
<entropy298 value = "80.79E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 52.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Gd" atomicWt = "157.25" atomicNumber = "64" >
|
||||||
|
<entropy298 value = "40.83E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 55.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Tb" atomicWt = "158.92534" atomicNumber = "65" >
|
||||||
|
<entropy298 value = "73.30E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 104.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Dy" atomicWt = "162.50" atomicNumber = "66" >
|
||||||
|
<entropy298 value = "74.89E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 50.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ho" atomicWt = "164.93032" atomicNumber = "67" >
|
||||||
|
<entropy298 value = "75.02E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 62.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Er" atomicWt = "167.26" atomicNumber = "68" >
|
||||||
|
<entropy298 value = "73.18E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 51.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Tm" atomicWt = "168.93421" atomicNumber = "69" >
|
||||||
|
<entropy298 value = "74.01E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 109.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Yb" atomicWt = "173.04" atomicNumber = "70" >
|
||||||
|
<entropy298 value = "59.83E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 115.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Lu" atomicWt = "174.967" atomicNumber = "71" >
|
||||||
|
<entropy298 value = "50.96E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 70.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Hf" atomicWt = "178.49" atomicNumber = "72" >
|
||||||
|
<entropy298 value = "43.560E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1363.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ta" atomicWt = "180.9479" atomicNumber = "73" >
|
||||||
|
<entropy298 value = "41.471E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1899.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="W" atomicWt = "183.85" atomicNumber = "74" >
|
||||||
|
<entropy298 value = "32.660E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1925.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Re" atomicWt = "186.207" atomicNumber = "75" >
|
||||||
|
<entropy298 value = "36.53E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 89.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Os" atomicWt = "190.2" atomicNumber = "76" >
|
||||||
|
<entropy298 value = "32.64E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 81.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ir" atomicWt = "192.22" atomicNumber = "77" >
|
||||||
|
<entropy298 value = "35.48E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1979), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances at 298.15 K
|
||||||
|
and 1 bar (10^5 Pascals) Pressure abd at Higher
|
||||||
|
Temperatures, USGS Bulletin 1452, p. 65.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pt" atomicWt = "195.08" atomicNumber = "78" >
|
||||||
|
<entropy298 value = "41.63E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 103.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Au" atomicWt = "196.96654" atomicNumber = "79" >
|
||||||
|
<entropy298 value = "47.49E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 70.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Hg" atomicWt = "200.59" atomicNumber = "80" >
|
||||||
|
<entropy298 value = "76.028E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1373.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ti" atomicWt = "204.3833" atomicNumber = "81" >
|
||||||
|
<entropy298 value = "30.759E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1907.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pb" atomicWt = "207.2" atomicNumber = "82" >
|
||||||
|
<entropy298 value = "64.785E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1835.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Bi" atomicWt = "208.98037" atomicNumber = "83" >
|
||||||
|
<entropy298 value = "56.74E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from Robie and
|
||||||
|
Hemingway (1995), Thermodynamic Properties of
|
||||||
|
Minerals and Related Substances, USGS Bulletin
|
||||||
|
2131, p. 74.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Po" atomicWt = "208.9824" atomicNumber = "84" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="At" atomicWt = "209.9871" atomicNumber = "85" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Rn" atomicWt = "222.0176" atomicNumber = "86" >
|
||||||
|
<entropy298 value = "176.235E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the NIST-JANAF
|
||||||
|
Handbook (Chase 1998), Journal of Physical and
|
||||||
|
Chemical Reference Data, Monograph 9, p. 1857.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Fr" atomicWt = "223.0197" atomicNumber = "87" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ra" atomicWt = "226.0254" atomicNumber = "88" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Ac" atomicWt = "227.0279" atomicNumber = "89" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Th" atomicWt = "232.0381" atomicNumber = "90" >
|
||||||
|
<entropy298 value = "51.080E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the OECD-NEA
|
||||||
|
handbook (Guillaumont et al., 2003) "UPDATE ON THE
|
||||||
|
CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
|
||||||
|
PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1,
|
||||||
|
p. 145.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pa" atomicWt = "231.03588" atomicNumber = "91" >
|
||||||
|
<entropy298>
|
||||||
|
<source>
|
||||||
|
No standard state thermodynamic data for this element.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="U" atomicWt = "238.0508" atomicNumber = "92" >
|
||||||
|
<entropy298 value = "50.20E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the OECD-NEA
|
||||||
|
handbook (Guillaumont et al., 2003) "UPDATE ON THE
|
||||||
|
CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
|
||||||
|
PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1,
|
||||||
|
p. 45.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Np" atomicWt = "237.0482" atomicNumber = "93" >
|
||||||
|
<entropy298 value = "50.460E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the OECD-NEA
|
||||||
|
handbook (Guillaumont et al., 2003) "UPDATE ON THE
|
||||||
|
CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
|
||||||
|
PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1,
|
||||||
|
p. 81.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="Pu" atomicWt = "244.0482" atomicNumber = "94" >
|
||||||
|
<entropy298 value = "54.460E3">
|
||||||
|
<source>
|
||||||
|
The standard entropy was taken from the OECD-NEA
|
||||||
|
handbook (Guillaumont et al., 2003) "UPDATE ON THE
|
||||||
|
CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
|
||||||
|
PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1,
|
||||||
|
p. 99.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
<element name="E" atomicWt = "0.000545" atomicNumber = "0" >
|
||||||
|
<entropy298 value = "0.0E3">
|
||||||
|
<source>
|
||||||
|
The entropy is zero so as not to overcount. The 1/2 H2(g) entropy
|
||||||
|
is handled elsewhere.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
|
||||||
|
<element name="dummy" atomicWt = "170.335" atomicNumber = "0" >
|
||||||
|
<entropy298 value = "0.0E3">
|
||||||
|
<source>
|
||||||
|
The entropy is zero so as to make the 'dummy' dodecane phase inert.
|
||||||
|
This phase is used in TBP equilibrium problems as an 'inert' diluent.
|
||||||
|
The atomicWt is that reported for dodecane.
|
||||||
|
</source>
|
||||||
|
</entropy298>
|
||||||
|
</element>
|
||||||
|
|
||||||
|
</elementData>
|
||||||
|
</ctml>
|
||||||
734
data/xmls/test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
Normal file
734
data/xmls/test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
Normal file
@@ -0,0 +1,734 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 101325.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-1375274.5395942358</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4924702.801342797</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4933297.85118053</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4925793.594958098</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921414.408105163</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4927250.91118887</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4939280.834663128</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921187.817651384</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume>0.9642</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++ Na+
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 101325.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.41211840588454257, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 0.5446957279361009, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.35663172954569944, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 2.9004659704748335, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.05797526981415538, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 16.763625801929546, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.5534945060571388, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 9.205570263716002, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.05726405599313575, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 2.6992201079308558, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.8866130626375315, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 9.867928019371377, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.5978087854283536, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 5.279188087719687, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 11:14 7-28-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E Na</elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 E:1</atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 E:1</atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 E:-1</atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 E:-3</atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<atomArray> Na:1 E:-1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo>
|
||||||
|
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||||
|
<H298 units="cal/mol"> 0.0 </H298>
|
||||||
|
<numPoints> 2 </numPoints>
|
||||||
|
<floatArray size="2" title="Mu0Values" units="Dimensionless">
|
||||||
|
-125.5213, -125.5213
|
||||||
|
</floatArray>
|
||||||
|
<floatArray size="2" title="Mu0Temperatures">
|
||||||
|
298.15, 333.15
|
||||||
|
</floatArray>
|
||||||
|
</Mu0>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 1.3 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
256
data/xmls/twophase.xml
Normal file
256
data/xmls/twophase.xml
Normal file
@@ -0,0 +1,256 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> -1302518.58 </h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.3214 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 14:28 7-27-2020">-4704699.156668724</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 1.0073 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
@@ -0,0 +1,6 @@
|
|||||||
|
{
|
||||||
|
"cells": [],
|
||||||
|
"metadata": {},
|
||||||
|
"nbformat": 4,
|
||||||
|
"nbformat_minor": 4
|
||||||
|
}
|
||||||
588
docs/Examples/1_getting_started.ipynb
Normal file
588
docs/Examples/1_getting_started.ipynb
Normal file
File diff suppressed because one or more lines are too long
477
docs/Examples/2_basic_fit_method.ipynb
Normal file
477
docs/Examples/2_basic_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
594
docs/Examples/3_filtered_fit_method.ipynb
Normal file
594
docs/Examples/3_filtered_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
441
docs/Examples/4_Pitzer_fit_method.ipynb
Normal file
441
docs/Examples/4_Pitzer_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
243
docs/Examples/iterative_fitter.py
Normal file
243
docs/Examples/iterative_fitter.py
Normal file
@@ -0,0 +1,243 @@
|
|||||||
|
import llepe
|
||||||
|
import pandas as pd
|
||||||
|
import numpy as np
|
||||||
|
import json
|
||||||
|
|
||||||
|
|
||||||
|
def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
|
||||||
|
new_lp_df = lp_df.copy()
|
||||||
|
index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
|
||||||
|
new_lp_df.at[index, mini_lin_param] = input_val
|
||||||
|
return new_lp_df
|
||||||
|
|
||||||
|
|
||||||
|
species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
|
||||||
|
pitzer_param_list = ['beta0', 'beta1']
|
||||||
|
lin_param_list = ['intercept']
|
||||||
|
meas_pitzer_param_df = pd.read_csv("../../data/csvs/may_pitzer_params.csv")
|
||||||
|
pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
|
||||||
|
with open(pitzer_params_filename) as file:
|
||||||
|
pitzer_params_dict = json.load(file)
|
||||||
|
ext_h0_filename = "../../data/jsons/min_h0_guess_ext_h0.txt"
|
||||||
|
with open(ext_h0_filename) as file:
|
||||||
|
ext_h0_dict = json.load(file)
|
||||||
|
labeled_data = pd.read_csv("../../data/csvs/"
|
||||||
|
"multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv")
|
||||||
|
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
|
||||||
|
xml_file = "PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
|
||||||
|
lin_param_df = pd.read_csv("../../data/csvs"
|
||||||
|
"/zeroes_removed_min_h0_pitzer_lin_params.csv")
|
||||||
|
new_lin_param_df = lin_param_df.copy()
|
||||||
|
for ind, row in lin_param_df.iterrows():
|
||||||
|
new_lin_param_df.at[ind, 'slope'] = 3
|
||||||
|
estimator_params = {'exp_data': exp_data,
|
||||||
|
'phases_xml_filename': xml_file,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
|
||||||
|
for species in species_list],
|
||||||
|
'extracted_species_ion_names': ['{0}+++'.format(species)
|
||||||
|
for species in
|
||||||
|
species_list],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0,
|
||||||
|
'temp_xml_file_path': 'outputs/temp.xml',
|
||||||
|
'objective_function': llepe.lmse_perturbed_obj
|
||||||
|
}
|
||||||
|
estimator = llepe.LLEPE(**estimator_params)
|
||||||
|
|
||||||
|
|
||||||
|
def ext_to_complex(h0, custom_obj_dict, mini_species):
|
||||||
|
linear_params = custom_obj_dict['lin_param_df']
|
||||||
|
row = linear_params[linear_params['species'] == mini_species]
|
||||||
|
return row['slope'].values[0] * h0[0] + row['intercept'].values[0]
|
||||||
|
|
||||||
|
|
||||||
|
dependant_params_dict = {}
|
||||||
|
for species, complex_name in zip(species_list,
|
||||||
|
estimator_params['complex_names']):
|
||||||
|
inner_dict = {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': complex_name,
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'function': ext_to_complex,
|
||||||
|
'kwargs': {"mini_species": species},
|
||||||
|
'independent_params': '(HA)2(org)_h0'}
|
||||||
|
dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
|
||||||
|
estimator.update_xml(pitzer_params_dict)
|
||||||
|
estimator.set_custom_objects_dict({'lin_param_df': new_lin_param_df})
|
||||||
|
estimator.set_dependant_params_dict(dependant_params_dict)
|
||||||
|
estimator.update_xml(ext_h0_dict,
|
||||||
|
dependant_params_dict=dependant_params_dict)
|
||||||
|
eps = 1e-20
|
||||||
|
mini_eps = 1e-4
|
||||||
|
pitzer_guess_dict = {'species': [],
|
||||||
|
'beta0': [],
|
||||||
|
'beta1': []}
|
||||||
|
for species in species_list:
|
||||||
|
pitzer_guess_dict['species'].append(species)
|
||||||
|
for param in pitzer_param_list:
|
||||||
|
mini_dict = pitzer_params_dict['{0}_{1}'.format(species, param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
pitzer_guess_dict[param].append(value)
|
||||||
|
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
|
||||||
|
ext_h0_guess = ext_h0_dict['(HA)2(org)_h0']['input_value']
|
||||||
|
lin_guess_df = new_lin_param_df.copy()
|
||||||
|
|
||||||
|
ignore_list = []
|
||||||
|
optimizer = 'scipy_minimize'
|
||||||
|
output_dict = {'iter': [0],
|
||||||
|
'best_obj': [1e20],
|
||||||
|
'rel_diff': [1e20],
|
||||||
|
'best_ext_h0': [1e20]}
|
||||||
|
for species in species_list:
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)] = [1e20]
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
output_dict['{0}_{1}'.format(species, pitzer_param)] = [1e20]
|
||||||
|
i = 0
|
||||||
|
rel_diff = 1000
|
||||||
|
obj_diff1 = 1000
|
||||||
|
obj_diff2 = 1000
|
||||||
|
while obj_diff1 > eps or obj_diff2 > eps:
|
||||||
|
i += 1
|
||||||
|
print(i)
|
||||||
|
best_obj = 1e20
|
||||||
|
best_ext_h0 = 0
|
||||||
|
output_dict['iter'].append(i)
|
||||||
|
for species in species_list:
|
||||||
|
print(species)
|
||||||
|
lower_species = species.lower()
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value': ext_h0_guess}}
|
||||||
|
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
if '{0}_{1}'.format(species, pitzer_param) not in ignore_list:
|
||||||
|
pitzer_row = pitzer_guess_df[
|
||||||
|
pitzer_guess_df['species'] == species]
|
||||||
|
inner_dict = {'upper_element_name': 'binarySaltParameters',
|
||||||
|
'upper_attrib_name': 'cation',
|
||||||
|
'upper_attrib_value':
|
||||||
|
'{0}+++'.format(species),
|
||||||
|
'lower_element_name': pitzer_param,
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': ' {0}, 0.0, 0.0, 0.0, 0.0 ',
|
||||||
|
'input_value':
|
||||||
|
pitzer_row[pitzer_param].values[0]
|
||||||
|
}
|
||||||
|
info_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)] = inner_dict
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
if '{0}_{1}'.format(species, lin_param) not in ignore_list:
|
||||||
|
lin_row = lin_guess_df[lin_guess_df['species'] == species]
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': lin_param},
|
||||||
|
'input_value': lin_row[lin_param].values[0]
|
||||||
|
}
|
||||||
|
info_dict['{0}_{1}'.format(
|
||||||
|
species, lin_param)] = inner_dict
|
||||||
|
estimator.set_opt_dict(info_dict)
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(info_dict)
|
||||||
|
obj_kwargs = {'species_list': species_list, 'epsilon': 1e-100}
|
||||||
|
bounds = [(1e-1, 1e1)] * len(info_dict)
|
||||||
|
optimizer_kwargs = {"method": 'l-bfgs-b',
|
||||||
|
"bounds": bounds}
|
||||||
|
opt_dict, obj_value = estimator.fit(
|
||||||
|
objective_kwargs=obj_kwargs,
|
||||||
|
optimizer_kwargs=optimizer_kwargs)
|
||||||
|
if obj_value < best_obj:
|
||||||
|
best_obj = obj_value
|
||||||
|
best_ext_h0 = opt_dict['(HA)2(org)_h0']['input_value']
|
||||||
|
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
if '{0}_{1}'.format(species, lin_param) not in ignore_list:
|
||||||
|
mini_dict = opt_dict['{0}_{1}'.format(species, lin_param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)].append(value)
|
||||||
|
else:
|
||||||
|
value = output_dict['{0}_{1}'.format(species, lin_param)][-1]
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)].append(value)
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
if '{0}_{1}'.format(species, pitzer_param) not in ignore_list:
|
||||||
|
mini_dict = opt_dict['{0}_{1}'.format(species, pitzer_param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)].append(value)
|
||||||
|
else:
|
||||||
|
value = output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)][-1]
|
||||||
|
output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)].append(value)
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(opt_dict)
|
||||||
|
pitzer_guess_dict = {'species': []}
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_guess_dict[pitzer_param] = []
|
||||||
|
lin_guess_dict = {'species': []}
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
lin_guess_dict[lin_param] = []
|
||||||
|
for species in species_list:
|
||||||
|
pitzer_guess_dict['species'].append(species)
|
||||||
|
lin_guess_dict['species'].append(species)
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_str = '{0}_{1}'.format(species, pitzer_param)
|
||||||
|
value_list = output_dict['{0}_{1}'.format(species, pitzer_param)]
|
||||||
|
value = value_list[-1]
|
||||||
|
pitzer_guess_dict[pitzer_param].append(value)
|
||||||
|
if i > 2:
|
||||||
|
mini_rel_diff1 = np.abs(value_list[-1]
|
||||||
|
- value_list[-2]) / (
|
||||||
|
np.abs(value_list[-2]))
|
||||||
|
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
|
||||||
|
np.abs(value_list[-3]))
|
||||||
|
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
|
||||||
|
if pitzer_str not in ignore_list:
|
||||||
|
ignore_list.append(pitzer_str)
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
lin_str = '{0}_{1}'.format(species, lin_param)
|
||||||
|
value_list = output_dict['{0}_{1}'.format(species, lin_param)]
|
||||||
|
value = value_list[-1]
|
||||||
|
lin_guess_dict[lin_param].append(value)
|
||||||
|
if i > 2:
|
||||||
|
mini_rel_diff1 = np.abs(value_list[-1]
|
||||||
|
- value_list[-2]) / (
|
||||||
|
np.abs(value_list[-2]))
|
||||||
|
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
|
||||||
|
np.abs(value_list[-3]))
|
||||||
|
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
|
||||||
|
