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[ctml2yaml] Finish adding Margules phase thermo

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Bryan W. Weber
2019-12-01 21:07:43 -05:00
parent f1474d7644
commit b9522a4ffb
3 changed files with 230 additions and 3 deletions
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test/data/LiKCl_liquid.xml
+132
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<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase KLiCl(L) -->
<!--
Ok, the eutectic is measured to be X_b = X_LiCl = 0.595
and 355 C = 628.15
-->
<phase dim="3" id="MoltenSalt_electrolyte">
<elementArray datasrc="elements.xml">
Li K Cl
</elementArray>
<speciesArray datasrc="#species_MoltenSalt">
LiCl(L) KCl(L)
</speciesArray>
<thermo model="Margules">
<!--
<variablePressureStandardStateManager model="constvol" />
-->
<standardConc model="constant_volume" />
<activityCoefficients model="Margules" TempModel="constant">
<binaryNeutralSpeciesParameters speciesA="KCl(L)" speciesB="LiCl(L)">
<excessEnthalpy model="poly_Xb" terms="2" units="J/gmol">
-17570., -377
</excessEnthalpy>
<excessEntropy model="poly_Xb" terms="2" units="J/gmol/K">
-7.627, 4.958
</excessEntropy>
</binaryNeutralSpeciesParameters>
</activityCoefficients>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_MoltenSalt">
<species name="Li+">
<atomArray> Li:1 </atomArray>
<charge> 1 </charge>
<specialSpecies/>
<thermo>
<pseudoSpecies>
LiCl(L)
</pseudoSpecies>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="K+">
<atomArray> K:1 </atomArray>
<charge> 1 </charge>
<thermo>
<pseudoSpecies>
KCl(L)
</pseudoSpecies>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="Cl-">
<atomArray> Cl- </atomArray>
<charge> -1 </charge>
<thermo>
<pseudoSpecies>
LiCl(L)
</pseudoSpecies>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="KCl(L)">
<atomArray> K:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
73.59698, 0.0, 0.0,
0.0, 0.0, -443.7341,
175.7209
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="cm3/gmol"> 37.57 </molarVolume>
<!--
<density units="g/cm3"> 1.984 </density>
-->
</standardState>
</species>
<species name="LiCl(L)">
<atomArray> Li:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
73.18025, -9.047232, -0.316390,
0.079587, 0.013594, -417.1314,
157.6711
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="cm3/gmol"> 20.304 </molarVolume>
<!--
<density units="g/cm3"> 2.07 </density>
-->
</standardState>
</species>
</speciesData>
</ctml>