ANL-CEEESA
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LLEPE
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started project

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pull/1/head
titusquah 5 years ago
parent 7bfeaae683
commit ff5cab12a7
7 changed files with 219 additions and 1298 deletions
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124
.idea/workspace.xml
Unescape View File

@ -1,11 +1,14 @@
<?xml version="1.0" encoding="UTF-8"?> <?xml version="1.0" encoding="UTF-8"?>
<project version="4"> <project version="4">
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@ -75,11 +78,66 @@
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<option name="_new_targetType" value="&quot;PATH&quot;" />
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942
data/xmls/elementz.xml
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@ -1,942 +0,0 @@
<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
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@ -1,256 +0,0 @@
<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 12:04:45">-4704700.167611002</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>

180
reeps.py
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@ -1,6 +1,5 @@
import cantera as ct import cantera as ct
import pandas as pd import pandas as pd
import numpy as np
class REEPS: class REEPS:
@ -12,43 +11,43 @@ class REEPS:
:param x_guess: (float) guess for multiplier variable :param x_guess: (float) guess for multiplier variable
:param h_guess: (float) initial guess standard enthalpy (J/kmol) :param h_guess: (float) initial guess standard enthalpy (J/kmol)
:param phase_names: (list) names of phases in xml file :param phase_names: (list) names of phases in xml file
:param aq_phase_solvent_names: (list) names of solvents in aqueous phase :param aq_solvent_name: (str) name of aqueous solvent in xml file
:param aq_phase_solvent_rhos: (numpy.ndarray) density of solvents in aqueous phase :param extractant_name: (str) name of extractant
:param org_phase_solvent_names: (list) names of solvents in organic phase [extractant, diluant] :param diluant_name: (str) name of diluant
:param org_phase_solvent_rhos: (numpy.ndarray) density of solvents in organic phase :param aq_solvent_rho: (float) density of solvent (g/L)
:param extractant_rho: (float) density of extractant (g/L)
:param diluant_rho: (float) density of extractant (g/L)
If no density is given, molar volume/molecular weight is used from xml
""" """
def __init__(self, def __init__(self,
exp_csv_filename, exp_csv_filename,
param_xml_file, param_xml_file,
x_guess=1, x_guess,
h_guess=-4856609.0E3, h_guess,
phase_names=None, phase_names,
aq_phase_solvent_names=None, aq_solvent_name,
aq_phase_solvent_rhos=None, extractant_name,
org_phase_solvent_names=None, diluant_name,
org_phase_solvent_rhos=None, aq_solvent_rho=None,
extractant_rho=None,
diluant_rho=None,
): ):
self._exp_csv_filename = exp_csv_filename self._exp_csv_filename = exp_csv_filename
self._x_guess = x_guess self._x_guess = x_guess
self._h_guess = h_guess self._h_guess = h_guess
if phase_names is None: self._aq_solvent_name = aq_solvent_name
phase_names = ['HCl_electrolyte', 'PC88A_liquid', ] self._extractant_name = extractant_name
if aq_phase_solvent_names is None: self._diluant_name = diluant_name
aq_phase_solvent_names = ['H2O(L)', ] self._aq_solvent_rho = aq_solvent_rho
if aq_phase_solvent_rhos is None: self._extractant_rho = extractant_rho
aq_phase_solvent_rhos = np.array([1000, ]) self._diluant_rho = diluant_rho
if org_phase_solvent_names is None:
org_phase_solvent_names = ['(HA)2(org_phase)', 'dodecane', ]
if org_phase_solvent_rhos is None:
org_phase_solvent_rhos = np.array([960, 750, ])
self._aq_phase_solvent_names = aq_phase_solvent_names
self._aq_phase_solvent_rhos = aq_phase_solvent_rhos
self._org_phase_solvent_names = org_phase_solvent_names
self._org_phase_solvent_rhos = org_phase_solvent_rhos
self._phases = ct.import_phases(param_xml_file, phase_names) self._phases = ct.import_phases(param_xml_file, phase_names)
self._exp_df = pd.read_csv(self._exp_csv_filename) self._exp_df = pd.read_csv(self._exp_csv_filename)
self._in_moles = None
self.set_in_moles()
def get_exp_csv_filename(self) -> str: def get_exp_csv_filename(self) -> str:
return self._exp_csv_filename return self._exp_csv_filename
@ -79,66 +78,108 @@ class REEPS:
self._h_guess = h_guess self._h_guess = h_guess
return None return None
def get_aq_phase_solvent_names(self) -> list: def get_aq_solvent_name(self) -> str:
return self._aq_phase_solvent_names return self._aq_solvent_name
def set_aq_solvent_name(self, aq_solvent_name):
self._aq_solvent_name = aq_solvent_name
return None
def get_extractant_name(self) -> str:
return self._extractant_name
def set_extractant_name(self, extractant_name):
self._extractant_name = extractant_name
return None
def get_diluant_name(self) -> str:
return self._diluant_name
def set_aq_phase_solvent_names(self, aq_phase_solvent_names): def set_diluant_name(self, diluant_name):