if lin_str not in ignore_list:
|
||||||
|
ignore_list.append(lin_str)
|
||||||
|
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
|
||||||
|
lin_guess_df = pd.DataFrame(lin_guess_dict)
|
||||||
|
ext_h0_guess = best_ext_h0
|
||||||
|
|
||||||
|
output_dict['best_ext_h0'].append(best_ext_h0)
|
||||||
|
output_dict['best_obj'].append(best_obj)
|
||||||
|
output_dict['rel_diff'].append(100)
|
||||||
|
output_df = pd.DataFrame(output_dict)
|
||||||
|
old_row = output_df.iloc[-2, :].values[4:]
|
||||||
|
new_row = output_df.iloc[-1, :].values[4:]
|
||||||
|
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
|
||||||
|
del(output_dict['rel_diff'][-1])
|
||||||
|
output_dict['rel_diff'].append(rel_diff)
|
||||||
|
output_df = pd.DataFrame(output_dict)
|
||||||
|
output_df.to_csv('outputs/iterative_fitter_output_multicomponent.csv')
|
||||||
|
obj_diff1 = output_dict['best_obj'][-2]-output_dict['best_obj'][-1]
|
||||||
|
if i > 2:
|
||||||
|
obj_diff2 = output_dict['best_obj'][-3] - output_dict['best_obj'][-1]
|
||||||
275
docs/Examples/iterative_fitter_eval_grapher.py
Normal file
275
docs/Examples/iterative_fitter_eval_grapher.py
Normal file
@@ -0,0 +1,275 @@
|
|||||||
|
import llepe
|
||||||
|
import pandas as pd
|
||||||
|
import numpy as np
|
||||||
|
import json
|
||||||
|
import matplotlib.pyplot as plt
|
||||||
|
import matplotlib
|
||||||
|
import re
|
||||||
|
|
||||||
|
|
||||||
|
def set_size(w, h, ax=None):
|
||||||
|
""" w, h: width, height in inches """
|
||||||
|
if not ax:
|
||||||
|
ax = plt.gca()
|
||||||
|
left = ax.figure.subplotpars.left
|
||||||
|
right = ax.figure.subplotpars.right
|
||||||
|
top = ax.figure.subplotpars.top
|
||||||
|
bottom = ax.figure.subplotpars.bottom
|
||||||
|
fig_width = float(w) / (right - left)
|
||||||
|
fig_height = float(h) / (top - bottom)
|
||||||
|
ax.figure.set_size_inches(fig_width, fig_height)
|
||||||
|
|
||||||
|
|
||||||
|
font = {'family': 'sans serif',
|
||||||
|
'size': 24}
|
||||||
|
matplotlib.rc('font', **font)
|
||||||
|
matplotlib.rc('xtick', labelsize=18)
|
||||||
|
matplotlib.rc('ytick', labelsize=18)
|
||||||
|
matplotlib.rcParams['lines.linewidth'] = 4
|
||||||
|
matplotlib.rcParams['lines.markersize'] = 10
|
||||||
|
|
||||||
|
|
||||||
|
def ext_to_complex(h0, custom_obj_dict, mini_species):
|
||||||
|
linear_params = custom_obj_dict['lin_param_df']
|
||||||
|
row = linear_params[linear_params['species'] == mini_species]
|
||||||
|
return row['slope'].values[0] * h0[0] + row['intercept'].values[0]
|
||||||
|
|
||||||
|
|
||||||
|
def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
|
||||||
|
new_lp_df = lp_df.copy()
|
||||||
|
index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
|
||||||
|
new_lp_df.at[index, mini_lin_param] = input_val
|
||||||
|
return new_lp_df
|
||||||
|
|
||||||
|
|
||||||
|
info_df = pd.read_csv('outputs/iterative_fitter_output4.csv')
|
||||||
|
test_row = -1
|
||||||
|
pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
|
||||||
|
with open(pitzer_params_filename) as file:
|
||||||
|
pitzer_params_dict = json.load(file)
|
||||||
|
pitzer_params_df = pd.DataFrame(pitzer_params_dict)
|
||||||
|
species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
|
||||||
|
pitzer_param_list = ['beta0', 'beta1']
|
||||||
|
labeled_data = pd.read_csv("../../data/csvs/"
|
||||||
|
"PC88A_HCL_NdPrCeLaDySmY.csv")
|
||||||
|
labeled_data = labeled_data.sort_values(['Feed Pr[M]', 'Feed Ce[M]'],
|
||||||
|
ascending=True)
|
||||||
|
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
|
||||||
|
xml_file = "PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
|
||||||
|
lin_param_df = pd.read_csv("../../data/csvs"
|
||||||
|
"/zeroes_removed_min_h0_pitzer_lin_params.csv")
|
||||||
|
estimator_params = {'exp_data': exp_data,
|
||||||
|
'phases_xml_filename': xml_file,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
|
||||||
|
for species in species_list],
|
||||||
|
'extracted_species_ion_names': ['{0}+++'.format(species)
|
||||||
|
for species in
|
||||||
|
species_list],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0,
|
||||||
|
'temp_xml_file_path': 'outputs/temp.xml',
|
||||||
|
'objective_function': llepe.lmse_perturbed_obj
|
||||||
|
}
|
||||||
|
dependant_params_dict = {}
|
||||||
|
for species, complex_name in zip(species_list,
|
||||||
|
estimator_params['complex_names']):
|
||||||
|
inner_dict = {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': complex_name,
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'function': ext_to_complex,
|
||||||
|
'kwargs': {"mini_species": species},
|
||||||
|
'independent_params': '(HA)2(org)_h0'}
|
||||||
|
dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value':
|
||||||
|
info_df.iloc[test_row, :]['best_ext_h0']}}
|
||||||
|
for species in species_list:
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_str = "{0}_{1}".format(species, pitzer_param)
|
||||||
|
value = info_df.iloc[test_row, :][pitzer_str]
|
||||||
|
pitzer_params_dict[pitzer_str]['input_value'] = value
|
||||||
|
lin_str = "{0}_slope".format(species)
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'slope'},
|
||||||
|
'input_value': 3
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
lin_str = "{0}_intercept".format(species)
|
||||||
|
value = info_df.iloc[test_row, :][lin_str]
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'intercept'},
|
||||||
|
'input_value': value
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
|
||||||
|
info_dict.update(pitzer_params_dict)
|
||||||
|
estimator = llepe.LLEPE(**estimator_params)
|
||||||
|
estimator.set_custom_objects_dict({'lin_param_df': lin_param_df})
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(info_dict,
|
||||||
|
dependant_params_dict=dependant_params_dict)
|
||||||
|
compared_value = 'La_org_eq'
|
||||||
|
plot_title = None
|
||||||
|
legend = True
|
||||||
|
predicted_dict = estimator.get_predicted_dict()
|
||||||
|
exp_df = estimator.get_exp_df()
|
||||||
|
pred = pd.DataFrame(predicted_dict)[compared_value].fillna(0).values
|
||||||
|
meas = exp_df[compared_value].fillna(0).values
|
||||||
|
name_breakdown = re.findall('[^_\W]+', compared_value)
|
||||||
|
compared_species = name_breakdown[0]
|
||||||
|
data_labels = list(labeled_data['label'])
|
||||||
|
if compared_species == 'h':
|
||||||
|
feed_molarity = exp_df['h_i'].fillna(0).values
|
||||||
|
elif compared_species == 'z':
|
||||||
|
feed_molarity = exp_df['z_i'].fillna(0).values
|
||||||
|
else:
|
||||||
|
feed_molarity = exp_df[
|
||||||
|
'{0}_aq_i'.format(compared_species)].fillna(0).values
|
||||||
|
combined_df = pd.DataFrame({'pred': pred,
|
||||||
|
'meas': meas,
|
||||||
|
'label': data_labels,
|
||||||
|
'feed_molarity': feed_molarity})
|
||||||
|
combined_df = combined_df[(combined_df['feed_molarity'] != 0)]
|
||||||
|
meas = combined_df['meas'].values
|
||||||
|
pred = combined_df['pred'].values
|
||||||
|
|
||||||
|
min_data = np.min([pred, meas])
|
||||||
|
max_data = np.max([pred, meas])
|
||||||
|
min_max_data = np.array([min_data, max_data])
|
||||||
|
|
||||||
|
if compared_species == 'h':
|
||||||
|
default_title = '$H^+$ eq. conc. (mol/L)'
|
||||||
|
elif compared_species == 'z':
|
||||||
|
default_title = '{0} eq. conc. (mol/L)'.format(extractant_name)
|
||||||
|
else:
|
||||||
|
phase = name_breakdown[1]
|
||||||
|
if phase == 'aq':
|
||||||
|
extracted_species_charge = extracted_species_charges[
|
||||||
|
extracted_species_list.index(
|
||||||
|
compared_species)]
|
||||||
|
default_title = '$%s^{%d+}$ eq. conc. (mol/L)' \
|
||||||
|
% (compared_species, extracted_species_charge)
|
||||||
|
elif phase == 'd':
|
||||||
|
default_title = '{0} distribution ratio'.format(
|
||||||
|
compared_species)
|
||||||
|
else:
|
||||||
|
default_title = '{0} complex eq. conc. (mol/L)'.format(
|
||||||
|
compared_species)
|
||||||
|
fig, ax = plt.subplots(figsize=(8, 6))
|
||||||
|
|
||||||
|
if isinstance(data_labels, list):
|
||||||
|
# unique_labels = list(set(data_labels))
|
||||||
|
unique_labels = ['Li (1987)',
|
||||||
|
'Kim (2012)',
|
||||||
|
'Formiga (2016)',
|
||||||
|
'Banda (2014)',
|
||||||
|
]
|
||||||
|
color_list = ['r', 'g', 'b', 'm']
|
||||||
|
marker_list = ['o', 's', 'P', 'X', ]
|
||||||
|
for ind, label in enumerate(unique_labels):
|
||||||
|
filtered_data = combined_df[combined_df['label'] == label]
|
||||||
|
filtered_meas = filtered_data['meas']
|
||||||
|
filtered_pred = filtered_data['pred']
|
||||||
|
if len(filtered_pred) != 0:
|
||||||
|
ax.scatter(filtered_meas,
|
||||||
|
filtered_pred,
|
||||||
|
label=label,
|
||||||
|
color=color_list[ind],
|
||||||
|
marker=marker_list[ind])
|
||||||
|
if legend:
|
||||||
|
ax.legend(loc=4)
|
||||||
|
ax.plot(min_max_data, min_max_data, color="b", label="")
|
||||||
|
|
||||||
|
ax.text(min_max_data[0],
|
||||||
|
min_max_data[1] * 0.9,
|
||||||
|
'$R^2$={0:.2f}'.format(estimator.r_squared(compared_value)))
|
||||||
|
|
||||||
|
ax.set(xlabel='Measured', ylabel='Predicted')
|
||||||
|
if plot_title is None:
|
||||||
|
ax.set_title(default_title)
|
||||||
|
set_size(8, 6)
|
||||||
|
plt.tight_layout()
|
||||||
|
plt.show()
|
||||||
|
# exp_data = estimator.get_exp_df()
|
||||||
|
# feed_cols = []
|
||||||
|
# for col in exp_data.columns:
|
||||||
|
# if 'aq_i' in col:
|
||||||
|
# feed_cols.append(col)
|
||||||
|
# exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
|
||||||
|
# label_list = []
|
||||||
|
# for index, row in exp_data[feed_cols].iterrows():
|
||||||
|
# bool_list = list((row > 0).values)
|
||||||
|
# label = ''
|
||||||
|
# for species, el in zip(species_list, bool_list):
|
||||||
|
# if el:
|
||||||
|
# label = '{0}-{1}'.format(label, species)
|
||||||
|
# label = label[1:]
|
||||||
|
# label_list.append(label)
|
||||||
|
# r2s = ""
|
||||||
|
# for species in species_list:
|
||||||
|
# # if species=='La':
|
||||||
|
# # save_name = 'outputs' \
|
||||||
|
# # '/parity_iterative_fitter_{0}_org_eq'.format(species)
|
||||||
|
# save_name = None
|
||||||
|
# fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
# c_data=
|
||||||
|
# exp_data['total_re'].values,
|
||||||
|
# c_label='Feed total RE '
|
||||||
|
# 'molarity (mol/L)',
|
||||||
|
# print_r_squared=False,
|
||||||
|
# plot_title='')
|
||||||
|
# ax.plot([0, 0.05], [0, 0.05], c='b')
|
||||||
|
# ax.text(0.01, 0.04,
|
||||||
|
# '$R^2$={0:.2f}'.format(estimator.r_squared(
|
||||||
|
# '{0}_org_eq'.format(species))))
|
||||||
|
# ax.set_xlim((0, 0.05))
|
||||||
|
# ax.set_ylim((0, 0.05))
|
||||||
|
# r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
|
||||||
|
#
|
||||||
|
# # fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
# # data_labels=list(labeled_data['label']),
|
||||||
|
# # print_r_squared=True,
|
||||||
|
# # save_path=save_name)
|
||||||
|
# # ax.legend(loc=4)
|
||||||
|
# pred_df = pd.DataFrame(estimator.get_predicted_dict())
|
||||||
|
# new_cols = []
|
||||||
|
# for col in pred_df.columns:
|
||||||
|
# new_cols.append("pred_{0}".format(col))
|
||||||
|
# pred_df.columns = new_cols
|
||||||
|
# new_cols = ['label',
|
||||||
|
# 'h_i',
|
||||||
|
# 'h_eq',
|
||||||
|
# 'z_i',
|
||||||
|
# 'z_eq'
|
||||||
|
# ]
|
||||||
|
# for species in species_list:
|
||||||
|
# new_cols.append("{0}_aq_i".format(species))
|
||||||
|
# new_cols.append("{0}_aq_eq".format(species))
|
||||||
|
# new_cols.append("{0}_d_eq".format(species))
|
||||||
|
# labeled_data.columns = new_cols
|
||||||
|
# total_df = labeled_data.join(pred_df)
|
||||||
|
# total_df.to_csv('if_mse_total_df.csv')
|
||||||
|
# short_info_dict = {}
|
||||||
|
# for key, value in info_dict.items():
|
||||||
|
# short_info_dict[key] = value['input_value']
|
||||||
|
# with open("outputs/iterative_fitter_short_info_dict.txt", 'w') as file:
|
||||||
|
# json.dump(short_info_dict, file)
|
||||||
51
docs/Examples/iterative_fitter_monitor.py
Normal file
51
docs/Examples/iterative_fitter_monitor.py
Normal file
@@ -0,0 +1,51 @@
|
|||||||
|
import matplotlib.pyplot as plt
|
||||||
|
import pandas as pd
|
||||||
|
|
||||||
|
go = 'y'
|
||||||
|
parameters = 'slope,intercept,beta0,beta1'.split(',')
|
||||||
|
# while go == 'y':
|
||||||
|
# go = input('continue? ')
|
||||||
|
# if go != 'y':
|
||||||
|
# break
|
||||||
|
# plt.close('all')
|
||||||
|
df = pd.read_csv('outputs/iterative_fitter_output4.csv')
|
||||||
|
info_cols = {parameter: [] for parameter in parameters}
|
||||||
|
for col in df.columns:
|
||||||
|
for parameter in parameters:
|
||||||
|
if parameter in col:
|
||||||
|
info_cols[parameter].append(col)
|
||||||
|
for parameter in parameters:
|
||||||
|
mini_df = df[info_cols[parameter]]
|
||||||
|
fig, ax = plt.subplots()
|
||||||
|
ax.set_title(parameter)
|
||||||
|
for col in info_cols[parameter]:
|
||||||
|
ax.plot(df['iter'].values[1:],
|
||||||
|
df[col].values[1:],
|
||||||
|
label=col,
|
||||||
|
linestyle='-',
|
||||||
|
marker='o')
|
||||||
|
ax.set_xlabel('iteration')
|
||||||
|
ax.set_ylabel('Value')
|
||||||
|
plt.legend()
|
||||||
|
plt.tight_layout()
|
||||||
|
plt.savefig('outputs/{0}.png'.format(parameter))
|
||||||
|
fig, ax = plt.subplots()
|
||||||
|
ax.set_title('best_obj_value')
|
||||||
|
ax.plot(df['iter'].values[1:],
|
||||||
|
df['best_obj'].values[1:],
|
||||||
|
linestyle='-',
|
||||||
|
marker='o')
|
||||||
|
ax.set_xlabel('iteration')
|
||||||
|
ax.set_ylabel('Value')
|
||||||
|
plt.tight_layout()
|
||||||
|
plt.savefig('outputs/best_obj.png')
|
||||||
|
fig, ax = plt.subplots()
|
||||||
|
ax.set_title('rel_diff')
|
||||||
|
ax.plot(df['iter'].values[1:],
|
||||||
|
df['rel_diff'].values[1:],
|
||||||
|
linestyle='-',
|
||||||
|
marker='o')
|
||||||
|
ax.set_xlabel('iteration')
|
||||||
|
ax.set_ylabel('Value')
|
||||||
|
plt.tight_layout()
|
||||||
|
# plt.savefig('outputs/rel_diff.png')
|
||||||
274
docs/Examples/iterative_fitter_w_mse.py
Normal file
274
docs/Examples/iterative_fitter_w_mse.py
Normal file
@@ -0,0 +1,274 @@
|
|||||||
|
import llepe
|
||||||
|
import pandas as pd
|
||||||
|
import numpy as np
|
||||||
|
import json
|
||||||
|
|
||||||
|
|
||||||
|
def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
|
||||||
|
new_lp_df = lp_df.copy()
|
||||||
|
index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
|
||||||
|
new_lp_df.at[index, mini_lin_param] = input_val
|
||||||
|
return new_lp_df
|
||||||
|
|
||||||
|
|
||||||
|
def ext_to_complex(h0, custom_obj_dict, mini_species):
|
||||||
|
linear_params = custom_obj_dict['lin_param_df']
|
||||||
|
mini_row = linear_params[linear_params['species'] == mini_species]
|
||||||
|
val = mini_row['slope'].values[0] * h0[0] + mini_row['intercept'].values[0]
|
||||||
|
return val
|
||||||
|
|
||||||
|
|
||||||
|
species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
|
||||||
|
pitzer_param_list = ['beta0', 'beta1']
|
||||||
|
lin_param_list = ['intercept']
|
||||||
|
short_info_filename = 'outputs/iterative_fitter_short_info_dict.txt'
|
||||||
|
with open(short_info_filename) as file:
|
||||||
|
short_info_dict = json.load(file)
|
||||||
|
labeled_data = pd.read_csv("../../data/csvs/"
|
||||||
|
"zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv")
|
||||||
|
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
|
||||||
|
xml_file = "PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
|
||||||
|
lin_param_df = pd.read_csv("../../data/csvs"
|
||||||
|
"/zeroes_removed_min_h0_pitzer_lin_params.csv")
|
||||||
|
new_lin_param_df = lin_param_df.copy()
|
||||||
|
for ind, row in lin_param_df.iterrows():
|
||||||
|
new_lin_param_df.at[ind, 'slope'] = 3
|
||||||
|
species = row['species']
|
||||||
|
val = short_info_dict['{0}_intercept'.format(species)]
|
||||||
|
new_lin_param_df.at[ind, 'intercept'] = val
|
||||||
|
estimator_params = {'exp_data': exp_data,
|
||||||
|
'phases_xml_filename': xml_file,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
|
||||||
|
for species in species_list],
|
||||||
|
'extracted_species_ion_names': ['{0}+++'.format(species)
|
||||||
|
for species in
|
||||||
|
species_list],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0,
|
||||||
|
'temp_xml_file_path': 'outputs/temp1.xml',
|
||||||
|
'objective_function': llepe.mean_squared_error,
|
||||||
|
'custom_objects_dict': {'lin_param_df': new_lin_param_df}
|
||||||
|
}
|
||||||
|
dependant_params_dict = {}
|
||||||
|
for species, complex_name in zip(species_list,
|
||||||
|
estimator_params['complex_names']):
|
||||||
|
inner_dict = {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': complex_name,
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'function': ext_to_complex,
|
||||||
|
'kwargs': {"mini_species": species},
|
||||||
|
'independent_params': '(HA)2(org)_h0',
|
||||||
|
}
|
||||||
|
dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value':
|
||||||
|
short_info_dict['(HA)2(org)_h0']}}
|
||||||
|
for species in species_list:
|
||||||
|
for param in pitzer_param_list:
|
||||||
|
name = "{0}_{1}".format(species, param)
|
||||||
|
inner_dict = {'upper_element_name': 'binarySaltParameters',
|
||||||
|
'upper_attrib_name': 'cation',
|
||||||
|
'upper_attrib_value': '{0}+++'.format(species),
|
||||||
|
'lower_element_name': param,
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': ' {0}, 0.0, 0.0, 0.0, 0.0 ',
|
||||||
|
'input_value':
|
||||||
|
short_info_dict[name]}
|
||||||
|
info_dict[name] = inner_dict
|
||||||
|
for param in lin_param_list:
|
||||||
|
name = "{0}_{1}".format(species, param)
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': param},
|
||||||
|
'input_value': short_info_dict[name]
|
||||||
|
}
|
||||||
|
|
||||||
|
estimator = llepe.LLEPE(**estimator_params)
|
||||||
|
estimator.update_xml(info_dict,
|
||||||
|
dependant_params_dict=dependant_params_dict)
|
||||||
|
estimator.set_dependant_params_dict(dependant_params_dict)
|
||||||
|
eps = 1e-20
|
||||||
|
mini_eps = 1e-4
|
||||||
|
pitzer_guess_dict = {'species': [],
|
||||||
|
'beta0': [],
|
||||||
|
'beta1': []}
|
||||||
|
for species in species_list:
|
||||||
|
pitzer_guess_dict['species'].append(species)
|
||||||
|
for param in pitzer_param_list:
|
||||||
|
mini_dict = info_dict['{0}_{1}'.format(species, param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
pitzer_guess_dict[param].append(value)
|
||||||
|
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
|
||||||
|
ext_h0_guess = info_dict['(HA)2(org)_h0']['input_value']
|
||||||
|
lin_guess_df = new_lin_param_df.copy()
|
||||||
|
|
||||||
|
ignore_list = []
|
||||||
|
optimizer = 'scipy_minimize'
|
||||||
|
output_dict = {'iter': [0],
|
||||||
|
'best_obj': [1e20],
|
||||||
|
'rel_diff': [1e20],
|
||||||
|
'best_ext_h0': [1e20]}
|
||||||
|
for species in species_list:
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)] = [1e20]
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
output_dict['{0}_{1}'.format(species, pitzer_param)] = [1e20]
|
||||||
|
i = 0
|
||||||
|
rel_diff = 1000
|
||||||
|
obj_diff1 = 1000
|
||||||
|
obj_diff2 = 1000
|
||||||
|
while obj_diff1 > eps or obj_diff2 > eps:
|
||||||
|
i += 1
|
||||||
|
print(i)
|
||||||
|
best_obj = 1e20
|
||||||
|
best_ext_h0 = 0
|
||||||
|
output_dict['iter'].append(i)
|
||||||
|
for species in species_list:
|
||||||
|
print(species)
|
||||||
|
lower_species = species.lower()
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value': ext_h0_guess}}
|
||||||
|
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
if '{0}_{1}'.format(species, pitzer_param) not in ignore_list:
|
||||||
|
pitzer_row = pitzer_guess_df[
|
||||||
|
pitzer_guess_df['species'] == species]
|
||||||
|
inner_dict = {'upper_element_name': 'binarySaltParameters',
|
||||||
|
'upper_attrib_name': 'cation',
|
||||||
|
'upper_attrib_value':
|
||||||
|
'{0}+++'.format(species),
|
||||||
|
'lower_element_name': pitzer_param,
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': ' {0}, 0.0, 0.0, 0.0, 0.0 ',
|
||||||
|
'input_value':
|
||||||
|
pitzer_row[pitzer_param].values[0]
|
||||||
|
}
|
||||||
|
info_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)] = inner_dict
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
if '{0}_{1}'.format(species, lin_param) not in ignore_list:
|
||||||
|
lin_row = lin_guess_df[lin_guess_df['species'] == species]
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': lin_param},
|
||||||
|
'input_value': lin_row[lin_param].values[0]
|
||||||
|
}
|
||||||
|
info_dict['{0}_{1}'.format(
|
||||||
|
species, lin_param)] = inner_dict
|
||||||
|
estimator.set_opt_dict(info_dict)
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(info_dict)
|
||||||
|
obj_kwargs = {'species_list': species_list}
|
||||||
|
bounds = [(1e-1, 1e1)] * len(info_dict)
|
||||||
|
optimizer_kwargs = {"method": 'l-bfgs-b',
|
||||||
|
"bounds": bounds}
|
||||||
|
opt_dict, obj_value = estimator.fit(
|
||||||
|
objective_kwargs=obj_kwargs,
|
||||||
|
optimizer_kwargs=optimizer_kwargs)
|
||||||
|
if obj_value < best_obj:
|
||||||
|
best_obj = obj_value
|
||||||
|
best_ext_h0 = opt_dict['(HA)2(org)_h0']['input_value']
|
||||||
|
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
if '{0}_{1}'.format(species, lin_param) not in ignore_list:
|
||||||
|
