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LLEPE
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Modified reeps to grab charge from REE in xml file for initial chlorine moles calculation

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pull/1/head
titusquah 5 years ago
parent 5dd4d37c02
commit 52c8efc05e
6 changed files with 1224 additions and 9 deletions
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24
.idea/workspace.xml
Unescape View File

@ -2,7 +2,9 @@
<project version="4">
<component name="ChangeListManager">
<list default="true" id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment="">
<change beforePath="$PROJECT_DIR$/.idea/dictionaries/Titus.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/dictionaries/Titus.xml" afterDir="false" />
<change afterPath="$PROJECT_DIR$/data/xmls/elementz.xml" afterDir="false" />
<change afterPath="$PROJECT_DIR$/data/xmls/twophase.xml" afterDir="false" />
<change afterPath="$PROJECT_DIR$/tests/one_comp_settings.txt" afterDir="false" />
<change beforePath="$PROJECT_DIR$/.idea/workspace.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/workspace.xml" afterDir="false" />
<change beforePath="$PROJECT_DIR$/reeps.py" beforeDir="false" afterPath="$PROJECT_DIR$/reeps.py" afterDir="false" />
<change beforePath="$PROJECT_DIR$/tests/test_reeps.py" beforeDir="false" afterPath="$PROJECT_DIR$/tests/test_reeps.py" afterDir="false" />
@ -35,7 +37,7 @@
<property name="run.code.analysis.last.selected.profile" value="aDefault" />
<property name="settings.editor.selected.configurable" value="com.jetbrains.python.configuration.PyActiveSdkModuleConfigurable" />
</component>
<component name="RunManager" selected="Python.test_reeps">
<component name="RunManager" selected="Python.test">
<configuration name="fit" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
<module name="parameter-estimation" />
<option name="INTERPRETER_OPTIONS" value="" />
@ -130,7 +132,7 @@
</configuration>
<recent_temporary>
<list>
<item itemvalue="Python.test_reeps" />
<item itemvalue="Python.test" />
<item itemvalue="Python.test_reeps" />
<item itemvalue="Python.test_reeps" />
<item itemvalue="Python.test_reeps" />
@ -199,7 +201,14 @@
<option name="project" value="LOCAL" />
<updated>1591057566877</updated>
</task>
<option name="localTasksCounter" value="6" />
<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>
<option name="localTasksCounter" value="7" />
<servers />
</component>
<component name="Vcs.Log.Tabs.Properties">
@ -217,7 +226,8 @@
</component>
<component name="VcsManagerConfiguration">
<MESSAGE value="started project" />
<option name="LAST_COMMIT_MESSAGE" value="started project" />
<MESSAGE value="Completed one composition parameter estimation" />
<option name="LAST_COMMIT_MESSAGE" value="Completed one composition parameter estimation" />
</component>
<component name="WindowStateProjectService">
<state x="-1330" y="212" key="#Inspections" timestamp="1590787654691">
@ -236,10 +246,10 @@
<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="1591057565266">
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<screen x="-1920" y="2" width="1920" height="1040" />
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<screen x="-1920" y="2" width="1920" height="1040" />
</state>

942
data/xmls/elementz.xml
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@ -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>

256
data/xmls/twophase.xml
Unescape View File

@ -0,0 +1,256 @@
<ctml>
<validate reactions="yes" species="yes" />
<phase dim="3" id="PC88A_liquid">
<elementArray datasrc="elementz.xml">
Cl O H C P Nd dummy
</elementArray>
<speciesArray datasrc="#species_PC88A_liquid">
(HA)2(org) dodecane Nd(H(A)2)3(org)
</speciesArray>
<state>
<temperature units="K"> 298.15 </temperature>
<pressure units="Pa"> 100000.0 </pressure>
<soluteMolalities>
(HA)2(org): 0.25
</soluteMolalities>
</state>
<thermo model="IdealSolidSolution">
<standardConc model="molar_volume" />
</thermo>
<standardConc model="molar_volume" />
<transport model="None" />
<kinetics model="none" />
</phase>
<speciesData id="species_PC88A_liquid">
<species name="(HA)2(org)">
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
<thermo>
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol"> -1302518.58 </h0>
<s0 units="J/mol/K"> 558.9824 </s0>
<cp0 units="J/mol/K"> 0.0</cp0>
</const_cp>
</thermo>
<standardState model="constant_incompressible">
<molarVolume> 0.3214 </molarVolume>
</standardState>
</species>
<species name="Nd(H(A)2)3(org)">
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
<thermo>
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 18:24:54">-4848809.807683906</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>

7
reeps.py
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@ -7,6 +7,7 @@ from scipy.optimize import minimize
import xml.etree.ElementTree as ET
import seaborn as sns
import matplotlib.pyplot as plt
sns.set()
@ -169,6 +170,7 @@ class REEPS:
solvent_rho = self._aq_solvent_rho
extractant_rho = self._extractant_rho
diluant_rho = self._diluant_rho
re_name = self._rare_earth_ion_name
mixed = ct.Mixture(phases_copy)
aq_ind = None
@ -191,6 +193,9 @@ class REEPS:
extractant_name)
diluant_ind = phases_copy[org_ind].species_names.index(diluant_name)
re_ind = phases_copy[aq_ind].species_names.index(re_name)
re_charge = phases_copy[aq_ind].species(re_ind).charge
mix_aq = mixed.phase(aq_ind)
mix_org = mixed.phase(org_ind)
solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol
@ -215,7 +220,7 @@ class REEPS:
h_plus_moles = feed_vol * row[0]
hydroxide_ions = 0
rare_earth_moles = feed_vol * row[6]
chlorine_moles = 3 * rare_earth_moles + h_plus_moles
chlorine_moles = re_charge * rare_earth_moles + h_plus_moles
extractant_moles = feed_vol * row[3]
extractant_vol = extractant_moles * extractant_mw / extractant_rho
diluant_vol = feed_vol - extractant_vol

1
tests/one_comp_settings.txt
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{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "x_guess": 0.96, "h_guess": -4856609000.0, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0}

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tests/test_reeps.py
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import json
import sys
sys.path.append('../')
from reeps import REEPS
import json
with open('one_comp_settings.txt') as file:
testing_params = json.load(file)

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