self._aq_phase_solvent_names = aq_phase_solvent_names self._diluant_name = diluant_name
return None return None
def get_aq_phase_solvent_rhos(self) -> list: def get_aq_solvent_rho(self) -> str:
return self._aq_phase_solvent_rhos return self._aq_solvent_rho
def set_aq_phase_solvent_rhos(self, aq_phase_solvent_rhos): def set_aq_solvent_rho(self, aq_solvent_rho):
self._aq_phase_solvent_rhos = aq_phase_solvent_rhos self._aq_solvent_rho = aq_solvent_rho
return None return None
def get_org_phase_solvent_names(self) -> list: def get_extractant_rho(self) -> str:
return self._org_phase_solvent_names return self._extractant_rho
def set_org_phase_solvent_names(self, org_phase_solvent_names): def set_extractant_rho(self, extractant_rho):
self._org_phase_solvent_names = org_phase_solvent_names self._extractant_rho = extractant_rho
return None return None
def get_org_phase_solvent_rhos(self) -> list: def get_diluant_rho(self) -> str:
return self._org_phase_solvent_rhos return self._diluant_rho
def set_org_phase_solvent_rhos(self, org_phase_solvent_rhos): def set_diluant_rho(self, diluant_rho):
self._org_phase_solvent_rhos = org_phase_solvent_rhos self._diluant_rho = diluant_rho
return None return None
def set_in_moles(self): def set_in_moles(self):
phases_copy = self._phases.copy() phases_copy = self._phases.copy()
exp_df = self._exp_df.copy() exp_df = self._exp_df.copy()
aq_phase_solvent_names = self._aq_phase_solvent_names solvent_name = self._aq_solvent_name
aq_phase_solvent_rhos = self._aq_phase_solvent_rhos extractant_name = self._extractant_name
org_phase_solvent_names = self._org_phase_solvent_names diluant_name = self._diluant_name
org_phase_solvent_rhos = self._org_phase_solvent_rhos solvent_rho = self._aq_solvent_rho
extractant_rho = self._extractant_rho
diluant_rho = self._diluant_rho
mixed = ct.Mixture(phases_copy) mixed = ct.Mixture(phases_copy)
# phase_names = [phase.name for phase in phases_copy] # expected structure [aq_phase, org_phase] aq_ind = None
# phase_indices = [mixed.phase_index(phase_name) for phase_name in phase_names] solvent_ind = None
aq_phase_solvent_mws = [] for ind, phase in enumerate(phases_copy):
for name in aq_phase_solvent_names: if solvent_name in phase.species_names:
aq_phase_solvent_mws.append(mixed.phase(0).molecular_weights[mixed.phase(0).species_index(name)]) aq_ind = ind
org_phase_solvent_mws = [] solvent_ind = phase.species_names.index(solvent_name)
for name in org_phase_solvent_names: if aq_ind is None:
org_phase_solvent_mws.append(mixed.phase(1).molecular_weights[mixed.phase(1).species_index(name)]) raise Exception('Solvent "{0}" not found \
in xml file'.format(solvent_name))
in_moles = []
if aq_ind == 0:
org_ind = 1
else:
org_ind = 0
extractant_ind = phases_copy[org_ind].species_names.index(
extractant_name)
diluant_ind = phases_copy[org_ind].species_names.index(diluant_name)
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 = []
feed_vol = 1. # g/L feed_vol = 1. # g/L
aq_phase_solvent_moles = feed_vol*aq_phase_solvent_rhos[0] / aq_phase_solvent_mws[0] aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
for row in exp_df.values: for row in exp_df.values:
h_plus_moles = feed_vol*row[0] h_plus_moles = feed_vol * row[0]
hydroxide_ions = 0 hydroxide_ions = 0
rare_earth_moles = feed_vol*row[6] rare_earth_moles = feed_vol * row[6]
chlorine_moles = 3*rare_earth_moles + h_plus_moles chlorine_moles = 3 * rare_earth_moles + h_plus_moles
extractant_moles = feed_vol*row[3] extractant_moles = feed_vol * row[3]
extractant_vol = extractant_moles*org_phase_solvent_rhos[0]/org_phase_solvent_mws[0] extractant_vol = extractant_moles * extractant_rho / extractant_mw
diluant_vol = feed_vol - extractant_vol diluant_vol = feed_vol - extractant_vol
diluant_moles= diluant_vol*org_phase_solvent_rhos[1]/org_phase_solvent_mws[1] diluant_moles = diluant_vol * diluant_rho / diluant_mw
complex_moles=0 complex_moles = 0
species_moles = [aq_phase_solvent_moles, species_moles = [aq_phase_solvent_moles,
h_plus_moles, h_plus_moles,
@ -149,8 +190,9 @@ class REEPS:
diluant_moles, diluant_moles,
complex_moles, complex_moles,
] ]
in_moles.append(species_moles) in_moles_data.append(species_moles)
in_moles_df = pd.DataFrame(in_moles, columns=mixed.species_names) self._in_moles = pd.DataFrame(in_moles_data, columns=mixed.species_names)
return in_moles_df return None
def get_in_moles(self) -> pd.DataFrame:
return self._in_moles

0
tests/__init__.py
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5
tests/test1.py
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@ -1,5 +0,0 @@
import sys
sys.path.append('../')
from reeps import REEPS
testing=

10
tests/test_reeps.py
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@ -0,0 +1,10 @@
import sys
sys.path.append('../')
from reeps import REEPS
import json
with open('one_comp_settings.txt') as file:
testing_params = json.load(file)
beaker = REEPS(**testing_params)
print(beaker.get_in_moles()['Nd+++'])
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