mini_dict = opt_dict['{0}_{1}'.format(species, lin_param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)].append(value)
|
||||||
|
else:
|
||||||
|
value = output_dict['{0}_{1}'.format(species, lin_param)][-1]
|
||||||
|
output_dict['{0}_{1}'.format(species, lin_param)].append(value)
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
if '{0}_{1}'.format(species, pitzer_param) not in ignore_list:
|
||||||
|
mini_dict = opt_dict['{0}_{1}'.format(species, pitzer_param)]
|
||||||
|
value = mini_dict['input_value']
|
||||||
|
output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)].append(value)
|
||||||
|
else:
|
||||||
|
value = output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)][-1]
|
||||||
|
output_dict['{0}_{1}'.format(
|
||||||
|
species, pitzer_param)].append(value)
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(opt_dict)
|
||||||
|
pitzer_guess_dict = {'species': []}
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_guess_dict[pitzer_param] = []
|
||||||
|
lin_guess_dict = {'species': []}
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
lin_guess_dict[lin_param] = []
|
||||||
|
for species in species_list:
|
||||||
|
pitzer_guess_dict['species'].append(species)
|
||||||
|
lin_guess_dict['species'].append(species)
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_str = '{0}_{1}'.format(species, pitzer_param)
|
||||||
|
value_list = output_dict['{0}_{1}'.format(species, pitzer_param)]
|
||||||
|
value = value_list[-1]
|
||||||
|
pitzer_guess_dict[pitzer_param].append(value)
|
||||||
|
if i > 2:
|
||||||
|
mini_rel_diff1 = np.abs(value_list[-1]
|
||||||
|
- value_list[-2]) / (
|
||||||
|
np.abs(value_list[-2]))
|
||||||
|
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
|
||||||
|
np.abs(value_list[-3]))
|
||||||
|
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
|
||||||
|
if pitzer_str not in ignore_list:
|
||||||
|
ignore_list.append(pitzer_str)
|
||||||
|
for lin_param in lin_param_list:
|
||||||
|
lin_str = '{0}_{1}'.format(species, lin_param)
|
||||||
|
value_list = output_dict['{0}_{1}'.format(species, lin_param)]
|
||||||
|
value = value_list[-1]
|
||||||
|
lin_guess_dict[lin_param].append(value)
|
||||||
|
if i > 2:
|
||||||
|
mini_rel_diff1 = np.abs(value_list[-1]
|
||||||
|
- value_list[-2]) / (
|
||||||
|
np.abs(value_list[-2]))
|
||||||
|
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
|
||||||
|
np.abs(value_list[-3]))
|
||||||
|
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
|
||||||
|
if lin_str not in ignore_list:
|
||||||
|
ignore_list.append(lin_str)
|
||||||
|
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
|
||||||
|
lin_guess_df = pd.DataFrame(lin_guess_dict)
|
||||||
|
ext_h0_guess = best_ext_h0
|
||||||
|
|
||||||
|
output_dict['best_ext_h0'].append(best_ext_h0)
|
||||||
|
output_dict['best_obj'].append(best_obj)
|
||||||
|
output_dict['rel_diff'].append(100)
|
||||||
|
output_df = pd.DataFrame(output_dict)
|
||||||
|
old_row = output_df.iloc[-2, :].values[4:]
|
||||||
|
new_row = output_df.iloc[-1, :].values[4:]
|
||||||
|
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
|
||||||
|
del (output_dict['rel_diff'][-1])
|
||||||
|
output_dict['rel_diff'].append(rel_diff)
|
||||||
|
output_df = pd.DataFrame(output_dict)
|
||||||
|
output_df.to_csv('outputs/iterative_fitter_w_mse_output.csv')
|
||||||
|
obj_diff1 = np.abs(
|
||||||
|
output_dict['best_obj'][-1] - output_dict['best_obj'][-2])
|
||||||
|
if i > 2:
|
||||||
|
obj_diff2 = np.abs(
|
||||||
|
output_dict['best_obj'][-1] - output_dict['best_obj'][-3])
|
||||||
BIN
docs/Examples/outputs/best_obj.png
Normal file
BIN
docs/Examples/outputs/best_obj.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 18 KiB |
BIN
docs/Examples/outputs/beta0.png
Normal file
BIN
docs/Examples/outputs/beta0.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 31 KiB |
BIN
docs/Examples/outputs/beta1.png
Normal file
BIN
docs/Examples/outputs/beta1.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 27 KiB |
BIN
docs/Examples/outputs/intercept.png
Normal file
BIN
docs/Examples/outputs/intercept.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 43 KiB |
1
docs/Examples/outputs/iterative_fitter_info_dict.txt
Normal file
1
docs/Examples/outputs/iterative_fitter_info_dict.txt
Normal file
@@ -0,0 +1 @@
|
|||||||
|
{"(HA)2(org)_h0": {"upper_element_name": "species", "upper_attrib_name": "name", "upper_attrib_value": "(HA)2(org)", "lower_element_name": "h0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": "{0}", "input_value": -1376882.3191117246}, "Nd_slope": {"custom_object_name": "lin_param_df", "function":
|
||||||
24
docs/Examples/outputs/iterative_fitter_output.csv
Normal file
24
docs/Examples/outputs/iterative_fitter_output.csv
Normal file
@@ -0,0 +1,24 @@
|
|||||||
|
,iter,best_obj,rel_diff,best_ext_h0,Nd_slope,Nd_intercept,Nd_beta0,Nd_beta1,Pr_slope,Pr_intercept,Pr_beta0,Pr_beta1,Ce_slope,Ce_intercept,Ce_beta0,Ce_beta1,La_slope,La_intercept,La_beta0,La_beta1,Dy_slope,Dy_intercept,Dy_beta0,Dy_beta1,Sm_slope,Sm_intercept,Sm_beta0,Sm_beta1,Y_slope,Y_intercept,Y_beta0,Y_beta1
|
||||||
|
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
|
||||||
|
1,1,0.00016134227249800634,28.000000000000057,-1376877.7655517121,2.997016104344558,-798273.2701355412,0.8974067641732357,9.428749928658126,2.9952636557673946,-812187.4113891785,0.5879108865959323,5.448324456659969,3.000763765252656,-797785.6715641882,0.6005000281672793,4.910000049022438,3.0029250992523053,-797753.1250426786,0.5930012908436624,5.277035454314173,3.005188887840825,-797963.3947393347,0.6129503793970729,5.359935242349485,3.0049141894588356,-788597.673243324,0.5977991609874977,5.278978873136207,3.004211003525449,-808858.5407597149,0.9656358640797775,8.51418935794808
|
||||||
|
2,2,8.491196928368016e-05,3.753743510814017,-1375785.2564991405,2.9970374674100313,-798274.3744081341,0.8974068120162436,9.42874961145886,2.994978971888568,-812110.2180829814,0.5879107200993189,5.448316407663497,2.9947405016045665,-813706.4008379887,0.45247610268275573,0.4910000049022438,2.9955784444500653,-811485.5788168659,0.9744013695120132,11.536623868407073,3.0051886646689425,-797963.3849246526,0.6129504080166187,5.359935711747232,2.998286291636726,-796410.7377837397,0.6989623741537213,6.874571631031283,2.9980686905189895,-816110.2339357884,0.8864580596701681,9.871827648349246
|
||||||
|
3,3,8.491196925751041e-05,1.3872557586710772,-1376877.1540548366,2.981636126077384,-815701.8403939944,0.9757586265135513,7.972840020817166,2.9919947944629675,-814690.7699676664,0.6543020425532663,6.401935572967909,2.9912895029379314,-812768.7207378447,0.4524742361735793,0.4909988885665818,2.8816137399778095,-1165713.786906667,0.6673287483674718,11.13954713731451,3.0051888954051678,-797963.3977338726,0.6129504256882,5.359936001703055,2.998286456943957,-796410.7468898736,0.6989623710221783,6.8745716509720465,2.9980701639611307,-816110.3144777927,0.8864580604329536,9.87182766313202
|
||||||
|
4,4,8.491196864453183e-05,3.124350706237914,-1376877.152537996,3.0030651668677755,-788714.7627699226,0.8876477500590181,7.1795656837403845,2.9492981846969997,-866396.0136278999,0.06543020425532663,14.481702424339913,2.9915899054971504,-812784.8309966518,0.4524742264332296,0.49099888634665106,2.802400719850797,-1217568.8940603866,0.734765523062068,16.501184782487442,3.005188678309654,-797963.3880226224,0.6129504505231561,5.359936408928357,2.9982864229571073,-796410.7471635938,0.6989623610327844,6.874571712665922,2.998069983411216,-816110.5901289525,0.8864580599623918,9.871827432740531
|
||||||
|
5,5,8.491196857946013e-05,1.1315146871019859,-1376877.1544992805,3.009261826624499,-790493.4807183052,0.8876820541130862,7.180366876068199,2.95493306423167,-941679.8410781198,0.06542242940021062,14.596387046646438,2.9939929242661925,-813370.2300667212,0.4524750816922801,0.49099914533270717,2.7412268066767798,-1181700.5928732348,0.0734765523062068,17.778208795501687,3.0051889032028973,-797963.4006334972,0.6129504699710735,5.359936728023126,2.9982864523758734,-796410.7494542947,0.6989623571542753,6.874571712665922,2.9980699791830183,-816110.5900394547,0.8864580599623918,9.871827432586276
|
||||||
|
6,6,8.491196857868175e-05,0.8212092953360018,-1376877.1544988493,3.018448578935926,-756591.4774984489,0.8847071856293566,7.127732469249149,2.946746698619443,-914521.2680772808,0.0655303675034554,17.87160024357031,2.9951696006679125,-813508.1242683842,0.45247514275357914,0.4909991719996952,2.8979917114047042,-880424.1009942711,0.07397534024322364,14.445668342341632,3.005188689731846,-797963.3909449822,0.6129504919765936,5.359937088895021,2.998286417872815,-796410.7494542947,0.6989623397580044,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
7,7,8.491196857967895e-05,2.8535135475763593,-1376877.1544988335,2.9803570928818193,-831169.3940393181,2.3855150593783625,0.9943792524787087,2.927591618356134,-906967.4787334907,0.06534292291155007,16.133908724056262,3.0029738570325497,-795932.5448638537,0.4524823795863963,0.4909954629866391,2.9609895390962344,-881255.3332121583,0.07326400481624591,14.648731908806054,3.005188911656549,-797963.4035243823,0.6129505135552498,5.3599374429477535,2.998286452518918,-796410.7494542947,0.6989623360131538,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
8,8,8.491196857967895e-05,0.5074295633771292,-1376877.1544988335,3.046988319365659,-695733.7822299139,2.118879762861775,0.9832916930997248,2.9452585522682813,-902617.5883506279,0.06531634264974066,14.535540289940167,3.001724622774424,-796341.6549504208,0.45078352007925804,0.49034083082370367,2.9722238052604713,-851355.1697072648,0.07317245680858252,14.005551062985573,3.0051886986863527,-797963.3937399577,0.6129505334265856,5.359937768806609,2.998286418340077,-796410.7494542947,0.6989623190362244,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
9,9,8.491196857967895e-05,0.8233569178526139,-1376877.1544988335,2.9825936071777024,-834718.8445277695,2.265417073982851,0.994361984624478,2.960695251829361,-883765.0750479599,0.06535572997952777,14.395940812001363,3.0011755877522677,-797620.9536781705,0.451768694057885,0.4905988771385775,3.01363818781501,-765715.3192727776,0.07374063593564315,19.03231059683384,3.0051889209677576,-797963.4064770396,0.6129505574921508,5.359938163641345,2.998286452651492,-796410.7494542947,0.6989623152735008,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
10,10,8.491196857967895e-05,0.4773109299773383,-1376877.1544988335,3.0188840683355007,-758130.1305298645,2.1690523176501006,0.9984406194127493,2.982890660585592,-840275.2594169229,0.0654841686928967,14.704161508382992,2.997539444125265,-805146.4436967466,0.450156356171543,0.4900762819026168,2.9884659287162063,-823730.0588083962,0.07331458114972399,16.339393531863305,3.0051887064580316,-797963.3965185066,0.6129505756465488,5.359938461354856,2.998286418810594,-796410.7494542947,0.6989622987206754,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
11,11,8.491196857967895e-05,1.3118334901996995,-1376877.1544988335,3.0139001564181234,-777482.0137288059,2.4891695692571334,1.0067452500133052,2.7082813102477377,-1340320.351525344,0.06570193477294409,15.318347397454074,2.9937062166470865,-811848.1861685036,0.3807242781267447,0.4571366236203172,3.0321484162541092,-734038.497344836,0.07278743339509186,15.771531203484976,3.0051889316605727,-797963.4095808832,0.6129506027939315,5.359938906721338,2.9982864527868296,-796410.7494542947,0.6989622949357988,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
12,12,8.491196857967895e-05,0.6176079935219678,-1376877.1544988335,2.9991637169323253,-799348.0533050542,2.0606574395422745,0.9999146041973166,2.645965929040643,-1371545.8507318976,0.06530562967326357,14.087654782739659,2.994388651142047,-812440.2720371439,0.3797153647239341,0.45689994044316656,2.976360040153504,-826947.2829702377,0.0721742508966242,13.950564590026154,3.005188713573002,-797963.3993561977,0.6129506195016742,5.3599391806962355,2.9982864192709067,-796410.7494542947,0.6989622787849055,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
13,13,8.491196857967895e-05,0.447458797489282,-1376877.1544988335,2.9980180983111584,-800782.7580580596,2.384966567099209,1.0089359468087284,2.624593032594632,-1360513.8600727562,0.0652016206426237,13.974111290564698,2.9921196188008023,-811824.6368088808,0.37971475358406565,0.4568995049435289,2.9835754249798847,-836109.188415324,0.07001616810133855,16.854824585869906,3.0051889446809152,-797963.4129476986,0.6129506507011362,5.359939692544431,2.998286452925373,-796410.7494542947,0.6989622749758465,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
14,14,8.491196857967895e-05,0.348360677031186,-1376877.1544988335,2.9982081321172895,-800795.2294772209,2.384966526824247,1.0089359542883563,2.666975566695788,-1499994.1414862953,0.06545352162164432,15.242130244485235,2.9921792830474856,-811827.830457512,0.3797147346864944,0.45689949537118524,3.0165968899178837,-760698.0568963296,0.06972550438458386,17.353271986524845,3.005188720514459,-797963.4023398461,0.6129506661375982,5.359939945648347,2.9982864196902987,-796410.7494542947,0.6989622591872565,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
15,15,8.491196857967895e-05,0.8542573291619304,-1376877.1544988335,2.998712505758874,-802387.4877053623,1.5206330649921567,0.9981622444785841,2.713156877040639,-1478192.0473444732,0.06274057809944926,13.092934019657042,2.994891728361129,-812682.5967323158,0.38018937518269785,0.4567780326119338,3.03009818160027,-757243.0989114699,0.0690109050871497,13.154321394861364,3.005188961745495,-797963.4167757028,0.6129507031227088,5.359940552366342,2.9982864530536806,-796410.7494542947,0.6989622553597238,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
16,16,8.491196857967895e-05,0.9448120605121391,-1376877.1544988335,2.997515876288025,-800762.0931049074,2.371926193409047,1.0392028818516033,2.529014996778218,-1394593.2488741723,0.06362240882017806,15.72054555069271,2.992321826257504,-811985.236014034,0.380188573336472,0.45677745562445643,3.0311603879490625,-757395.5635541482,0.06901090642373163,13.15434949309279,3.0051887279351726,-797963.4056092768,0.6129507173831404,5.359940786171395,2.9982864200995016,-796410.7494542947,0.6989622399197148,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
17,17,8.491196857967895e-05,0.06986866489189483,-1376877.1544988335,2.998185517350526,-800940.9851411111,2.3719292648415435,1.0392030732451656,2.572480079015409,-1398076.7310485386,0.06363412395715484,14.965559296480045,2.9916507242807455,-811803.1343536598,0.3801884696593834,0.4567773926702631,3.029587351548093,-757002.5991619993,0.06901085836588974,13.153841661748762,3.00518898709267,-797963.4214979863,0.6129507639240588,5.359941549628348,2.9982864531810547,-796410.7494542947,0.6989622360690536,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
18,18,8.491196857967895e-05,7.537649140057278,-1376877.1544988335,2.9139186135307895,-903717.07595184,1.1713250218349551,7.8961519078936995,2.551409491193631,-1396607.749248508,0.06364635989520172,15.028103657774764,2.992358699183809,-811883.3497541018,0.38014823465953007,0.45676064010613937,3.0225440094645197,-757527.3282072913,0.06907140877109968,16.557914647062493,3.0051887374402306,-797963.4094522469,0.6129507769959467,5.3599417639476465,2.9982864204802095,-796410.7494542947,0.6989622209402793,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
19,19,8.491196857967895e-05,0.3395564898628593,-1376877.1544988335,2.9206876794423295,-906067.0736166579,1.171453185504549,7.897253707676486,2.542473620212442,-1395291.4660299404,0.06365232727832787,15.064625151652315,2.9913152280569513,-811600.2380135104,0.3801480833041433,0.45676053922619353,3.00948706713011,-770684.9871133575,0.06894408512873036,21.578016654838063,3.0051890362364753,-797963.4285937521,0.6129508452597554,5.359942883786607,2.998286453304157,-796410.7494542947,0.6989622170705244,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
20,20,8.491196857967895e-05,0.27887232716945426,-1376877.1544988335,2.932945093248787,-893472.3867422906,1.2372118357462467,8.367708345062676,2.5681008604924935,-1424501.3718411059,0.06389293355566235,16.006743784511794,2.9915688192964494,-811676.8964187511,0.38001482584768576,0.4566967822701942,2.9966407511121345,-795742.7223232647,0.06891628915899889,21.364797187402115,3.005188756433512,-797963.4149199789,0.6129508568428819,5.359943073668666,2.9982864208411075,-796410.7494542947,0.6989622022429722,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
21,21,8.491196857967895e-05,0.07904486462976254,-1376877.1544988335,2.9192941732704183,-899595.6903217547,1.2289167121597353,8.270591970104478,2.5885541497990276,-1425201.6370605633,0.06406357430240948,16.055658203899945,2.991141414262,-812827.4608356728,0.3798926190405488,0.45663532315631505,2.993009643896257,-802640.8358981846,0.06886889954042703,20.88499046197079,3.0051892653467993,-797963.4540443348,0.6129510889764764,5.359946881486811,2.9982864534278213,-796410.7494542947,0.6989621983540872,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
22,22,8.491196857967895e-05,2.8078518871500875,-1376877.1544988335,2.5130533352916404,-1308478.271342789,2.3685619028157476,1.0600650778914467,2.532808888931495,-1416725.967204896,0.06411203767956787,15.094184412115302,2.990867139013824,-812773.0935418691,0.3798925911718346,0.456635306115862,2.99518346032217,-803786.8612650471,0.06825025926005274,14.294244836372703,3.0051888907116417,-797963.4353105845,0.6129510969272831,5.359947011739686,2.9982864212214833,-796410.7494542947,0.6989621838326963,6.874571712665922,2.9980699785721763,-816110.5900320362,0.8864580599623918,9.871827432559574
|
||||||
|
8
docs/Examples/outputs/iterative_fitter_output2.csv
Normal file
8
docs/Examples/outputs/iterative_fitter_output2.csv
Normal file
@@ -0,0 +1,8 @@
|
|||||||
|
,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||||
|
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
|
||||||
|
1,1,0.00016129407933554554,21.000000000000057,-1376877.152986458,-796238.0142870437,1.437426638616483,5.347609621840506,-807393.2082028955,0.05879108393945309,0.5448323469435737,-793502.5397317475,1.584075553189004,9.71291104987633,-804144.2085745687,0.9975450638457432,0.5276999248444548,-801913.2126520091,0.7646409184903517,7.849312986255907,-795363.8004519838,0.5978071372268503,5.279164697561237,-814653.355406187,0.9657649833215246,8.515799878446009
|
||||||
|
2,2,0.00010559366199558426,2.7344663371161086,-1376882.3191580868,-796384.0556926059,1.437428165636144,5.347617052258618,-808095.4393259468,0.05879108550298423,0.5448323732068848,-789522.5091359932,0.20352352259320314,21.12029634455721,-803938.2604268632,1.0223150014212676,0.5296310756363933,-801912.5225008891,0.7646405127343534,7.849315503928965,-794049.2354743823,0.6989186480410126,6.87781841947533,-814193.8647533458,0.8852782052211031,9.334631175295913
|
||||||
|
3,3,0.00010559208431248382,0.871670386095456,-1376882.3191106108,-795019.7041121587,1.0623904260280357,8.59415748006841,-808447.2602100212,0.05879108748614492,0.5448324180244323,-790036.1207336787,0.20352355232601096,21.120499613123066,-803280.4365906577,1.0223156310422086,0.5296310565325039,-801913.2141124238,0.7646397332938777,7.849320590516409,-794050.473416772,0.6989082446227728,6.877882156513195,-814192.7894051562,0.8852798138822874,9.334648695392262
|
||||||
|
4,4,0.00010559049315627479,0.07015128064420798,-1376882.3191117246,-794658.0175977976,1.1251830517616783,8.514892100389922,-807677.5423918352,0.05879108748614492,0.5448324180244323,-789888.8933961166,0.20352350532323682,21.120426174002823,-803102.8847466783,1.022316535866388,0.5296311209773129,-801913.2141124238,0.7646397332938777,7.849320590516409,-794049.2325867265,0.698908158523472,6.877882600430561,-814193.8242471424,0.8852802073165494,9.334653075341238
|
||||||
|
5,5,0.00010559143289274391,0.1697956144703469,-1376882.3191117246,-794987.0313159251,1.2137224368583803,7.748229523847203,-807547.2398569525,0.05879108748614492,0.5448324180244323,-789724.873364379,0.20352350532323682,21.120426174002823,-802873.2925607098,1.022316535866388,0.5296311209773129,-801913.2141124238,0.7646397332938777,7.849320590516409,-794049.2325867265,0.698908158523472,6.877882600430561,-814193.8242471424,0.8852802073165494,9.334653075341238
|
||||||
|
6,6,0.00010559143289274391,0.0002104590846558891,-1376882.3191117246,-794919.3525195834,1.2137222016802447,7.748226963005033,-807602.8883771595,0.05879108748614492,0.5448324180244323,-789740.8658638338,0.20352350532323682,21.120426174002823,-802901.9082448303,1.022316535866388,0.5296311209773129,-801913.2141124238,0.7646397332938777,7.849320590516409,-794049.2325867265,0.698908158523472,6.877882600430561,-814193.8242471424,0.8852802073165494,9.334653075341238
|
||||||
|
13
docs/Examples/outputs/iterative_fitter_output4.csv
Normal file
13
docs/Examples/outputs/iterative_fitter_output4.csv
Normal file
@@ -0,0 +1,13 @@
|
|||||||
|
,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||||
|
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
|
||||||
|
