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