mirror of https://github.com/ANL-CEEESA/LLEPE
titusquah
5 years ago
committed by
GitHub
commit
b833703875
@ -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>
|
||||
@ -0,0 +1,6 @@
|
||||
<component name="InspectionProjectProfileManager">
|
||||
<settings>
|
||||
<option name="USE_PROJECT_PROFILE" value="false" />
|
||||
<version value="1.0" />
|
||||
</settings>
|
||||
</component>
|
||||
@ -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>
|
||||
@ -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)
|
||||
```
|
||||
|
||||
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
@ -0,0 +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}}
|
||||
File diff suppressed because one or more lines are too long
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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>
|
||||
@ -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
|
||||
}
|
||||
File diff suppressed because one or more lines are too long
File diff suppressed because one or more lines are too long
File diff suppressed because one or more lines are too long
File diff suppressed because one or more lines are too long
@ -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]
|
||||
@ -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)
|
||||
@ -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')
|
||||
@ -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])
|
||||
|
After Width: | Height: | Size: 18 KiB |
|
After Width: | Height: | Size: 31 KiB |
|
After Width: | Height: | Size: 27 KiB |
|
After Width: | Height: | Size: 43 KiB |
@ -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":
|
||||
|
|
|
@ -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}
|
||||
|
|
|
After Width: | Height: | Size: 11 KiB |
@ -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>
|
||||
@ -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>
|
||||
@ -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)
|
||||
@ -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)
|
||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -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
|
||||
|
After Width: | Height: | Size: 32 KiB |
@ -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>
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -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.
|
||||
@ -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
|
||||
@ -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`
|
||||
@ -0,0 +1,15 @@
|
||||
.. _reeps:
|
||||
|
||||
.. automodule:: llepe
|
||||
|
||||
LLEPE
|
||||
=====
|
||||
|
||||
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
||||
.. autoclass:: LLEPE
|
||||
:members:
|
||||
:inherited-members:
|
||||
@ -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;
|
||||
}
|
||||
}
|
||||
@ -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;
|
||||
}
|
||||
}
|
||||
@ -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;
|
||||
}
|
||||
@ -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;;
|
||||
}
|
||||
File diff suppressed because one or more lines are too long
@ -0,0 +1 @@
|
||||
/* This file intentionally left blank. */
|
||||
@ -0,0 +1 @@
|
||||
@import url("classic.css");
|
||||
@ -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();
|
||||
});
|
||||
@ -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
|
||||
};
|
||||
|
After Width: | Height: | Size: 286 B |
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in new issue