1,1,0.033647778113830525,21.000000000000057,-1376877.1491014853,-796630.7472372957,0.7459820315595859,7.683962525237933,-808126.331804689,0.05879108393945308,0.5448323469435739,-798601.759258479,0.6005010041816041,4.910031852331482,-802384.4792986697,0.5930046452497859,5.277120552778203,-805107.4528195162,0.6129648575972374,5.360202430370018,-795364.2081485003,0.5978078971541942,5.279174082617606,-814654.8936071004,0.9657036817294907,8.515030539951253
|
||||||
|
2,2,0.011371891310485667,1.7809885286134581,-1377917.5261387695,-796507.2063621008,1.282838759795358,6.902804792440243,-808735.3933837808,0.05879108229837919,0.5448322898792433,-798307.3201515124,0.6005010298214011,4.910022284826427,-801912.301008032,0.5930045609171245,5.277127676968026,-801913.8255634321,0.7646294828913005,7.848342595191327,-795363.041378655,0.5978084651250514,5.279183026035014,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
3,3,0.008641080472189547,0.7095542768622557,-1377917.5261387695,-796048.7760914894,1.0825298224626023,6.211283570154922,-807884.6838503737,0.05879107717406858,0.5448320238819658,-799326.8310861788,0.6005020116531858,4.91004437191519,-801737.4462156398,0.5930048961782302,5.277144735292778,-801426.9157177466,0.5532849580804902,9.206773080251143,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
4,4,0.0077116880626842774,0.001045483581763083,-1377917.5261387695,-796123.8048527003,1.082532056501894,6.21126666931227,-807682.864923159,0.05879107717406858,0.5448320238819658,-798906.4762851987,0.6005020116531858,4.91004437191519,-801602.4497529072,0.5930048961782302,5.277144735292778,-801426.3864333024,0.5532852226657412,9.206784416704208,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
5,5,0.007654988377412918,0.0004889223754199215,-1377917.5269444608,-795978.009332054,1.0825315776813356,6.211262701179254,-807775.0879128327,0.05879107717406858,0.5448320238819658,-798839.9836325685,0.6005020116531858,4.91004437191519,-801517.285745487,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
6,6,0.007610209179550956,0.0003179015187814805,-1377917.5269997541,-795889.1188724772,1.0825315776813356,6.211262701179254,-807684.2192836072,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801483.3687901833,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
7,7,0.007598843960371909,0.00011070832700715566,-1377917.5269100612,-795897.0467890751,1.0825315776813356,6.211262701179254,-807644.9779835651,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
8,8,0.007598581095870595,3.145446182414225e-05,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
9,9,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
10,10,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
11,11,0.0075985812451889985,0.0,-1377917.5269485628,-795872.4794372824,1.0825315776813356,6.211262701179254,-807644.5039264921,0.05879107717406858,0.5448320238819658,-798798.9084175534,0.6005020116531858,4.91004437191519,-801441.5615806901,0.5930048961782302,5.277144735292778,-801426.9000381464,0.5532852863195881,9.206787175138803,-795364.1985261647,0.5978087860273482,5.279188095059933,-813457.4899543246,0.8866269789489127,9.867663759220948
|
||||||
|
@@ -0,0 +1 @@
|
|||||||
|
{"(HA)2(org)_h0": -1376882.3191117246, "Nd_slope": 3, "Nd_intercept": -794919.3525195834, "Pr_slope": 3, "Pr_intercept": -807602.8883771595, "Ce_slope": 3, "Ce_intercept": -789740.8658638337, "La_slope": 3, "La_intercept": -802901.9082448303, "Dy_slope": 3, "Dy_intercept": -801913.2141124237, "Sm_slope": 3, "Sm_intercept": -794049.2325867265, "Y_slope": 3, "Y_intercept": -814193.8242471423, "Ce_beta0": 0.2035235053232368, "Ce_beta1": 21.120426174002823, "Ce_Cphi": -0.02618999999473301, "Dy_beta0": 0.7646397332938777, "Dy_beta1": 7.849320590516409, "Dy_Cphi": -0.019699989216349984, "La_beta0": 1.022316535866388, "La_beta1": 0.5296311209773129, "La_Cphi": -0.024339999997603376, "Nd_beta0": 1.2137222016802447, "Nd_beta1": 7.748226963005033, "Nd_Cphi": -0.01963615126026457, "Pr_beta0": 0.05879108748614492, "Pr_beta1": 0.5448324180244323, "Pr_Cphi": -0.02066999867229882, "Sm_beta0": 0.6989081585234721, "Sm_beta1": 6.877882600430561, "Sm_Cphi": -0.019920000110321332, "Y_beta0": 0.8852802073165494, "Y_beta1": 9.334653075341238, "Y_Cphi": -0.015467323909969704}
|
||||||
10
docs/Examples/outputs/iterative_fitter_w_mse_output.csv
Normal file
10
docs/Examples/outputs/iterative_fitter_w_mse_output.csv
Normal file
@@ -0,0 +1,10 @@
|
|||||||
|
,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||||
|
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
|
||||||
|
1,1,7.243881311122883e-06,21.000000000000057,-1376882.0784583509,-793959.2365328791,1.213718406400912,7.748153622541222,-805092.317983506,0.05879109101834264,0.5448322349963308,-789740.8658638337,0.2035235053232368,21.120426174002823,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794033.3277785552,0.6989082242196476,6.877882016105836,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
2,2,5.235683016217101e-06,5.0826146693579895e-05,-1376882.0784583509,-793959.2365328791,1.213718406400912,7.748153622541222,-805061.9201482645,0.05879109126451901,0.5448322298014207,-789740.8658638337,0.2035235053232368,21.120426174002823,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
3,3,5.234379962639123e-06,0.0004431912247434154,-1376882.0784583509,-793651.8526619686,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
4,4,1.0136650760054431e-05,3.4483260160044286e-05,-1376882.0786722435,-793679.2203652804,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
5,5,1.0461762551892658e-05,1.3733029030223567e-05,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
6,6,1.0461847595183674e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
7,7,1.0568726787700163e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
8,8,1.1654800306565983e-05,0.0,-1376882.079002063,-793690.1199850544,1.213717095858249,7.748129467548838,-805038.8843481757,0.058791091500561485,0.5448322248125199,-789722.8075867157,0.20352350320923904,21.120419048363047,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||||
|
27
docs/Examples/outputs/multi_only_iterative_fitter_output.csv
Normal file
27
docs/Examples/outputs/multi_only_iterative_fitter_output.csv
Normal file
@@ -0,0 +1,27 @@
|
|||||||
|
,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||||
|
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
|
||||||
|
1,1,0.03589758768077916,21.000000000000057,-1376877.1578525545,-796630.7472372957,0.7459820315595859,7.683962525237933,-804949.676541606,0.5878722433097117,5.446965040891874,-799671.8535977869,0.5683138771769763,4.330159786749355,-798281.080974753,0.05929999713109059,14.235546390790574,-805107.4528322341,0.6129648560200409,5.360202416896411,-795364.2084167162,0.5978078969216549,5.279174081605432,-814654.8936058494,0.9657036817607582,8.515030540098573
|
||||||
|
2,2,0.020523566039320422,2.5585440673715034,-1377356.1260593878,-797059.9776562914,0.7459837782866834,7.683963804574712,-807474.5742908432,0.412119358146579,0.5446965040891875,-798541.1385153377,0.5683086183011624,4.3301017748512365,-793826.8317553926,0.059179052561110786,19.77323694076803,-801913.8726103224,0.7646416177518945,7.84824568473698,-795363.0419325187,0.59780846432948,5.279183016139414,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
3,3,0.019477920445525317,7.677982352652354,-1375588.6756908477,-793163.8973856996,0.3209195035432397,13.123168416291694,-808683.1537883538,0.412118699519776,0.5446960424554511,-790111.3963314675,0.05683086183011624,23.89686703927439,-791050.7992598361,0.05905360634622211,29.84340866533762,-801427.30300279,0.5534942813794564,9.205560588460095,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
4,4,0.010207128776218969,0.42455280980920035,-1375610.9624283572,-794262.8311628923,0.3216915257810643,13.804909552933434,-808435.0647171926,0.41211840588454257,0.5446957279361009,-790207.5472086382,0.056830829357604154,23.89689998523618,-795480.9739022574,0.05878743947127101,19.151367921508545,-801426.8680903579,0.5534944284911872,9.205566903683641,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
5,5,0.014641607256599173,1.6866445651799755,-1375538.6750637838,-798938.0765541978,0.3566318051278,2.900470205622694,-805875.0643270919,0.41211840588454257,0.5446957279361009,-793436.7925485797,0.056742997228693914,13.80172079259027,-796954.8557059788,0.05868227362010503,12.498956039602165,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
6,6,0.009364477922161399,0.5171670324839205,-1375506.0331521921,-798500.5981007863,0.35663166857868867,2.9004640415749985,-807020.2949058269,0.41211840588454257,0.5446957279361009,-793926.4769803158,0.056743019042837614,13.801790803325336,-794407.3237807738,0.059071074021005275,18.80781812800432,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
7,7,0.008587420254580813,1.059528868598552,-1375505.5181543154,-798685.9967218107,0.35663172954569944,2.900465970474833,-807454.2257048099,0.41211840588454257,0.5446957279361009,-789725.2952172983,0.05719014118011185,22.726516278088134,-791396.077682103,0.05903562942413778,26.228646183949166,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
8,8,0.010436904878903537,0.29420985511692826,-1375548.1106216116,-799519.3918074799,0.35663172954569944,2.900465970474833,-808023.7799223613,0.41211840588454257,0.5446957279361009,-786951.389362888,0.05708292450340597,28.34019679365209,-791002.4212304557,0.05887049745806909,27.19304858223857,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
9,9,0.008122441324296938,0.5056025050774561,-1375532.8964810933,-799252.2437781714,0.35663172954569944,2.900465970474833,-807837.3724848758,0.41211840588454257,0.5446957279361009,-790021.4446221002,0.05689505465396167,23.449630511144804,-795447.5533695783,0.058631276343575414,18.611038118056705,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
10,10,0.012928748169505148,0.8333232355853131,-1375557.2637008368,-798461.2222513977,0.35663172954569944,2.900465970474833,-806951.4949354676,0.41211840588454257,0.5446957279361009,-795969.4556880995,0.056793906518569214,11.277961619380736,-797714.8073241808,0.05842557708316379,13.092573662989777,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
11,11,0.007800190819962697,0.36349221067564863,-1375530.569913902,-798291.6222911178,0.35663172954569944,2.900465970474833,-806824.7532982712,0.41211840588454257,0.5446957279361009,-795638.7226937105,0.0567939201459683,11.27792734701911,-795125.0133593426,0.058611088348722154,17.75722543814867,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
12,12,0.00921314263132423,1.6582390417163946,-1375352.6611008795,-799018.4755125245,0.35663172954569944,2.900465970474833,-807547.1998794067,0.41211840588454257,0.5446957279361009,-789593.3324594139,0.057780238237745564,22.7526002647588,-790289.6353698338,0.05869157014173162,28.5282029237168,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
13,13,0.0164949043385192,0.5442127617504667,-1375330.196734157,-799860.8096262615,0.35663172954569944,2.900465970474833,-808560.5669803121,0.41211840588454257,0.5446957279361009,-784843.309147467,0.05766909907971607,32.27291103838875,-788888.7517598639,0.058542471191840494,31.701224910845188,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
14,14,0.010623495713475158,0.602757119120526,-1375351.9855972743,-799632.2232496517,0.35663172954569944,2.900465970474833,-808321.7283717714,0.41211840588454257,0.5446957279361009,-788451.2944893743,0.057453027762948625,26.992114973264634,-795921.9019280333,0.058276332684925714,18.490011381032488,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
15,15,0.020076787588486848,1.0484920101715856,-1375285.2763873788,-798333.4293311803,0.35663172954569944,2.900465970474833,-806908.9647236438,0.41211840588454257,0.5446957279361009,-799190.3142882502,0.05726405467005661,2.6992114973264636,-795227.311995532,0.05860570542646566,16.240039078247854,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
16,16,0.007946994350521493,0.0013058079059853106,-1375281.5761035422,-798434.7113981954,0.35663172954569944,2.900465970474833,-806825.5999826461,0.41211840588454257,0.5446957279361009,-799709.74809272,0.05726405662551625,2.6992166442291183,-795558.7828092766,0.05860569942350758,16.24014965075902,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
17,17,0.00786340427833731,0.06642675860532837,-1375281.5757328654,-798645.9616186575,0.35663172954569944,2.900465970474833,-807277.1206417971,0.41211840588454257,0.5446957279361009,-799564.0986061025,0.05726405599313575,2.6992201079308553,-795074.773177479,0.058327655804418455,17.215637464507253,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
18,18,0.007639301074559701,0.03358010063393503,-1375274.53927792,-798757.6626722564,0.35663172954569944,2.900465970474833,-807442.731414953,0.41211840588454257,0.5446957279361009,-799932.191263451,0.05726405599313575,2.6992201079308553,-795454.173437478,0.05797530586210222,16.76361227782182,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
19,19,0.007567810584575274,0.00032734971823157984,-1375274.5400305095,-798776.6132373732,0.35663172954569944,2.900465970474833,-807407.5175994666,0.41211840588454257,0.5446957279361009,-799839.5141766575,0.05726405599313575,2.6992201079308553,-795567.5444104999,0.05797527817732809,16.763631654115574,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
20,20,0.007559522636647893,0.0003284988853867459,-1375274.539920735,-798878.7031945293,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799918.231712956,0.05726405599313575,2.6992201079308553,-795552.3072518674,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
21,21,0.007557017666936972,0.00011741201128258779,-1375274.5398505423,-798875.2254308723,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
22,22,0.007557912174965889,4.953375811471988e-06,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
23,23,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
24,24,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
25,25,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||||
|
BIN
docs/Examples/outputs/slope.png
Normal file
BIN
docs/Examples/outputs/slope.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 11 KiB |
716
docs/Examples/outputs/temp.xml
Normal file
716
docs/Examples/outputs/temp.xml
Normal file
@@ -0,0 +1,716 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-1377917.5269485628</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929625.060282971</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4941397.084772181</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4932551.489263242</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935194.142426379</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935179.480883835</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4947210.070800013</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929116.779371853</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume>0.9642</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.058791077174068576, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 0.5448320238819658, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 1.0825315776813356, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 6.211262701179254, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5930048961782302, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 5.2771447352927785, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5532852863195881, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 9.206787175138805, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.6005020116531858, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 4.91004437191519, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.8866269789489127, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 9.867663759220948, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5978087860273482, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 19:20 7-29-2020"> 5.279188095059934, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 19:20 7-29-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
716
docs/Examples/outputs/temp1.xml
Normal file
716
docs/Examples/outputs/temp1.xml
Normal file
@@ -0,0 +1,716 @@
|
|||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes" />
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="PC88A_liquid">
|
||||||
|
<elementArray datasrc="elementz.xml">
|
||||||
|
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_PC88A_liquid">
|
||||||
|
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
(HA)2(org): 0.25
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
<thermo model="IdealSolidSolution">
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
</thermo>
|
||||||
|
<standardConc model="molar_volume" />
|
||||||
|
<transport model="None" />
|
||||||
|
<kinetics model="none" />
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
|
||||||
|
<speciesData id="species_PC88A_liquid">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="(HA)2(org)">
|
||||||
|
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-1376882.3191117246</h0>
|
||||||
|
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||||
|
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4925566.309854757</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Pr(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4938249.845712334</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4920387.823199008</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4933548.865580005</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4932560.171447597</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4944840.781582316</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="Updated at 11:58 7-17-2020">-4924696.189921901</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.9642 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd(H(A)2)3(org)">
|
||||||
|
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume>0.9642</molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="dodecane">
|
||||||
|
<atomArray> dummy:1 </atomArray>
|
||||||
|
|
||||||
|
<thermo>
|
||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
|
||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
|
||||||
|
<h0 units="J/mol"> 0.0 </h0>
|
||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
|
||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
|
</const_cp>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.227113 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<phase dim="3" id="HCl_electrolyte">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Cl-: 1.0E-7
|
||||||
|
H+: 1.0E-7
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
|
||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.05879108748614492, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5448324180244323, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 1.2137222016802447, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 7.748226963005033, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 1.022316535866388, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5296311209773129, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.7646397332938777, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 7.849320590516409, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.2035235053232368, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 21.120426174002823, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.8852802073165494, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 9.334653075341238, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.6989081585234721, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 6.877882600430561, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi updated="Updated at 10:47 7-17-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<source>
|
||||||
|
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||||
|
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||||
|
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||||
|
solutions at 1 bar and 25 C.
|
||||||
|
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="NO3-">
|
||||||
|
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||||
|
<atomArray> N:1 O:3 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||||
|
<a2 units="cal/gmol"> 678.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Pr+++">
|
||||||
|
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||||
|
<atomArray> Pr:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Ce+++">
|
||||||
|
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||||
|
<atomArray> Ce:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="La+++">
|
||||||
|
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||||
|
<atomArray> La:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Dy+++">
|
||||||
|
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||||
|
<atomArray> Dy:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Y+++">
|
||||||
|
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||||
|
<atomArray> Y:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Sm+++">
|
||||||
|
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||||
|
<atomArray> Sm:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Gd+++">
|
||||||
|
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Gd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
330
docs/Examples/test_eval.py
Normal file
330
docs/Examples/test_eval.py
Normal file
@@ -0,0 +1,330 @@
|
|||||||
|
# This file tests adding 0.1 M NaCl to the feed.
|
||||||
|
import llepe
|
||||||
|
import pandas as pd
|
||||||
|
import numpy as np
|
||||||
|
import json
|
||||||
|
import matplotlib as plt
|
||||||
|
import matplotlib
|
||||||
|
import cantera as ct
|
||||||
|
|
||||||
|
|
||||||
|
class ModLLEPE(llepe.LLEPE):
|
||||||
|
def __init__(self,
|
||||||
|
exp_data,
|
||||||
|
phases_xml_filename,
|
||||||
|
phase_names,
|
||||||
|
aq_solvent_name,
|
||||||
|
extractant_name,
|
||||||
|
diluant_name,
|
||||||
|
complex_names,
|
||||||
|
extracted_species_ion_names,
|
||||||
|
extracted_species_list=None,
|
||||||
|
aq_solvent_rho=None,
|
||||||
|
extractant_rho=None,
|
||||||
|
diluant_rho=None,
|
||||||
|
opt_dict=None,
|
||||||
|
objective_function='Log-MSE',
|
||||||
|
optimizer='scipy_minimize',
|
||||||
|
temp_xml_file_path=None,
|
||||||
|
dependant_params_dict=None,
|
||||||
|
custom_objects_dict=None,
|
||||||
|
nacl_molarity=0):
|
||||||
|
self.nacl_molarity = nacl_molarity
|
||||||
|
super().__init__(exp_data,
|
||||||
|
phases_xml_filename,
|
||||||
|
phase_names,
|
||||||
|
aq_solvent_name,
|
||||||
|
extractant_name,
|
||||||
|
diluant_name,
|
||||||
|
complex_names,
|
||||||
|
extracted_species_ion_names,
|
||||||
|
extracted_species_list,
|
||||||
|
aq_solvent_rho,
|
||||||
|
extractant_rho,
|
||||||
|
diluant_rho,
|
||||||
|
opt_dict,
|
||||||
|
objective_function,
|
||||||
|
optimizer,
|
||||||
|
temp_xml_file_path,
|
||||||
|
dependant_params_dict,
|
||||||
|
custom_objects_dict)
|
||||||
|
|
||||||
|
|
||||||
|
def set_in_moles(self, feed_vol):
|
||||||
|
"""Function that initializes mole fractions to input feed_vol
|
||||||
|
|
||||||
|
This function is called at initialization
|
||||||
|
|
||||||
|
Sets in_moles to a pd.DataFrame containing initial mole fractions
|
||||||
|
|
||||||
|
Columns for species and rows for different experiments
|
||||||
|
|
||||||
|
This function also calls update_predicted_dict
|
||||||
|
|
||||||
|
:param feed_vol: (float) feed volume of mixture (L)
|
||||||
|
"""
|
||||||
|
phases_copy = self._phases.copy()
|
||||||
|
exp_df = self._exp_df.copy()
|
||||||
|
solvent_name = self._aq_solvent_name
|
||||||
|
extractant_name = self._extractant_name
|
||||||
|
diluant_name = self._diluant_name
|
||||||
|
solvent_rho = self._aq_solvent_rho
|
||||||
|
extractant_rho = self._extractant_rho
|
||||||
|
diluant_rho = self._diluant_rho
|
||||||
|
extracted_species_names = self._extracted_species_ion_names
|
||||||
|
extracted_species_list = self._extracted_species_list
|
||||||
|
|
||||||
|
mixed = ct.Mixture(phases_copy)
|
||||||
|
aq_ind = None
|
||||||
|
solvent_ind = None
|
||||||
|
for ind, phase in enumerate(phases_copy):
|
||||||
|
if solvent_name in phase.species_names:
|
||||||
|
aq_ind = ind
|
||||||
|
solvent_ind = phase.species_names.index(solvent_name)
|
||||||
|
if aq_ind is None:
|
||||||
|
raise Exception('Solvent "{0}" not found \
|
||||||
|
in xml file'.format(solvent_name))
|
||||||
|
|
||||||
|
if aq_ind == 0:
|
||||||
|
org_ind = 1
|
||||||
|
else:
|
||||||
|
org_ind = 0
|
||||||
|
self._aq_ind = aq_ind
|
||||||
|
self._org_ind = org_ind
|
||||||
|
extractant_ind = phases_copy[org_ind].species_names.index(
|
||||||
|
extractant_name)
|
||||||
|
diluant_ind = phases_copy[org_ind].species_names.index(
|
||||||
|
diluant_name)
|
||||||
|
|
||||||
|
extracted_species_ind_list = [
|
||||||
|
phases_copy[aq_ind].species_names.index(
|
||||||
|
extracted_species_name)
|
||||||
|
for extracted_species_name in extracted_species_names]
|
||||||
|
extracted_species_charges = np.array(
|
||||||
|
[phases_copy[aq_ind].species(
|
||||||
|
extracted_species_ind).charge
|
||||||
|
for extracted_species_ind in extracted_species_ind_list])
|
||||||
|
self._extracted_species_charges = extracted_species_charges
|
||||||
|
|
||||||
|
mix_aq = mixed.phase(aq_ind)
|
||||||
|
mix_org = mixed.phase(org_ind)
|
||||||
|
solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol
|
||||||
|
extractant_mw = mix_org.molecular_weights[extractant_ind]
|
||||||
|
diluant_mw = mix_org.molecular_weights[diluant_ind]
|
||||||
|
if solvent_rho is None:
|
||||||
|
solvent_rho = mix_aq(aq_ind).partial_molar_volumes[
|
||||||
|
solvent_ind] / solvent_mw * 1e6 # g/L
|
||||||
|
self._aq_solvent_rho = solvent_rho
|
||||||
|
if extractant_rho is None:
|
||||||
|
extractant_rho = mix_org(org_ind).partial_molar_volumes[
|
||||||
|
extractant_ind] / extractant_mw * 1e6
|
||||||
|
self._extractant_rho = extractant_rho
|
||||||
|
if diluant_rho is None:
|
||||||
|
diluant_rho = mix_org(org_ind).partial_molar_volumes[
|
||||||
|
extractant_ind] / extractant_mw * 1e6
|
||||||
|
self._diluant_rho = diluant_rho
|
||||||
|
|
||||||
|
in_moles_data = []
|
||||||
|
aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
|
||||||
|
for index, row in exp_df.iterrows():
|
||||||
|
h_plus_moles = feed_vol * row['h_i']
|
||||||
|
hydroxide_ions = 0
|
||||||
|
extracted_species_moles = np.array(
|
||||||
|
[feed_vol * row['{0}_aq_i'.format(
|
||||||
|
extracted_species)]
|
||||||
|
for extracted_species in extracted_species_list])
|
||||||
|
extracted_species_charge_sum = np.sum(
|
||||||
|
extracted_species_charges * extracted_species_moles)
|
||||||
|
chlorine_moles = extracted_species_charge_sum + h_plus_moles
|
||||||
|
extractant_moles = feed_vol * row['z_i']
|
||||||
|
extractant_vol = extractant_moles * extractant_mw / extractant_rho
|
||||||
|
diluant_vol = feed_vol - extractant_vol
|
||||||
|
diluant_moles = diluant_vol * diluant_rho / diluant_mw
|
||||||
|
complex_moles = np.zeros(len(extracted_species_list))
|
||||||
|
|
||||||
|
species_moles_aq = [aq_phase_solvent_moles,
|
||||||
|
h_plus_moles,
|
||||||
|
hydroxide_ions,
|
||||||
|
chlorine_moles]
|
||||||
|
species_moles_aq.extend(list(extracted_species_moles))
|
||||||
|
species_moles_aq.append(self.nacl_molarity * feed_vol)
|
||||||
|
species_moles_aq[3] += self.nacl_molarity * feed_vol
|
||||||
|
species_moles_org = [extractant_moles, diluant_moles]
|
||||||
|
species_moles_org.extend(list(complex_moles))
|
||||||
|
if aq_ind == 0:
|
||||||
|
species_moles = species_moles_aq + species_moles_org
|
||||||
|
else:
|
||||||
|
species_moles = species_moles_org + species_moles_aq
|
||||||
|
in_moles_data.append(species_moles)
|
||||||
|
|
||||||
|
self._in_moles = pd.DataFrame(
|
||||||
|
in_moles_data, columns=mixed.species_names)
|
||||||
|
self.update_predicted_dict()
|
||||||
|
return None
|
||||||
|
|
||||||
|
|
||||||
|
font = {'family': 'sans serif',
|
||||||
|
'size': 24}
|
||||||
|
matplotlib.rc('font', **font)
|
||||||
|
plt.rc('xtick', labelsize=18)
|
||||||
|
plt.rc('ytick', labelsize=18)
|
||||||
|
plt.rcParams['lines.linewidth'] = 4
|
||||||
|
matplotlib.rcParams['lines.markersize'] = 10
|
||||||
|
|
||||||
|
|
||||||
|
def ext_to_complex(h0, custom_obj_dict, mini_species):
|
||||||
|
linear_params = custom_obj_dict['lin_param_df']
|
||||||
|
row = linear_params[linear_params['species'] == mini_species]
|
||||||
|
return row['slope'].values[0] * h0[0] + row['intercept'].values[0]
|
||||||
|
|
||||||
|
|
||||||
|
def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
|
||||||
|
new_lp_df = lp_df.copy()
|
||||||
|
index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
|
||||||
|
new_lp_df.at[index, mini_lin_param] = input_val
|
||||||
|
return new_lp_df
|
||||||
|
|
||||||
|
|
||||||
|
info_df = pd.read_csv('outputs/multi_only_iterative_fitter_output.csv')
|
||||||
|
test_row = -1
|
||||||
|
pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
|
||||||
|
with open(pitzer_params_filename) as file:
|
||||||
|
pitzer_params_dict = json.load(file)
|
||||||
|
pitzer_params_df = pd.DataFrame(pitzer_params_dict)
|
||||||
|
species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
|
||||||
|
pitzer_param_list = ['beta0', 'beta1']
|
||||||
|
labeled_data = pd.read_csv("../../data/csvs/"
|
||||||
|
"no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv")
|
||||||
|
labeled_data = labeled_data.sort_values(['Feed Pr[M]', 'Feed Ce[M]'],
|
||||||
|
ascending=True)
|
||||||
|
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
|
||||||
|
xml_file = "test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
|
||||||
|
lin_param_df = pd.read_csv("../../data/csvs"
|
||||||
|
"/zeroes_removed_min_h0_pitzer_lin_params.csv")
|
||||||
|
estimator_params = {'exp_data': exp_data,
|
||||||
|
'phases_xml_filename': xml_file,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
|
||||||
|
for species in species_list],
|
||||||
|
'extracted_species_ion_names': ['{0}+++'.format(species)
|
||||||
|
for species in
|
||||||
|
species_list],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0,
|
||||||
|
'temp_xml_file_path': 'outputs/temp.xml',
|
||||||
|
'objective_function': llepe.lmse_perturbed_obj,
|
||||||
|
'nacl_molarity': 0
|
||||||
|
}
|
||||||
|
dependant_params_dict = {}
|
||||||
|
for species, complex_name in zip(species_list,
|
||||||
|
estimator_params['complex_names']):
|
||||||
|
inner_dict = {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': complex_name,
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'function': ext_to_complex,
|
||||||
|
'kwargs': {"mini_species": species},
|
||||||
|
'independent_params': '(HA)2(org)_h0'}
|
||||||
|
dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value':
|
||||||
|
info_df.iloc[test_row, :]['best_ext_h0']}}
|
||||||
|
for species in species_list:
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_str = "{0}_{1}".format(species, pitzer_param)
|
||||||
|
value = info_df.iloc[test_row, :][pitzer_str]
|
||||||
|
pitzer_params_dict[pitzer_str]['input_value'] = value
|
||||||
|
lin_str = "{0}_slope".format(species)
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'slope'},
|
||||||
|
'input_value': 3
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
lin_str = "{0}_intercept".format(species)
|
||||||
|
value = info_df.iloc[test_row, :][lin_str]
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'intercept'},
|
||||||
|
'input_value': value
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
|
||||||
|
info_dict.update(pitzer_params_dict)
|
||||||
|
estimator = ModLLEPE(**estimator_params)
|
||||||
|
estimator.set_custom_objects_dict({'lin_param_df': lin_param_df})
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(info_dict,
|
||||||
|
dependant_params_dict=dependant_params_dict)
|
||||||
|
exp_data = estimator.get_exp_df()
|
||||||
|
feed_cols = []
|
||||||
|
for col in exp_data.columns:
|
||||||
|
if 'aq_i' in col:
|
||||||
|
feed_cols.append(col)
|
||||||
|
exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
|
||||||
|
label_list = []
|
||||||
|
for index, row in exp_data[feed_cols].iterrows():
|
||||||
|
bool_list = list((row > 0).values)
|
||||||
|
label = ''
|
||||||
|
for species, el in zip(species_list, bool_list):
|
||||||
|
if el:
|
||||||
|
label = '{0}-{1}'.format(label, species)
|
||||||
|
label = label[1:]
|
||||||
|
label_list.append(label)
|
||||||
|
r2s = ""
|
||||||
|
for species in species_list:
|
||||||
|
# if species=='La':
|
||||||
|
# save_name = 'outputs' \
|
||||||
|
# '/parity_iterative_fitter_{0}_org_eq'.format(species)
|
||||||
|
save_name = None
|
||||||
|
# fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
# c_data='z_i',
|
||||||
|
# c_label='Feed total RE '
|
||||||
|
# 'molarity (mol/L)',
|
||||||
|
# print_r_squared=True,
|
||||||
|
# save_path=save_name)
|
||||||
|
r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
|
||||||
|
|
||||||
|
fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
data_labels=list(labeled_data['label']),
|
||||||
|
print_r_squared=True,
|
||||||
|
save_path=save_name)
|
||||||
|
ax.legend(loc=4)
|
||||||
|
pred_df = pd.DataFrame(estimator.get_predicted_dict())
|
||||||
|
new_cols = []
|
||||||
|
for col in pred_df.columns:
|
||||||
|
new_cols.append("pred_{0}".format(col))
|
||||||
|
pred_df.columns = new_cols
|
||||||
|
new_cols = ['label',
|
||||||
|
'h_i',
|
||||||
|
'h_eq',
|
||||||
|
'z_i',
|
||||||
|
'z_eq'
|
||||||
|
]
|
||||||
|
for species in species_list:
|
||||||
|
new_cols.append("{0}_aq_i".format(species))
|
||||||
|
new_cols.append("{0}_aq_eq".format(species))
|
||||||
|
new_cols.append("{0}_d_eq".format(species))
|
||||||
|
labeled_data.columns = new_cols
|
||||||
|
total_df = labeled_data.join(pred_df)
|
||||||
|
# total_df.to_csv('if_mse_total_df.csv')
|
||||||
|
# short_info_dict = {}
|
||||||
|
# for key, value in info_dict.items():
|
||||||
|
# short_info_dict[key] = value['input_value']
|
||||||
|
# with open("outputs/iterative_fitter_short_info_dict.txt", 'w') as file:
|
||||||
|
# json.dump(short_info_dict, file)
|
||||||
20
docs/Makefile
Normal file
20
docs/Makefile
Normal file
@@ -0,0 +1,20 @@
|
|||||||
|
# Minimal makefile for Sphinx documentation
|
||||||
|
#
|
||||||
|
|
||||||
|
# You can set these variables from the command line, and also
|
||||||
|
# from the environment for the first two.
|
||||||
|
SPHINXOPTS ?=
|
||||||
|
SPHINXBUILD ?= sphinx-build
|
||||||
|
SOURCEDIR = source
|
||||||
|
BUILDDIR = build
|
||||||
|
|
||||||
|
# Put it first so that "make" without argument is like "make help".
|
||||||
|
help:
|
||||||
|
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
|
||||||
|
|
||||||
|
.PHONY: help Makefile
|
||||||
|
|
||||||
|
# Catch-all target: route all unknown targets to Sphinx using the new
|
||||||
|
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
||||||
|
%: Makefile
|
||||||
|
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
|
||||||
BIN
docs/build/doctrees/environment.pickle
vendored
Normal file
BIN
docs/build/doctrees/environment.pickle
vendored
Normal file
Binary file not shown.
BIN
docs/build/doctrees/guide/install.doctree
vendored
Normal file
BIN
docs/build/doctrees/guide/install.doctree
vendored
Normal file
Binary file not shown.
BIN
docs/build/doctrees/guide/quickstart.doctree
vendored
Normal file
BIN
docs/build/doctrees/guide/quickstart.doctree
vendored
Normal file
Binary file not shown.
BIN
docs/build/doctrees/index.doctree
vendored
Normal file
BIN
docs/build/doctrees/index.doctree
vendored
Normal file
Binary file not shown.
BIN
docs/build/doctrees/modules/reeps.doctree
vendored
Normal file
BIN
docs/build/doctrees/modules/reeps.doctree
vendored
Normal file
Binary file not shown.
4
docs/build/html/.buildinfo
vendored
Normal file
4
docs/build/html/.buildinfo
vendored
Normal file
@@ -0,0 +1,4 @@
|
|||||||
|
# Sphinx build info version 1
|
||||||
|
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
|
||||||
|
config: 09c8b5742a1f96cda53a1848d8ac9ec1
|
||||||
|
tags: 645f666f9bcd5a90fca523b33c5a78b7
|
||||||
BIN
docs/build/html/_images/quick_start_output.png
vendored
Normal file
BIN
docs/build/html/_images/quick_start_output.png
vendored
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 32 KiB |
196
docs/build/html/_modules/index.html
vendored
Normal file
196
docs/build/html/_modules/index.html
vendored
Normal file
@@ -0,0 +1,196 @@
|
|||||||
|
|
||||||
|
|
||||||
|
<!DOCTYPE html>
|
||||||
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="python" > <![endif]-->
|
||||||
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="python" > <!--<![endif]-->
|
||||||
|
<head>
|
||||||
|
<meta charset="utf-8">
|
||||||
|
|
||||||
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
||||||
|
|
||||||
|
<title>Overview: module code — LLEPE 1.0.0 documentation</title>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<script type="text/javascript" src="../_static/js/modernizr.min.js"></script>
|
||||||
|
|
||||||
|
|
||||||
|
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></script>
|
||||||
|
<script src="../_static/jquery.js"></script>
|
||||||
|
<script src="../_static/underscore.js"></script>
|
||||||
|
<script src="../_static/doctools.js"></script>
|
||||||
|
<script src="../_static/language_data.js"></script>
|
||||||
|
|
||||||
|
<script type="text/javascript" src="../_static/js/theme.js"></script>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
|
||||||
|
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
|
||||||
|
<link rel="index" title="Index" href="../genindex.html" />
|
||||||
|
<link rel="search" title="Search" href="../search.html" />
|
||||||
|
</head>
|
||||||
|
|
||||||
|
<body class="wy-body-for-nav">
|
||||||
|
|
||||||
|
|
||||||
|
<div class="wy-grid-for-nav">
|
||||||
|
|
||||||
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
||||||
|
<div class="wy-side-scroll">
|
||||||
|
<div class="wy-side-nav-search" >
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<a href="../index.html" class="icon icon-home"> LLEPE
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<img src="../_static/logo.png" class="logo" alt="Logo"/>
|
||||||
|
|
||||||
|
</a>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<div role="search">
|
||||||
|
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
|
||||||
|
<input type="text" name="q" placeholder="Search docs" />
|
||||||
|
<input type="hidden" name="check_keywords" value="yes" />
|
||||||
|
<input type="hidden" name="area" value="default" />
|
||||||
|
</form>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<p class="caption"><span class="caption-text">User Guide</span></p>
|
||||||
|
<ul>
|
||||||
|
<li class="toctree-l1"><a class="reference internal" href="../guide/install.html">Installation</a></li>
|
||||||
|
<li class="toctree-l1"><a class="reference internal" href="../guide/quickstart.html">Getting Started</a></li>
|
||||||
|
</ul>
|
||||||
|
<p class="caption"><span class="caption-text">Searchers</span></p>
|
||||||
|
<ul>
|
||||||
|
<li class="toctree-l1"><a class="reference internal" href="../modules/reeps.html">LLEPE</a></li>
|
||||||
|
</ul>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
</nav>
|
||||||
|
|
||||||
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
||||||
|
|
||||||
|
|
||||||
|
<nav class="wy-nav-top" aria-label="top navigation">
|
||||||
|
|
||||||
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
||||||
|
<a href="../index.html">LLEPE</a>
|
||||||
|
|
||||||
|
</nav>
|
||||||
|
|
||||||
|
|
||||||
|
<div class="wy-nav-content">
|
||||||
|
|
||||||
|
<div class="rst-content">
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
||||||
|
|
||||||
|
<ul class="wy-breadcrumbs">
|
||||||
|
|
||||||
|
<li><a href="../index.html">Docs</a> »</li>
|
||||||
|
|
||||||
|
<li>Overview: module code</li>
|
||||||
|
|
||||||
|
|
||||||
|
<li class="wy-breadcrumbs-aside">
|
||||||
|
|
||||||
|
</li>
|
||||||
|
|
||||||
|
</ul>
|
||||||
|
|
||||||
|
|
||||||
|
<hr/>
|
||||||
|
</div>
|
||||||
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||||||
|
<div itemprop="articleBody">
|
||||||
|
|
||||||
|
<h1>All modules for which code is available</h1>
|
||||||
|
<ul><li><a href="llepe/llepe.html">llepe.llepe</a></li>
|
||||||
|
<li><a href="reeps/reeps.html">reeps.reeps</a></li>
|
||||||
|
</ul>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
<footer>
|
||||||
|
|
||||||
|
|
||||||
|
<hr/>
|
||||||
|
|
||||||
|
<div role="contentinfo">
|
||||||
|
<p>
|
||||||
|
© Copyright 2020, Titus Quah, Nwike Iloeje
|
||||||
|
|
||||||
|
</p>
|
||||||
|
</div>
|
||||||
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/rtfd/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
||||||
|
|
||||||
|
</footer>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
</div>
|
||||||
|
|
||||||
|
</section>
|
||||||
|
|
||||||
|
</div>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<script type="text/javascript">
|
||||||
|
jQuery(function () {
|
||||||
|
SphinxRtdTheme.Navigation.enable(true);
|
||||||
|
});
|
||||||
|
</script>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</body>
|
||||||
|
</html>
|
||||||
1663
docs/build/html/_modules/llepe/llepe.html
vendored
Normal file
1663
docs/build/html/_modules/llepe/llepe.html
vendored
Normal file
File diff suppressed because it is too large
Load Diff
1735
docs/build/html/_modules/reeps/reeps.html
vendored
Normal file
1735
docs/build/html/_modules/reeps/reeps.html
vendored
Normal file
File diff suppressed because it is too large
Load Diff
44
docs/build/html/_sources/guide/install.rst.txt
vendored
Normal file
44
docs/build/html/_sources/guide/install.rst.txt
vendored
Normal file
@@ -0,0 +1,44 @@
|
|||||||
|
.. _install:
|
||||||
|
|
||||||
|
************
|
||||||
|
Installation
|
||||||
|
************
|
||||||
|
|
||||||
|
|
||||||
|
Prerequisites
|
||||||
|
=============
|
||||||
|
|
||||||
|
LLEPE requires python3 (>=3.5) with the development headers.
|
||||||
|
|
||||||
|
|
||||||
|
Stable Release
|
||||||
|
==============
|
||||||
|
|
||||||
|
There is currently no stable release
|
||||||
|
|
||||||
|
|
||||||
|
Bleeding-edge version
|
||||||
|
=====================
|
||||||
|
|
||||||
|
To install the latest master version:
|
||||||
|
|
||||||
|
.. code-block:: bash
|
||||||
|
|
||||||
|
pip install git+https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
|
||||||
|
|
||||||
|
|
||||||
|
Development version
|
||||||
|
===================
|
||||||
|
|
||||||
|
To contribute to Stable-Baselines, with support for running tests and building the documentation.
|
||||||
|
|
||||||
|
.. code-block:: bash
|
||||||
|
|
||||||
|
git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git && cd parameter-estimation
|
||||||
|
pip install -e .[docs,tests]
|
||||||
|
|
||||||
|
|
||||||
|
Using Docker Images
|
||||||
|
===================
|
||||||
|
|
||||||
|
Not set up yet.
|
||||||
49
docs/build/html/_sources/guide/quickstart.rst.txt
vendored
Normal file
49
docs/build/html/_sources/guide/quickstart.rst.txt
vendored
Normal file
@@ -0,0 +1,49 @@
|
|||||||
|
.. _quickstart:
|
||||||
|
|
||||||
|
***************
|
||||||
|
Getting Started
|
||||||
|
***************
|
||||||
|
|
||||||
|
Here is a quick example of how to fit an xml thermodynamic model to experimental data.
|
||||||
|
|
||||||
|
This code fits Nd standard enthalpy in the "twophase.xml" cantera file to the
|
||||||
|
experimental data in "Nd_exp_data.csv".
|
||||||
|
|
||||||
|
This code requires that you copy and paste the "elementz.xml" file in the llepe's data folder into
|
||||||
|
the Cantera's data folder located in your environments site-packages folder.
|
||||||
|
|
||||||
|
The code then produces a parity plot of the measured and predicted concentrations of Nd 3+ in the
|
||||||
|
aqueous phase.
|
||||||
|
|
||||||
|
.. code-block:: python
|
||||||
|
|
||||||
|
from llepe import LLEPE
|
||||||
|
opt_dict = {'Nd(H(A)2)3(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': 'Nd(H(A)2)3(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value': -4.7e6}}
|
||||||
|
|
||||||
|
searcher_parameters = {'exp_data': 'Nd_exp_data.csv',
|
||||||
|
'phases_xml_filename': 'twophase.xml',
|
||||||
|
'opt_dict': opt_dict,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['Nd(H(A)2)3(org)'],
|
||||||
|
'extracted_species_ion_names': ['Nd+++'],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0}
|
||||||
|
searcher = LLEPE(**searcher_parameters)
|
||||||
|
est_enthalpy = searcher.fit()
|
||||||
|
searcher.update_xml(est_enthalpy)
|
||||||
|
searcher.parity_plot(print_r_squared=True)
|
||||||
|
|
||||||
|
The code should return something like this
|
||||||
|
|
||||||
|
.. figure:: ../_static/img/quick_start_output.png
|
||||||
38
docs/build/html/_sources/index.rst.txt
vendored
Normal file
38
docs/build/html/_sources/index.rst.txt
vendored
Normal file
@@ -0,0 +1,38 @@
|
|||||||
|
.. reeps documentation master file, created by Titus Quah
|
||||||
|
sphinx-quickstart on Tue Jun 9 10:13:23 2020.
|
||||||
|
You can adapt this file completely to your liking, but it should at least
|
||||||
|
contain the root `toctree` directive.
|
||||||
|
|
||||||
|
Welcome to llepe's docs! - the Liquid-Liquid Extraction Parameter Estimator
|
||||||
|
===========================================================================
|
||||||
|
LLEPE is a package for thermodynamic parameter estimation for liquid-liquid extraction modeling
|
||||||
|
|
||||||
|
LLEPE takes experimental data in a csv and system data in a xml.
|
||||||
|
|
||||||
|
The package then uses Cantera, another python package, to simulate equilibrium.
|
||||||
|
|
||||||
|
Error between predicted and experimental data is then minimized.
|
||||||
|
|
||||||
|
.. toctree::
|
||||||
|
:maxdepth: 2
|
||||||
|
:caption: User Guide
|
||||||
|
|
||||||
|
guide/install
|
||||||
|
guide/quickstart
|
||||||
|
|
||||||
|
.. toctree::
|
||||||
|
:maxdepth: 1
|
||||||
|
:caption: Searchers
|
||||||
|
|
||||||
|
modules/reeps
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Indices and tables
|
||||||
|
==================
|
||||||
|
|
||||||
|
* :ref:`genindex`
|
||||||
|
* :ref:`modindex`
|
||||||
|
* :ref:`search`
|
||||||
15
docs/build/html/_sources/modules/reeps.rst.txt
vendored
Normal file
15
docs/build/html/_sources/modules/reeps.rst.txt
vendored
Normal file
@@ -0,0 +1,15 @@
|
|||||||
|
.. _reeps:
|
||||||
|
|
||||||
|
.. automodule:: llepe
|
||||||
|
|
||||||
|
LLEPE
|
||||||
|
=====
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Parameters
|
||||||
|
----------
|
||||||
|
|
||||||
|
.. autoclass:: LLEPE
|
||||||
|
:members:
|
||||||
|
:inherited-members:
|
||||||
701
docs/build/html/_static/alabaster.css
vendored
Normal file
701
docs/build/html/_static/alabaster.css
vendored
Normal file
@@ -0,0 +1,701 @@
|
|||||||
|
@import url("basic.css");
|
||||||
|
|
||||||
|
/* -- page layout ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
body {
|
||||||
|
font-family: Georgia, serif;
|
||||||
|
font-size: 17px;
|
||||||
|
background-color: #fff;
|
||||||
|
color: #000;
|
||||||
|
margin: 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
div.document {
|
||||||
|
width: 940px;
|
||||||
|
margin: 30px auto 0 auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.documentwrapper {
|
||||||
|
float: left;
|
||||||
|
width: 100%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.bodywrapper {
|
||||||
|
margin: 0 0 0 220px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar {
|
||||||
|
width: 220px;
|
||||||
|
font-size: 14px;
|
||||||
|
line-height: 1.5;
|
||||||
|
}
|
||||||
|
|
||||||
|
hr {
|
||||||
|
border: 1px solid #B1B4B6;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body {
|
||||||
|
background-color: #fff;
|
||||||
|
color: #3E4349;
|
||||||
|
padding: 0 30px 0 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body > .section {
|
||||||
|
text-align: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.footer {
|
||||||
|
width: 940px;
|
||||||
|
margin: 20px auto 30px auto;
|
||||||
|
font-size: 14px;
|
||||||
|
color: #888;
|
||||||
|
text-align: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.footer a {
|
||||||
|
color: #888;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.caption {
|
||||||
|
font-family: inherit;
|
||||||
|
font-size: inherit;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
div.relations {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
div.sphinxsidebar a {
|
||||||
|
color: #444;
|
||||||
|
text-decoration: none;
|
||||||
|
border-bottom: 1px dotted #999;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar a:hover {
|
||||||
|
border-bottom: 1px solid #999;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper {
|
||||||
|
padding: 18px 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper p.logo {
|
||||||
|
padding: 0;
|
||||||
|
margin: -10px 0 0 0px;
|
||||||
|
text-align: center;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper h1.logo {
|
||||||
|
margin-top: -10px;
|
||||||
|
text-align: center;
|
||||||
|
margin-bottom: 5px;
|
||||||
|
text-align: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper h1.logo-name {
|
||||||
|
margin-top: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper p.blurb {
|
||||||
|
margin-top: 0;
|
||||||
|
font-style: normal;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h3,
|
||||||
|
div.sphinxsidebar h4 {
|
||||||
|
font-family: Georgia, serif;
|
||||||
|
color: #444;
|
||||||
|
font-size: 24px;
|
||||||
|
font-weight: normal;
|
||||||
|
margin: 0 0 5px 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h4 {
|
||||||
|
font-size: 20px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h3 a {
|
||||||
|
color: #444;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar p.logo a,
|
||||||
|
div.sphinxsidebar h3 a,
|
||||||
|
div.sphinxsidebar p.logo a:hover,
|
||||||
|
div.sphinxsidebar h3 a:hover {
|
||||||
|
border: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar p {
|
||||||
|
color: #555;
|
||||||
|
margin: 10px 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul {
|
||||||
|
margin: 10px 0;
|
||||||
|
padding: 0;
|
||||||
|
color: #000;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul li.toctree-l1 > a {
|
||||||
|
font-size: 120%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul li.toctree-l2 > a {
|
||||||
|
font-size: 110%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar input {
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
font-family: Georgia, serif;
|
||||||
|
font-size: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar hr {
|
||||||
|
border: none;
|
||||||
|
height: 1px;
|
||||||
|
color: #AAA;
|
||||||
|
background: #AAA;
|
||||||
|
|
||||||
|
text-align: left;
|
||||||
|
margin-left: 0;
|
||||||
|
width: 50%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar .badge {
|
||||||
|
border-bottom: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar .badge:hover {
|
||||||
|
border-bottom: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* To address an issue with donation coming after search */
|
||||||
|
div.sphinxsidebar h3.donation {
|
||||||
|
margin-top: 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- body styles ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
a {
|
||||||
|
color: #004B6B;
|
||||||
|
text-decoration: underline;
|
||||||
|
}
|
||||||
|
|
||||||
|
a:hover {
|
||||||
|
color: #6D4100;
|
||||||
|
text-decoration: underline;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body h1,
|
||||||
|
div.body h2,
|
||||||
|
div.body h3,
|
||||||
|
div.body h4,
|
||||||
|
div.body h5,
|
||||||
|
div.body h6 {
|
||||||
|
font-family: Georgia, serif;
|
||||||
|
font-weight: normal;
|
||||||
|
margin: 30px 0px 10px 0px;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body h1 { margin-top: 0; padding-top: 0; font-size: 240%; }
|
||||||
|
div.body h2 { font-size: 180%; }
|
||||||
|
div.body h3 { font-size: 150%; }
|
||||||
|
div.body h4 { font-size: 130%; }
|
||||||
|
div.body h5 { font-size: 100%; }
|
||||||
|
div.body h6 { font-size: 100%; }
|
||||||
|
|
||||||
|
a.headerlink {
|
||||||
|
color: #DDD;
|
||||||
|
padding: 0 4px;
|
||||||
|
text-decoration: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.headerlink:hover {
|
||||||
|
color: #444;
|
||||||
|
background: #EAEAEA;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body p, div.body dd, div.body li {
|
||||||
|
line-height: 1.4em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition {
|
||||||
|
margin: 20px 0px;
|
||||||
|
padding: 10px 30px;
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition tt.xref, div.admonition code.xref, div.admonition a tt {
|
||||||
|
background-color: #FBFBFB;
|
||||||
|
border-bottom: 1px solid #fafafa;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition p.admonition-title {
|
||||||
|
font-family: Georgia, serif;
|
||||||
|
font-weight: normal;
|
||||||
|
font-size: 24px;
|
||||||
|
margin: 0 0 10px 0;
|
||||||
|
padding: 0;
|
||||||
|
line-height: 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition p.last {
|
||||||
|
margin-bottom: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.highlight {
|
||||||
|
background-color: #fff;
|
||||||
|
}
|
||||||
|
|
||||||
|
dt:target, .highlight {
|
||||||
|
background: #FAF3E8;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.warning {
|
||||||
|
background-color: #FCC;
|
||||||
|
border: 1px solid #FAA;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.danger {
|
||||||
|
background-color: #FCC;
|
||||||
|
border: 1px solid #FAA;
|
||||||
|
-moz-box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
-webkit-box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.error {
|
||||||
|
background-color: #FCC;
|
||||||
|
border: 1px solid #FAA;
|
||||||
|
-moz-box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
-webkit-box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
box-shadow: 2px 2px 4px #D52C2C;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.caution {
|
||||||
|
background-color: #FCC;
|
||||||
|
border: 1px solid #FAA;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.attention {
|
||||||
|
background-color: #FCC;
|
||||||
|
border: 1px solid #FAA;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.important {
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.note {
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.tip {
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.hint {
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.seealso {
|
||||||
|
background-color: #EEE;
|
||||||
|
border: 1px solid #CCC;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.topic {
|
||||||
|
background-color: #EEE;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.admonition-title {
|
||||||
|
display: inline;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.admonition-title:after {
|
||||||
|
content: ":";
|
||||||
|
}
|
||||||
|
|
||||||
|
pre, tt, code {
|
||||||
|
font-family: 'Consolas', 'Menlo', 'DejaVu Sans Mono', 'Bitstream Vera Sans Mono', monospace;
|
||||||
|
font-size: 0.9em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.hll {
|
||||||
|
background-color: #FFC;
|
||||||
|
margin: 0 -12px;
|
||||||
|
padding: 0 12px;
|
||||||
|
display: block;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.screenshot {
|
||||||
|
}
|
||||||
|
|
||||||
|
tt.descname, tt.descclassname, code.descname, code.descclassname {
|
||||||
|
font-size: 0.95em;
|
||||||
|
}
|
||||||
|
|
||||||
|
tt.descname, code.descname {
|
||||||
|
padding-right: 0.08em;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.screenshot {
|
||||||
|
-moz-box-shadow: 2px 2px 4px #EEE;
|
||||||
|
-webkit-box-shadow: 2px 2px 4px #EEE;
|
||||||
|
box-shadow: 2px 2px 4px #EEE;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.docutils {
|
||||||
|
border: 1px solid #888;
|
||||||
|
-moz-box-shadow: 2px 2px 4px #EEE;
|
||||||
|
-webkit-box-shadow: 2px 2px 4px #EEE;
|
||||||
|
box-shadow: 2px 2px 4px #EEE;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.docutils td, table.docutils th {
|
||||||
|
border: 1px solid #888;
|
||||||
|
padding: 0.25em 0.7em;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.field-list, table.footnote {
|
||||||
|
border: none;
|
||||||
|
-moz-box-shadow: none;
|
||||||
|
-webkit-box-shadow: none;
|
||||||
|
box-shadow: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.footnote {
|
||||||
|
margin: 15px 0;
|
||||||
|
width: 100%;
|
||||||
|
border: 1px solid #EEE;
|
||||||
|
background: #FDFDFD;
|
||||||
|
font-size: 0.9em;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.footnote + table.footnote {
|
||||||
|
margin-top: -15px;
|
||||||
|
border-top: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.field-list th {
|
||||||
|
padding: 0 0.8em 0 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.field-list td {
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.field-list p {
|
||||||
|
margin-bottom: 0.8em;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Cloned from
|
||||||
|
* https://github.com/sphinx-doc/sphinx/commit/ef60dbfce09286b20b7385333d63a60321784e68
|
||||||
|
*/
|
||||||
|
.field-name {
|
||||||
|
-moz-hyphens: manual;
|
||||||
|
-ms-hyphens: manual;
|
||||||
|
-webkit-hyphens: manual;
|
||||||
|
hyphens: manual;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.footnote td.label {
|
||||||
|
width: .1px;
|
||||||
|
padding: 0.3em 0 0.3em 0.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.footnote td {
|
||||||
|
padding: 0.3em 0.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl {
|
||||||
|
margin: 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl dd {
|
||||||
|
margin-left: 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
blockquote {
|
||||||
|
margin: 0 0 0 30px;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul, ol {
|
||||||
|
/* Matches the 30px from the narrow-screen "li > ul" selector below */
|
||||||
|
margin: 10px 0 10px 30px;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
pre {
|
||||||
|
background: #EEE;
|
||||||
|
padding: 7px 30px;
|
||||||
|
margin: 15px 0px;
|
||||||
|
line-height: 1.3em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.viewcode-block:target {
|
||||||
|
background: #ffd;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl pre, blockquote pre, li pre {
|
||||||
|
margin-left: 0;
|
||||||
|
padding-left: 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
tt, code {
|
||||||
|
background-color: #ecf0f3;
|
||||||
|
color: #222;
|
||||||
|
/* padding: 1px 2px; */
|
||||||
|
}
|
||||||
|
|
||||||
|
tt.xref, code.xref, a tt {
|
||||||
|
background-color: #FBFBFB;
|
||||||
|
border-bottom: 1px solid #fff;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.reference {
|
||||||
|
text-decoration: none;
|
||||||
|
border-bottom: 1px dotted #004B6B;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Don't put an underline on images */
|
||||||
|
a.image-reference, a.image-reference:hover {
|
||||||
|
border-bottom: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.reference:hover {
|
||||||
|
border-bottom: 1px solid #6D4100;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.footnote-reference {
|
||||||
|
text-decoration: none;
|
||||||
|
font-size: 0.7em;
|
||||||
|
vertical-align: top;
|
||||||
|
border-bottom: 1px dotted #004B6B;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.footnote-reference:hover {
|
||||||
|
border-bottom: 1px solid #6D4100;
|
||||||
|
}
|
||||||
|
|
||||||
|
a:hover tt, a:hover code {
|
||||||
|
background: #EEE;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@media screen and (max-width: 870px) {
|
||||||
|
|
||||||
|
div.sphinxsidebar {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.document {
|
||||||
|
width: 100%;
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
div.documentwrapper {
|
||||||
|
margin-left: 0;
|
||||||
|
margin-top: 0;
|
||||||
|
margin-right: 0;
|
||||||
|
margin-bottom: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.bodywrapper {
|
||||||
|
margin-top: 0;
|
||||||
|
margin-right: 0;
|
||||||
|
margin-bottom: 0;
|
||||||
|
margin-left: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul {
|
||||||
|
margin-left: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
li > ul {
|
||||||
|
/* Matches the 30px from the "ul, ol" selector above */
|
||||||
|
margin-left: 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
.document {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.footer {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.bodywrapper {
|
||||||
|
margin: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
.footer {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.github {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@media screen and (max-width: 875px) {
|
||||||
|
|
||||||
|
body {
|
||||||
|
margin: 0;
|
||||||
|
padding: 20px 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.documentwrapper {
|
||||||
|
float: none;
|
||||||
|
background: #fff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar {
|
||||||
|
display: block;
|
||||||
|
float: none;
|
||||||
|
width: 102.5%;
|
||||||
|
margin: 50px -30px -20px -30px;
|
||||||
|
padding: 10px 20px;
|
||||||
|
background: #333;
|
||||||
|
color: #FFF;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h3, div.sphinxsidebar h4, div.sphinxsidebar p,
|
||||||
|
div.sphinxsidebar h3 a {
|
||||||
|
color: #fff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar a {
|
||||||
|
color: #AAA;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar p.logo {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.document {
|
||||||
|
width: 100%;
|
||||||
|
margin: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.footer {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.bodywrapper {
|
||||||
|
margin: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body {
|
||||||
|
min-height: 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
.rtd_doc_footer {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
.document {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.footer {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.footer {
|
||||||
|
width: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.github {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* misc. */
|
||||||
|
|
||||||
|
.revsys-inline {
|
||||||
|
display: none!important;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Make nested-list/multi-paragraph items look better in Releases changelog
|
||||||
|
* pages. Without this, docutils' magical list fuckery causes inconsistent
|
||||||
|
* formatting between different release sub-lists.
|
||||||
|
*/
|
||||||
|
div#changelog > div.section > ul > li > p:only-child {
|
||||||
|
margin-bottom: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Hide fugly table cell borders in ..bibliography:: directive output */
|
||||||
|
table.docutils.citation, table.docutils.citation td, table.docutils.citation th {
|
||||||
|
border: none;
|
||||||
|
/* Below needed in some edge cases; if not applied, bottom shadows appear */
|
||||||
|
-moz-box-shadow: none;
|
||||||
|
-webkit-box-shadow: none;
|
||||||
|
box-shadow: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* relbar */
|
||||||
|
|
||||||
|
.related {
|
||||||
|
line-height: 30px;
|
||||||
|
width: 100%;
|
||||||
|
font-size: 0.9rem;
|
||||||
|
}
|
||||||
|
|
||||||
|
.related.top {
|
||||||
|
border-bottom: 1px solid #EEE;
|
||||||
|
margin-bottom: 20px;
|
||||||
|
}
|
||||||
|
|
||||||
|
.related.bottom {
|
||||||
|
border-top: 1px solid #EEE;
|
||||||
|
}
|
||||||
|
|
||||||
|
.related ul {
|
||||||
|
padding: 0;
|
||||||
|
margin: 0;
|
||||||
|
list-style: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
.related li {
|
||||||
|
display: inline;
|
||||||
|
}
|
||||||
|
|
||||||
|
nav#rellinks {
|
||||||
|
float: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
nav#rellinks li+li:before {
|
||||||
|
content: "|";
|
||||||
|
}
|
||||||
|
|
||||||
|
nav#breadcrumbs li+li:before {
|
||||||
|
content: "\00BB";
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Hide certain items when printing */
|
||||||
|
@media print {
|
||||||
|
div.related {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
}
|
||||||
768
docs/build/html/_static/basic.css
vendored
Normal file
768
docs/build/html/_static/basic.css
vendored
Normal file
@@ -0,0 +1,768 @@
|
|||||||
|
/*
|
||||||
|
* basic.css
|
||||||
|
* ~~~~~~~~~
|
||||||
|
*
|
||||||
|
* Sphinx stylesheet -- basic theme.
|
||||||
|
*
|
||||||
|
* :copyright: Copyright 2007-2020 by the Sphinx team, see AUTHORS.
|
||||||
|
* :license: BSD, see LICENSE for details.
|
||||||
|
*
|
||||||
|
*/
|
||||||
|
|
||||||
|
/* -- main layout ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.clearer {
|
||||||
|
clear: both;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- relbar ---------------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.related {
|
||||||
|
width: 100%;
|
||||||
|
font-size: 90%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related h3 {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related ul {
|
||||||
|
margin: 0;
|
||||||
|
padding: 0 0 0 10px;
|
||||||
|
list-style: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related li {
|
||||||
|
display: inline;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related li.right {
|
||||||
|
float: right;
|
||||||
|
margin-right: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- sidebar --------------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.sphinxsidebarwrapper {
|
||||||
|
padding: 10px 5px 0 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar {
|
||||||
|
float: left;
|
||||||
|
width: 230px;
|
||||||
|
margin-left: -100%;
|
||||||
|
font-size: 90%;
|
||||||
|
word-wrap: break-word;
|
||||||
|
overflow-wrap : break-word;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul {
|
||||||
|
list-style: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul ul,
|
||||||
|
div.sphinxsidebar ul.want-points {
|
||||||
|
margin-left: 20px;
|
||||||
|
list-style: square;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul ul {
|
||||||
|
margin-top: 0;
|
||||||
|
margin-bottom: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar form {
|
||||||
|
margin-top: 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar input {
|
||||||
|
border: 1px solid #98dbcc;
|
||||||
|
font-family: sans-serif;
|
||||||
|
font-size: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar #searchbox form.search {
|
||||||
|
overflow: hidden;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar #searchbox input[type="text"] {
|
||||||
|
float: left;
|
||||||
|
width: 80%;
|
||||||
|
padding: 0.25em;
|
||||||
|
box-sizing: border-box;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar #searchbox input[type="submit"] {
|
||||||
|
float: left;
|
||||||
|
width: 20%;
|
||||||
|
border-left: none;
|
||||||
|
padding: 0.25em;
|
||||||
|
box-sizing: border-box;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
img {
|
||||||
|
border: 0;
|
||||||
|
max-width: 100%;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- search page ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
ul.search {
|
||||||
|
margin: 10px 0 0 20px;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul.search li {
|
||||||
|
padding: 5px 0 5px 20px;
|
||||||
|
background-image: url(file.png);
|
||||||
|
background-repeat: no-repeat;
|
||||||
|
background-position: 0 7px;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul.search li a {
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul.search li div.context {
|
||||||
|
color: #888;
|
||||||
|
margin: 2px 0 0 30px;
|
||||||
|
text-align: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
ul.keywordmatches li.goodmatch a {
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- index page ------------------------------------------------------------ */
|
||||||
|
|
||||||
|
table.contentstable {
|
||||||
|
width: 90%;
|
||||||
|
margin-left: auto;
|
||||||
|
margin-right: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.contentstable p.biglink {
|
||||||
|
line-height: 150%;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.biglink {
|
||||||
|
font-size: 1.3em;
|
||||||
|
}
|
||||||
|
|
||||||
|
span.linkdescr {
|
||||||
|
font-style: italic;
|
||||||
|
padding-top: 5px;
|
||||||
|
font-size: 90%;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- general index --------------------------------------------------------- */
|
||||||
|
|
||||||
|
table.indextable {
|
||||||
|
width: 100%;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.indextable td {
|
||||||
|
text-align: left;
|
||||||
|
vertical-align: top;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.indextable ul {
|
||||||
|
margin-top: 0;
|
||||||
|
margin-bottom: 0;
|
||||||
|
list-style-type: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.indextable > tbody > tr > td > ul {
|
||||||
|
padding-left: 0em;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.indextable tr.pcap {
|
||||||
|
height: 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.indextable tr.cap {
|
||||||
|
margin-top: 10px;
|
||||||
|
background-color: #f2f2f2;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.toggler {
|
||||||
|
margin-right: 3px;
|
||||||
|
margin-top: 3px;
|
||||||
|
cursor: pointer;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.modindex-jumpbox {
|
||||||
|
border-top: 1px solid #ddd;
|
||||||
|
border-bottom: 1px solid #ddd;
|
||||||
|
margin: 1em 0 1em 0;
|
||||||
|
padding: 0.4em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.genindex-jumpbox {
|
||||||
|
border-top: 1px solid #ddd;
|
||||||
|
border-bottom: 1px solid #ddd;
|
||||||
|
margin: 1em 0 1em 0;
|
||||||
|
padding: 0.4em;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- domain module index --------------------------------------------------- */
|
||||||
|
|
||||||
|
table.modindextable td {
|
||||||
|
padding: 2px;
|
||||||
|
border-collapse: collapse;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- general body styles --------------------------------------------------- */
|
||||||
|
|
||||||
|
div.body {
|
||||||
|
min-width: 450px;
|
||||||
|
max-width: 800px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body p, div.body dd, div.body li, div.body blockquote {
|
||||||
|
-moz-hyphens: auto;
|
||||||
|
-ms-hyphens: auto;
|
||||||
|
-webkit-hyphens: auto;
|
||||||
|
hyphens: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.headerlink {
|
||||||
|
visibility: hidden;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.brackets:before,
|
||||||
|
span.brackets > a:before{
|
||||||
|
content: "[";
|
||||||
|
}
|
||||||
|
|
||||||
|
a.brackets:after,
|
||||||
|
span.brackets > a:after {
|
||||||
|
content: "]";
|
||||||
|
}
|
||||||
|
|
||||||
|
h1:hover > a.headerlink,
|
||||||
|
h2:hover > a.headerlink,
|
||||||
|
h3:hover > a.headerlink,
|
||||||
|
h4:hover > a.headerlink,
|
||||||
|
h5:hover > a.headerlink,
|
||||||
|
h6:hover > a.headerlink,
|
||||||
|
dt:hover > a.headerlink,
|
||||||
|
caption:hover > a.headerlink,
|
||||||
|
p.caption:hover > a.headerlink,
|
||||||
|
div.code-block-caption:hover > a.headerlink {
|
||||||
|
visibility: visible;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body p.caption {
|
||||||
|
text-align: inherit;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body td {
|
||||||
|
text-align: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
.first {
|
||||||
|
margin-top: 0 !important;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.rubric {
|
||||||
|
margin-top: 30px;
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.align-left, .figure.align-left, object.align-left {
|
||||||
|
clear: left;
|
||||||
|
float: left;
|
||||||
|
margin-right: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.align-right, .figure.align-right, object.align-right {
|
||||||
|
clear: right;
|
||||||
|
float: right;
|
||||||
|
margin-left: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.align-center, .figure.align-center, object.align-center {
|
||||||
|
display: block;
|
||||||
|
margin-left: auto;
|
||||||
|
margin-right: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
img.align-default, .figure.align-default {
|
||||||
|
display: block;
|
||||||
|
margin-left: auto;
|
||||||
|
margin-right: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
.align-left {
|
||||||
|
text-align: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
.align-center {
|
||||||
|
text-align: center;
|
||||||
|
}
|
||||||
|
|
||||||
|
.align-default {
|
||||||
|
text-align: center;
|
||||||
|
}
|
||||||
|
|
||||||
|
.align-right {
|
||||||
|
text-align: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- sidebars -------------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.sidebar {
|
||||||
|
margin: 0 0 0.5em 1em;
|
||||||
|
border: 1px solid #ddb;
|
||||||
|
padding: 7px 7px 0 7px;
|
||||||
|
background-color: #ffe;
|
||||||
|
width: 40%;
|
||||||
|
float: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.sidebar-title {
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- topics ---------------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.topic {
|
||||||
|
border: 1px solid #ccc;
|
||||||
|
padding: 7px 7px 0 7px;
|
||||||
|
margin: 10px 0 10px 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.topic-title {
|
||||||
|
font-size: 1.1em;
|
||||||
|
font-weight: bold;
|
||||||
|
margin-top: 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- admonitions ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.admonition {
|
||||||
|
margin-top: 10px;
|
||||||
|
margin-bottom: 10px;
|
||||||
|
padding: 7px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition dt {
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition dl {
|
||||||
|
margin-bottom: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.admonition-title {
|
||||||
|
margin: 0px 10px 5px 0px;
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body p.centered {
|
||||||
|
text-align: center;
|
||||||
|
margin-top: 25px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- tables ---------------------------------------------------------------- */
|
||||||
|
|
||||||
|
table.docutils {
|
||||||
|
border: 0;
|
||||||
|
border-collapse: collapse;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.align-center {
|
||||||
|
margin-left: auto;
|
||||||
|
margin-right: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.align-default {
|
||||||
|
margin-left: auto;
|
||||||
|
margin-right: auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
table caption span.caption-number {
|
||||||
|
font-style: italic;
|
||||||
|
}
|
||||||
|
|
||||||
|
table caption span.caption-text {
|
||||||
|
}
|
||||||
|
|
||||||
|
table.docutils td, table.docutils th {
|
||||||
|
padding: 1px 8px 1px 5px;
|
||||||
|
border-top: 0;
|
||||||
|
border-left: 0;
|
||||||
|
border-right: 0;
|
||||||
|
border-bottom: 1px solid #aaa;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.footnote td, table.footnote th {
|
||||||
|
border: 0 !important;
|
||||||
|
}
|
||||||
|
|
||||||
|
th {
|
||||||
|
text-align: left;
|
||||||
|
padding-right: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.citation {
|
||||||
|
border-left: solid 1px gray;
|
||||||
|
margin-left: 1px;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.citation td {
|
||||||
|
border-bottom: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
th > p:first-child,
|
||||||
|
td > p:first-child {
|
||||||
|
margin-top: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
th > p:last-child,
|
||||||
|
td > p:last-child {
|
||||||
|
margin-bottom: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- figures --------------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.figure {
|
||||||
|
margin: 0.5em;
|
||||||
|
padding: 0.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.figure p.caption {
|
||||||
|
padding: 0.3em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.figure p.caption span.caption-number {
|
||||||
|
font-style: italic;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.figure p.caption span.caption-text {
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- field list styles ----------------------------------------------------- */
|
||||||
|
|
||||||
|
table.field-list td, table.field-list th {
|
||||||
|
border: 0 !important;
|
||||||
|
}
|
||||||
|
|
||||||
|
.field-list ul {
|
||||||
|
margin: 0;
|
||||||
|
padding-left: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.field-list p {
|
||||||
|
margin: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
.field-name {
|
||||||
|
-moz-hyphens: manual;
|
||||||
|
-ms-hyphens: manual;
|
||||||
|
-webkit-hyphens: manual;
|
||||||
|
hyphens: manual;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- hlist styles ---------------------------------------------------------- */
|
||||||
|
|
||||||
|
table.hlist td {
|
||||||
|
vertical-align: top;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* -- other body styles ----------------------------------------------------- */
|
||||||
|
|
||||||
|
ol.arabic {
|
||||||
|
list-style: decimal;
|
||||||
|
}
|
||||||
|
|
||||||
|
ol.loweralpha {
|
||||||
|
list-style: lower-alpha;
|
||||||
|
}
|
||||||
|
|
||||||
|
ol.upperalpha {
|
||||||
|
list-style: upper-alpha;
|
||||||
|
}
|
||||||
|
|
||||||
|
ol.lowerroman {
|
||||||
|
list-style: lower-roman;
|
||||||
|
}
|
||||||
|
|
||||||
|
ol.upperroman {
|
||||||
|
list-style: upper-roman;
|
||||||
|
}
|
||||||
|
|
||||||
|
li > p:first-child {
|
||||||
|
margin-top: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
li > p:last-child {
|
||||||
|
margin-bottom: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.footnote > dt,
|
||||||
|
dl.citation > dt {
|
||||||
|
float: left;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.footnote > dd,
|
||||||
|
dl.citation > dd {
|
||||||
|
margin-bottom: 0em;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.footnote > dd:after,
|
||||||
|
dl.citation > dd:after {
|
||||||
|
content: "";
|
||||||
|
clear: both;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.field-list {
|
||||||
|
display: grid;
|
||||||
|
grid-template-columns: fit-content(30%) auto;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.field-list > dt {
|
||||||
|
font-weight: bold;
|
||||||
|
word-break: break-word;
|
||||||
|
padding-left: 0.5em;
|
||||||
|
padding-right: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.field-list > dt:after {
|
||||||
|
content: ":";
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.field-list > dd {
|
||||||
|
padding-left: 0.5em;
|
||||||
|
margin-top: 0em;
|
||||||
|
margin-left: 0em;
|
||||||
|
margin-bottom: 0em;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl {
|
||||||
|
margin-bottom: 15px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dd > p:first-child {
|
||||||
|
margin-top: 0px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dd ul, dd table {
|
||||||
|
margin-bottom: 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dd {
|
||||||
|
margin-top: 3px;
|
||||||
|
margin-bottom: 10px;
|
||||||
|
margin-left: 30px;
|
||||||
|
}
|
||||||
|
|
||||||
|
dt:target, span.highlighted {
|
||||||
|
background-color: #fbe54e;
|
||||||
|
}
|
||||||
|
|
||||||
|
rect.highlighted {
|
||||||
|
fill: #fbe54e;
|
||||||
|
}
|
||||||
|
|
||||||
|
dl.glossary dt {
|
||||||
|
font-weight: bold;
|
||||||
|
font-size: 1.1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.optional {
|
||||||
|
font-size: 1.3em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.sig-paren {
|
||||||
|
font-size: larger;
|
||||||
|
}
|
||||||
|
|
||||||
|
.versionmodified {
|
||||||
|
font-style: italic;
|
||||||
|
}
|
||||||
|
|
||||||
|
.system-message {
|
||||||
|
background-color: #fda;
|
||||||
|
padding: 5px;
|
||||||
|
border: 3px solid red;
|
||||||
|
}
|
||||||
|
|
||||||
|
.footnote:target {
|
||||||
|
background-color: #ffa;
|
||||||
|
}
|
||||||
|
|
||||||
|
.line-block {
|
||||||
|
display: block;
|
||||||
|
margin-top: 1em;
|
||||||
|
margin-bottom: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.line-block .line-block {
|
||||||
|
margin-top: 0;
|
||||||
|
margin-bottom: 0;
|
||||||
|
margin-left: 1.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
.guilabel, .menuselection {
|
||||||
|
font-family: sans-serif;
|
||||||
|
}
|
||||||
|
|
||||||
|
.accelerator {
|
||||||
|
text-decoration: underline;
|
||||||
|
}
|
||||||
|
|
||||||
|
.classifier {
|
||||||
|
font-style: oblique;
|
||||||
|
}
|
||||||
|
|
||||||
|
.classifier:before {
|
||||||
|
font-style: normal;
|
||||||
|
margin: 0.5em;
|
||||||
|
content: ":";
|
||||||
|
}
|
||||||
|
|
||||||
|
abbr, acronym {
|
||||||
|
border-bottom: dotted 1px;
|
||||||
|
cursor: help;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- code displays --------------------------------------------------------- */
|
||||||
|
|
||||||
|
pre {
|
||||||
|
overflow: auto;
|
||||||
|
overflow-y: hidden; /* fixes display issues on Chrome browsers */
|
||||||
|
}
|
||||||
|
|
||||||
|
span.pre {
|
||||||
|
-moz-hyphens: none;
|
||||||
|
-ms-hyphens: none;
|
||||||
|
-webkit-hyphens: none;
|
||||||
|
hyphens: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
td.linenos pre {
|
||||||
|
padding: 5px 0px;
|
||||||
|
border: 0;
|
||||||
|
background-color: transparent;
|
||||||
|
color: #aaa;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.highlighttable {
|
||||||
|
margin-left: 0.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
table.highlighttable td {
|
||||||
|
padding: 0 0.5em 0 0.5em;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption {
|
||||||
|
padding: 2px 5px;
|
||||||
|
font-size: small;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption code {
|
||||||
|
background-color: transparent;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption + div > div.highlight > pre {
|
||||||
|
margin-top: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.doctest > div.highlight span.gp { /* gp: Generic.Prompt */
|
||||||
|
user-select: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption span.caption-number {
|
||||||
|
padding: 0.1em 0.3em;
|
||||||
|
font-style: italic;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption span.caption-text {
|
||||||
|
}
|
||||||
|
|
||||||
|
div.literal-block-wrapper {
|
||||||
|
padding: 1em 1em 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.literal-block-wrapper div.highlight {
|
||||||
|
margin: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
code.descname {
|
||||||
|
background-color: transparent;
|
||||||
|
font-weight: bold;
|
||||||
|
font-size: 1.2em;
|
||||||
|
}
|
||||||
|
|
||||||
|
code.descclassname {
|
||||||
|
background-color: transparent;
|
||||||
|
}
|
||||||
|
|
||||||
|
code.xref, a code {
|
||||||
|
background-color: transparent;
|
||||||
|
font-weight: bold;
|
||||||
|
}
|
||||||
|
|
||||||
|
h1 code, h2 code, h3 code, h4 code, h5 code, h6 code {
|
||||||
|
background-color: transparent;
|
||||||
|
}
|
||||||
|
|
||||||
|
.viewcode-link {
|
||||||
|
float: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
.viewcode-back {
|
||||||
|
float: right;
|
||||||
|
font-family: sans-serif;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.viewcode-block:target {
|
||||||
|
margin: -1px -10px;
|
||||||
|
padding: 0 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- math display ---------------------------------------------------------- */
|
||||||
|
|
||||||
|
img.math {
|
||||||
|
vertical-align: middle;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body div.math p {
|
||||||
|
text-align: center;
|
||||||
|
}
|
||||||
|
|
||||||
|
span.eqno {
|
||||||
|
float: right;
|
||||||
|
}
|
||||||
|
|
||||||
|
span.eqno a.headerlink {
|
||||||
|
position: relative;
|
||||||
|
left: 0px;
|
||||||
|
z-index: 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.math:hover a.headerlink {
|
||||||
|
visibility: visible;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* -- printout stylesheet --------------------------------------------------- */
|
||||||
|
|
||||||
|
@media print {
|
||||||
|
div.document,
|
||||||
|
div.documentwrapper,
|
||||||
|
div.bodywrapper {
|
||||||
|
margin: 0 !important;
|
||||||
|
width: 100%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar,
|
||||||
|
div.related,
|
||||||
|
div.footer,
|
||||||
|
#top-link {
|
||||||
|
display: none;
|
||||||
|
}
|
||||||
|
}
|
||||||
266
docs/build/html/_static/classic.css
vendored
Normal file
266
docs/build/html/_static/classic.css
vendored
Normal file
@@ -0,0 +1,266 @@
|
|||||||
|
/*
|
||||||
|
* classic.css_t
|
||||||
|
* ~~~~~~~~~~~~~
|
||||||
|
*
|
||||||
|
* Sphinx stylesheet -- classic theme.
|
||||||
|
*
|
||||||
|
* :copyright: Copyright 2007-2020 by the Sphinx team, see AUTHORS.
|
||||||
|
* :license: BSD, see LICENSE for details.
|
||||||
|
*
|
||||||
|
*/
|
||||||
|
|
||||||
|
@import url("basic.css");
|
||||||
|
|
||||||
|
/* -- page layout ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
html {
|
||||||
|
/* CSS hack for macOS's scrollbar (see #1125) */
|
||||||
|
background-color: #FFFFFF;
|
||||||
|
}
|
||||||
|
|
||||||
|
body {
|
||||||
|
font-family: sans-serif;
|
||||||
|
font-size: 100%;
|
||||||
|
background-color: #11303d;
|
||||||
|
color: #000;
|
||||||
|
margin: 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.document {
|
||||||
|
background-color: #1c4e63;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.documentwrapper {
|
||||||
|
float: left;
|
||||||
|
width: 100%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.bodywrapper {
|
||||||
|
margin: 0 0 0 230px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body {
|
||||||
|
background-color: #ffffff;
|
||||||
|
color: #000000;
|
||||||
|
padding: 0 20px 30px 20px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.footer {
|
||||||
|
color: #ffffff;
|
||||||
|
width: 100%;
|
||||||
|
padding: 9px 0 9px 0;
|
||||||
|
text-align: center;
|
||||||
|
font-size: 75%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.footer a {
|
||||||
|
color: #ffffff;
|
||||||
|
text-decoration: underline;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related {
|
||||||
|
background-color: #133f52;
|
||||||
|
line-height: 30px;
|
||||||
|
color: #ffffff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.related a {
|
||||||
|
color: #ffffff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar {
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h3 {
|
||||||
|
font-family: 'Trebuchet MS', sans-serif;
|
||||||
|
color: #ffffff;
|
||||||
|
font-size: 1.4em;
|
||||||
|
font-weight: normal;
|
||||||
|
margin: 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h3 a {
|
||||||
|
color: #ffffff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar h4 {
|
||||||
|
font-family: 'Trebuchet MS', sans-serif;
|
||||||
|
color: #ffffff;
|
||||||
|
font-size: 1.3em;
|
||||||
|
font-weight: normal;
|
||||||
|
margin: 5px 0 0 0;
|
||||||
|
padding: 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar p {
|
||||||
|
color: #ffffff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar p.topless {
|
||||||
|
margin: 5px 10px 10px 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar ul {
|
||||||
|
margin: 10px;
|
||||||
|
padding: 0;
|
||||||
|
color: #ffffff;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar a {
|
||||||
|
color: #98dbcc;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.sphinxsidebar input {
|
||||||
|
border: 1px solid #98dbcc;
|
||||||
|
font-family: sans-serif;
|
||||||
|
font-size: 1em;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
/* -- hyperlink styles ------------------------------------------------------ */
|
||||||
|
|
||||||
|
a {
|
||||||
|
color: #355f7c;
|
||||||
|
text-decoration: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
a:visited {
|
||||||
|
color: #355f7c;
|
||||||
|
text-decoration: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
a:hover {
|
||||||
|
text-decoration: underline;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
/* -- body styles ----------------------------------------------------------- */
|
||||||
|
|
||||||
|
div.body h1,
|
||||||
|
div.body h2,
|
||||||
|
div.body h3,
|
||||||
|
div.body h4,
|
||||||
|
div.body h5,
|
||||||
|
div.body h6 {
|
||||||
|
font-family: 'Trebuchet MS', sans-serif;
|
||||||
|
background-color: #f2f2f2;
|
||||||
|
font-weight: normal;
|
||||||
|
color: #20435c;
|
||||||
|
border-bottom: 1px solid #ccc;
|
||||||
|
margin: 20px -20px 10px -20px;
|
||||||
|
padding: 3px 0 3px 10px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body h1 { margin-top: 0; font-size: 200%; }
|
||||||
|
div.body h2 { font-size: 160%; }
|
||||||
|
div.body h3 { font-size: 140%; }
|
||||||
|
div.body h4 { font-size: 120%; }
|
||||||
|
div.body h5 { font-size: 110%; }
|
||||||
|
div.body h6 { font-size: 100%; }
|
||||||
|
|
||||||
|
a.headerlink {
|
||||||
|
color: #c60f0f;
|
||||||
|
font-size: 0.8em;
|
||||||
|
padding: 0 4px 0 4px;
|
||||||
|
text-decoration: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.headerlink:hover {
|
||||||
|
background-color: #c60f0f;
|
||||||
|
color: white;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.body p, div.body dd, div.body li, div.body blockquote {
|
||||||
|
text-align: justify;
|
||||||
|
line-height: 130%;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition p.admonition-title + p {
|
||||||
|
display: inline;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition p {
|
||||||
|
margin-bottom: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition pre {
|
||||||
|
margin-bottom: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.admonition ul, div.admonition ol {
|
||||||
|
margin-bottom: 5px;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.note {
|
||||||
|
background-color: #eee;
|
||||||
|
border: 1px solid #ccc;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.seealso {
|
||||||
|
background-color: #ffc;
|
||||||
|
border: 1px solid #ff6;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.topic {
|
||||||
|
background-color: #eee;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.warning {
|
||||||
|
background-color: #ffe4e4;
|
||||||
|
border: 1px solid #f66;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.admonition-title {
|
||||||
|
display: inline;
|
||||||
|
}
|
||||||
|
|
||||||
|
p.admonition-title:after {
|
||||||
|
content: ":";
|
||||||
|
}
|
||||||
|
|
||||||
|
pre {
|
||||||
|
padding: 5px;
|
||||||
|
background-color: #eeffcc;
|
||||||
|
color: #333333;
|
||||||
|
line-height: 120%;
|
||||||
|
border: 1px solid #ac9;
|
||||||
|
border-left: none;
|
||||||
|
border-right: none;
|
||||||
|
}
|
||||||
|
|
||||||
|
code {
|
||||||
|
background-color: #ecf0f3;
|
||||||
|
padding: 0 1px 0 1px;
|
||||||
|
font-size: 0.95em;
|
||||||
|
}
|
||||||
|
|
||||||
|
th, dl.field-list > dt {
|
||||||
|
background-color: #ede;
|
||||||
|
}
|
||||||
|
|
||||||
|
.warning code {
|
||||||
|
background: #efc2c2;
|
||||||
|
}
|
||||||
|
|
||||||
|
.note code {
|
||||||
|
background: #d6d6d6;
|
||||||
|
}
|
||||||
|
|
||||||
|
.viewcode-back {
|
||||||
|
font-family: sans-serif;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.viewcode-block:target {
|
||||||
|
background-color: #f4debf;
|
||||||
|
border-top: 1px solid #ac9;
|
||||||
|
border-bottom: 1px solid #ac9;
|
||||||
|
}
|
||||||
|
|
||||||
|
div.code-block-caption {
|
||||||
|
color: #efefef;
|
||||||
|
background-color: #1c4e63;
|
||||||
|
}
|
||||||
1
docs/build/html/_static/css/badge_only.css
vendored
Normal file
1
docs/build/html/_static/css/badge_only.css
vendored
Normal file
@@ -0,0 +1 @@
|
|||||||
|
.fa:before{-webkit-font-smoothing:antialiased}.clearfix{*zoom:1}.clearfix:before,.clearfix:after{display:table;content:""}.clearfix:after{clear:both}@font-face{font-family:FontAwesome;font-weight:normal;font-style:normal;src:url("../fonts/fontawesome-webfont.eot");src:url("../fonts/fontawesome-webfont.eot?#iefix") format("embedded-opentype"),url("../fonts/fontawesome-webfont.woff") format("woff"),url("../fonts/fontawesome-webfont.ttf") format("truetype"),url("../fonts/fontawesome-webfont.svg#FontAwesome") format("svg")}.fa:before{display:inline-block;font-family:FontAwesome;font-style:normal;font-weight:normal;line-height:1;text-decoration:inherit}a .fa{display:inline-block;text-decoration:inherit}li .fa{display:inline-block}li .fa-large:before,li .fa-large:before{width:1.875em}ul.fas{list-style-type:none;margin-left:2em;text-indent:-0.8em}ul.fas li .fa{width:.8em}ul.fas li .fa-large:before,ul.fas li .fa-large:before{vertical-align:baseline}.fa-book:before{content:""}.icon-book:before{content:""}.fa-caret-down:before{content:""}.icon-caret-down:before{content:""}.fa-caret-up:before{content:""}.icon-caret-up:before{content:""}.fa-caret-left:before{content:""}.icon-caret-left:before{content:""}.fa-caret-right:before{content:""}.icon-caret-right:before{content:""}.rst-versions{position:fixed;bottom:0;left:0;width:300px;color:#fcfcfc;background:#1f1d1d;font-family:"Lato","proxima-nova","Helvetica Neue",Arial,sans-serif;z-index:400}.rst-versions a{color:#2980B9;text-decoration:none}.rst-versions .rst-badge-small{display:none}.rst-versions .rst-current-version{padding:12px;background-color:#272525;display:block;text-align:right;font-size:90%;cursor:pointer;color:#27AE60;*zoom:1}.rst-versions .rst-current-version:before,.rst-versions .rst-current-version:after{display:table;content:""}.rst-versions .rst-current-version:after{clear:both}.rst-versions .rst-current-version .fa{color:#fcfcfc}.rst-versions .rst-current-version .fa-book{float:left}.rst-versions .rst-current-version .icon-book{float:left}.rst-versions .rst-current-version.rst-out-of-date{background-color:#E74C3C;color:#fff}.rst-versions .rst-current-version.rst-active-old-version{background-color:#F1C40F;color:#000}.rst-versions.shift-up{height:auto;max-height:100%;overflow-y:scroll}.rst-versions.shift-up .rst-other-versions{display:block}.rst-versions .rst-other-versions{font-size:90%;padding:12px;color:gray;display:none}.rst-versions .rst-other-versions hr{display:block;height:1px;border:0;margin:20px 0;padding:0;border-top:solid 1px #413d3d}.rst-versions .rst-other-versions dd{display:inline-block;margin:0}.rst-versions .rst-other-versions dd a{display:inline-block;padding:6px;color:#fcfcfc}.rst-versions.rst-badge{width:auto;bottom:20px;right:20px;left:auto;border:none;max-width:300px;max-height:90%}.rst-versions.rst-badge .icon-book{float:none}.rst-versions.rst-badge .fa-book{float:none}.rst-versions.rst-badge.shift-up .rst-current-version{text-align:right}.rst-versions.rst-badge.shift-up .rst-current-version .fa-book{float:left}.rst-versions.rst-badge.shift-up .rst-current-version .icon-book{float:left}.rst-versions.rst-badge .rst-current-version{width:auto;height:30px;line-height:30px;padding:0 6px;display:block;text-align:center}@media screen and (max-width: 768px){.rst-versions{width:85%;display:none}.rst-versions.shift{display:block}}
|
||||||
52
docs/build/html/_static/css/baselines_theme.css
vendored
Normal file
52
docs/build/html/_static/css/baselines_theme.css
vendored
Normal file
@@ -0,0 +1,52 @@
|
|||||||
|
/* Main colors from https://color.adobe.com/fr/Copy-of-NOUEBO-Original-color-theme-11116609 */
|
||||||
|
:root{
|
||||||
|
--main-bg-color: #324D5C;
|
||||||
|
--link-color: #14B278;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Header fonts y */
|
||||||
|
h1, h2, .rst-content .toctree-wrapper p.caption, h3, h4, h5, h6, legend, p.caption {
|
||||||
|
font-family: "Lato","proxima-nova","Helvetica Neue",Arial,sans-serif;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* Docs background */
|
||||||
|
.wy-side-nav-search{
|
||||||
|
background-color: var(--main-bg-color);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Mobile version */
|
||||||
|
.wy-nav-top{
|
||||||
|
background-color: var(--main-bg-color);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Change link colors (except for the menu) */
|
||||||
|
a {
|
||||||
|
color: var(--link-color);
|
||||||
|
}
|
||||||
|
|
||||||
|
a:hover {
|
||||||
|
color: #4F778F;
|
||||||
|
}
|
||||||
|
|
||||||
|
.wy-menu a {
|
||||||
|
color: #b3b3b3;
|
||||||
|
}
|
||||||
|
|
||||||
|
.wy-menu a:hover {
|
||||||
|
color: #b3b3b3;
|
||||||
|
}
|
||||||
|
|
||||||
|
a.icon.icon-home {
|
||||||
|
color: #b3b3b3;
|
||||||
|
}
|
||||||
|
|
||||||
|
.version{
|
||||||
|
color: var(--link-color) !important;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/* Make code blocks have a background */
|
||||||
|
.codeblock,pre.literal-block,.rst-content .literal-block,.rst-content pre.literal-block,div[class^='highlight'] {
|
||||||
|
background: #f8f8f8;;
|
||||||
|
}
|
||||||
6
docs/build/html/_static/css/theme.css
vendored
Normal file
6
docs/build/html/_static/css/theme.css
vendored
Normal file
File diff suppressed because one or more lines are too long
1
docs/build/html/_static/custom.css
vendored
Normal file
1
docs/build/html/_static/custom.css
vendored
Normal file
@@ -0,0 +1 @@
|
|||||||
|
/* This file intentionally left blank. */
|
||||||
1
docs/build/html/_static/default.css
vendored
Normal file
1
docs/build/html/_static/default.css
vendored
Normal file
@@ -0,0 +1 @@
|
|||||||
|
@import url("classic.css");
|
||||||
315
docs/build/html/_static/doctools.js
vendored
Normal file
315
docs/build/html/_static/doctools.js
vendored
Normal file
@@ -0,0 +1,315 @@
|
|||||||
|
/*
|
||||||
|
* doctools.js
|
||||||
|
* ~~~~~~~~~~~
|
||||||
|
*
|
||||||
|
* Sphinx JavaScript utilities for all documentation.
|
||||||
|
*
|
||||||
|
* :copyright: Copyright 2007-2020 by the Sphinx team, see AUTHORS.
|
||||||
|
* :license: BSD, see LICENSE for details.
|
||||||
|
*
|
||||||
|
*/
|
||||||
|
|
||||||
|
/**
|
||||||
|
* select a different prefix for underscore
|
||||||
|
*/
|
||||||
|
$u = _.noConflict();
|
||||||
|
|
||||||
|
/**
|
||||||
|
* make the code below compatible with browsers without
|
||||||
|
* an installed firebug like debugger
|
||||||
|
if (!window.console || !console.firebug) {
|
||||||
|
var names = ["log", "debug", "info", "warn", "error", "assert", "dir",
|
||||||
|
"dirxml", "group", "groupEnd", "time", "timeEnd", "count", "trace",
|
||||||
|
"profile", "profileEnd"];
|
||||||
|
window.console = {};
|
||||||
|
for (var i = 0; i < names.length; ++i)
|
||||||
|
window.console[names[i]] = function() {};
|
||||||
|
}
|
||||||
|
*/
|
||||||
|
|
||||||
|
/**
|
||||||
|
* small helper function to urldecode strings
|
||||||
|
*/
|
||||||
|
jQuery.urldecode = function(x) {
|
||||||
|
return decodeURIComponent(x).replace(/\+/g, ' ');
|
||||||
|
};
|
||||||
|
|
||||||
|
/**
|
||||||
|
* small helper function to urlencode strings
|
||||||
|
*/
|
||||||
|
jQuery.urlencode = encodeURIComponent;
|
||||||
|
|
||||||
|
/**
|
||||||
|
* This function returns the parsed url parameters of the
|
||||||
|
* current request. Multiple values per key are supported,
|
||||||
|
* it will always return arrays of strings for the value parts.
|
||||||
|
*/
|
||||||
|
jQuery.getQueryParameters = function(s) {
|
||||||
|
if (typeof s === 'undefined')
|
||||||
|
s = document.location.search;
|
||||||
|
var parts = s.substr(s.indexOf('?') + 1).split('&');
|
||||||
|
var result = {};
|
||||||
|
for (var i = 0; i < parts.length; i++) {
|
||||||
|
var tmp = parts[i].split('=', 2);
|
||||||
|
var key = jQuery.urldecode(tmp[0]);
|
||||||
|
var value = jQuery.urldecode(tmp[1]);
|
||||||
|
if (key in result)
|
||||||
|
result[key].push(value);
|
||||||
|
else
|
||||||
|
result[key] = [value];
|
||||||
|
}
|
||||||
|
return result;
|
||||||
|
};
|
||||||
|
|
||||||
|
/**
|
||||||
|
* highlight a given string on a jquery object by wrapping it in
|
||||||
|
* span elements with the given class name.
|
||||||
|
*/
|
||||||
|
jQuery.fn.highlightText = function(text, className) {
|
||||||
|
function highlight(node, addItems) {
|
||||||
|
if (node.nodeType === 3) {
|
||||||
|
var val = node.nodeValue;
|
||||||
|
var pos = val.toLowerCase().indexOf(text);
|
||||||
|
if (pos >= 0 &&
|
||||||
|
!jQuery(node.parentNode).hasClass(className) &&
|
||||||
|
!jQuery(node.parentNode).hasClass("nohighlight")) {
|
||||||
|
var span;
|
||||||
|
var isInSVG = jQuery(node).closest("body, svg, foreignObject").is("svg");
|
||||||
|
if (isInSVG) {
|
||||||
|
span = document.createElementNS("http://www.w3.org/2000/svg", "tspan");
|
||||||
|
} else {
|
||||||
|
span = document.createElement("span");
|
||||||
|
span.className = className;
|
||||||
|
}
|
||||||
|
span.appendChild(document.createTextNode(val.substr(pos, text.length)));
|
||||||
|
node.parentNode.insertBefore(span, node.parentNode.insertBefore(
|
||||||
|
document.createTextNode(val.substr(pos + text.length)),
|
||||||
|
node.nextSibling));
|
||||||
|
node.nodeValue = val.substr(0, pos);
|
||||||
|
if (isInSVG) {
|
||||||
|
var rect = document.createElementNS("http://www.w3.org/2000/svg", "rect");
|
||||||
|
var bbox = node.parentElement.getBBox();
|
||||||
|
rect.x.baseVal.value = bbox.x;
|
||||||
|
rect.y.baseVal.value = bbox.y;
|
||||||
|
rect.width.baseVal.value = bbox.width;
|
||||||
|
rect.height.baseVal.value = bbox.height;
|
||||||
|
rect.setAttribute('class', className);
|
||||||
|
addItems.push({
|
||||||
|
"parent": node.parentNode,
|
||||||
|
"target": rect});
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
else if (!jQuery(node).is("button, select, textarea")) {
|
||||||
|
jQuery.each(node.childNodes, function() {
|
||||||
|
highlight(this, addItems);
|
||||||
|
});
|
||||||
|
}
|
||||||
|
}
|
||||||
|
var addItems = [];
|
||||||
|
var result = this.each(function() {
|
||||||
|
highlight(this, addItems);
|
||||||
|
});
|
||||||
|
for (var i = 0; i < addItems.length; ++i) {
|
||||||
|
jQuery(addItems[i].parent).before(addItems[i].target);
|
||||||
|
}
|
||||||
|
return result;
|
||||||
|
};
|
||||||
|
|
||||||
|
/*
|
||||||
|
* backward compatibility for jQuery.browser
|
||||||
|
* This will be supported until firefox bug is fixed.
|
||||||
|
*/
|
||||||
|
if (!jQuery.browser) {
|
||||||
|
jQuery.uaMatch = function(ua) {
|
||||||
|
ua = ua.toLowerCase();
|
||||||
|
|
||||||
|
var match = /(chrome)[ \/]([\w.]+)/.exec(ua) ||
|
||||||
|
/(webkit)[ \/]([\w.]+)/.exec(ua) ||
|
||||||
|
/(opera)(?:.*version|)[ \/]([\w.]+)/.exec(ua) ||
|
||||||
|
/(msie) ([\w.]+)/.exec(ua) ||
|
||||||
|
ua.indexOf("compatible") < 0 && /(mozilla)(?:.*? rv:([\w.]+)|)/.exec(ua) ||
|
||||||
|
[];
|
||||||
|
|
||||||
|
return {
|
||||||
|
browser: match[ 1 ] || "",
|
||||||
|
version: match[ 2 ] || "0"
|
||||||
|
};
|
||||||
|
};
|
||||||
|
jQuery.browser = {};
|
||||||
|
jQuery.browser[jQuery.uaMatch(navigator.userAgent).browser] = true;
|
||||||
|
}
|
||||||
|
|
||||||
|
/**
|
||||||
|
* Small JavaScript module for the documentation.
|
||||||
|
*/
|
||||||
|
var Documentation = {
|
||||||
|
|
||||||
|
init : function() {
|
||||||
|
this.fixFirefoxAnchorBug();
|
||||||
|
this.highlightSearchWords();
|
||||||
|
this.initIndexTable();
|
||||||
|
if (DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS) {
|
||||||
|
this.initOnKeyListeners();
|
||||||
|
}
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* i18n support
|
||||||
|
*/
|
||||||
|
TRANSLATIONS : {},
|
||||||
|
PLURAL_EXPR : function(n) { return n === 1 ? 0 : 1; },
|
||||||
|
LOCALE : 'unknown',
|
||||||
|
|
||||||
|
// gettext and ngettext don't access this so that the functions
|
||||||
|
// can safely bound to a different name (_ = Documentation.gettext)
|
||||||
|
gettext : function(string) {
|
||||||
|
var translated = Documentation.TRANSLATIONS[string];
|
||||||
|
if (typeof translated === 'undefined')
|
||||||
|
return string;
|
||||||
|
return (typeof translated === 'string') ? translated : translated[0];
|
||||||
|
},
|
||||||
|
|
||||||
|
ngettext : function(singular, plural, n) {
|
||||||
|
var translated = Documentation.TRANSLATIONS[singular];
|
||||||
|
if (typeof translated === 'undefined')
|
||||||
|
return (n == 1) ? singular : plural;
|
||||||
|
return translated[Documentation.PLURALEXPR(n)];
|
||||||
|
},
|
||||||
|
|
||||||
|
addTranslations : function(catalog) {
|
||||||
|
for (var key in catalog.messages)
|
||||||
|
this.TRANSLATIONS[key] = catalog.messages[key];
|
||||||
|
this.PLURAL_EXPR = new Function('n', 'return +(' + catalog.plural_expr + ')');
|
||||||
|
this.LOCALE = catalog.locale;
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* add context elements like header anchor links
|
||||||
|
*/
|
||||||
|
addContextElements : function() {
|
||||||
|
$('div[id] > :header:first').each(function() {
|
||||||
|
$('<a class="headerlink">\u00B6</a>').
|
||||||
|
attr('href', '#' + this.id).
|
||||||
|
attr('title', _('Permalink to this headline')).
|
||||||
|
appendTo(this);
|
||||||
|
});
|
||||||
|
$('dt[id]').each(function() {
|
||||||
|
$('<a class="headerlink">\u00B6</a>').
|
||||||
|
attr('href', '#' + this.id).
|
||||||
|
attr('title', _('Permalink to this definition')).
|
||||||
|
appendTo(this);
|
||||||
|
});
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* workaround a firefox stupidity
|
||||||
|
* see: https://bugzilla.mozilla.org/show_bug.cgi?id=645075
|
||||||
|
*/
|
||||||
|
fixFirefoxAnchorBug : function() {
|
||||||
|
if (document.location.hash && $.browser.mozilla)
|
||||||
|
window.setTimeout(function() {
|
||||||
|
document.location.href += '';
|
||||||
|
}, 10);
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* highlight the search words provided in the url in the text
|
||||||
|
*/
|
||||||
|
highlightSearchWords : function() {
|
||||||
|
var params = $.getQueryParameters();
|
||||||
|
var terms = (params.highlight) ? params.highlight[0].split(/\s+/) : [];
|
||||||
|
if (terms.length) {
|
||||||
|
var body = $('div.body');
|
||||||
|
if (!body.length) {
|
||||||
|
body = $('body');
|
||||||
|
}
|
||||||
|
window.setTimeout(function() {
|
||||||
|
$.each(terms, function() {
|
||||||
|
body.highlightText(this.toLowerCase(), 'highlighted');
|
||||||
|
});
|
||||||
|
}, 10);
|
||||||
|
$('<p class="highlight-link"><a href="javascript:Documentation.' +
|
||||||
|
'hideSearchWords()">' + _('Hide Search Matches') + '</a></p>')
|
||||||
|
.appendTo($('#searchbox'));
|
||||||
|
}
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* init the domain index toggle buttons
|
||||||
|
*/
|
||||||
|
initIndexTable : function() {
|
||||||
|
var togglers = $('img.toggler').click(function() {
|
||||||
|
var src = $(this).attr('src');
|
||||||
|
var idnum = $(this).attr('id').substr(7);
|
||||||
|
$('tr.cg-' + idnum).toggle();
|
||||||
|
if (src.substr(-9) === 'minus.png')
|
||||||
|
$(this).attr('src', src.substr(0, src.length-9) + 'plus.png');
|
||||||
|
else
|
||||||
|
$(this).attr('src', src.substr(0, src.length-8) + 'minus.png');
|
||||||
|
}).css('display', '');
|
||||||
|
if (DOCUMENTATION_OPTIONS.COLLAPSE_INDEX) {
|
||||||
|
togglers.click();
|
||||||
|
}
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* helper function to hide the search marks again
|
||||||
|
*/
|
||||||
|
hideSearchWords : function() {
|
||||||
|
$('#searchbox .highlight-link').fadeOut(300);
|
||||||
|
$('span.highlighted').removeClass('highlighted');
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* make the url absolute
|
||||||
|
*/
|
||||||
|
makeURL : function(relativeURL) {
|
||||||
|
return DOCUMENTATION_OPTIONS.URL_ROOT + '/' + relativeURL;
|
||||||
|
},
|
||||||
|
|
||||||
|
/**
|
||||||
|
* get the current relative url
|
||||||
|
*/
|
||||||
|
getCurrentURL : function() {
|
||||||
|
var path = document.location.pathname;
|
||||||
|
var parts = path.split(/\//);
|
||||||
|
$.each(DOCUMENTATION_OPTIONS.URL_ROOT.split(/\//), function() {
|
||||||
|
if (this === '..')
|
||||||
|
parts.pop();
|
||||||
|
});
|
||||||
|
var url = parts.join('/');
|
||||||
|
return path.substring(url.lastIndexOf('/') + 1, path.length - 1);
|
||||||
|
},
|
||||||
|
|
||||||
|
initOnKeyListeners: function() {
|
||||||
|
$(document).keydown(function(event) {
|
||||||
|
var activeElementType = document.activeElement.tagName;
|
||||||
|
// don't navigate when in search box or textarea
|
||||||
|
if (activeElementType !== 'TEXTAREA' && activeElementType !== 'INPUT' && activeElementType !== 'SELECT'
|
||||||
|
&& !event.altKey && !event.ctrlKey && !event.metaKey && !event.shiftKey) {
|
||||||
|
switch (event.keyCode) {
|
||||||
|
case 37: // left
|
||||||
|
var prevHref = $('link[rel="prev"]').prop('href');
|
||||||
|
if (prevHref) {
|
||||||
|
window.location.href = prevHref;
|
||||||
|
return false;
|
||||||
|
}
|
||||||
|
case 39: // right
|
||||||
|
var nextHref = $('link[rel="next"]').prop('href');
|
||||||
|
if (nextHref) {
|
||||||
|
window.location.href = nextHref;
|
||||||
|
return false;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
});
|
||||||
|
}
|
||||||
|
};
|
||||||
|
|
||||||
|
// quick alias for translations
|
||||||
|
_ = Documentation.gettext;
|
||||||
|
|
||||||
|
$(document).ready(function() {
|
||||||
|
Documentation.init();
|
||||||
|
});
|
||||||
12
docs/build/html/_static/documentation_options.js
vendored
Normal file
12
docs/build/html/_static/documentation_options.js
vendored
Normal file
@@ -0,0 +1,12 @@
|
|||||||
|
var DOCUMENTATION_OPTIONS = {
|
||||||
|
URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
|
||||||
|
VERSION: '1.0.0',
|
||||||
|
LANGUAGE: 'python',
|
||||||
|
COLLAPSE_INDEX: false,
|
||||||
|
BUILDER: 'html',
|
||||||
|
FILE_SUFFIX: '.html',
|
||||||
|
LINK_SUFFIX: '.html',
|
||||||
|
HAS_SOURCE: true,
|
||||||
|
SOURCELINK_SUFFIX: '.txt',
|
||||||
|
NAVIGATION_WITH_KEYS: false
|
||||||
|
};
|
||||||
BIN
docs/build/html/_static/file.png
vendored
Normal file
BIN
docs/build/html/_static/file.png
vendored
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 286 B |
BIN
docs/build/html/_static/fonts/Inconsolata-Bold.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Inconsolata-Bold.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Inconsolata-Regular.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Inconsolata-Regular.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Inconsolata.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Inconsolata.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato-Bold.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato-Bold.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato-Regular.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato-Regular.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato/lato-bold.eot
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato/lato-bold.eot
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato/lato-bold.ttf
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato/lato-bold.ttf
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato/lato-bold.woff
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato/lato-bold.woff
vendored
Normal file
Binary file not shown.
BIN
docs/build/html/_static/fonts/Lato/lato-bold.woff2
vendored
Normal file
BIN
docs/build/html/_static/fonts/Lato/lato-bold.woff2
vendored
Normal file
Binary file not shown.
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user