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88 lines
2.3 KiB
XML
88 lines
2.3 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 LiC6_and_Vacancies -->
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<phase dim="3" id="LiC6_and_Vacancies">
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<elementArray datasrc="elements.xml"> Li C </elementArray>
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<speciesArray datasrc="#species_data">Li(C6) V(C6)</speciesArray>
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<state>
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<temperature units="K">298.15</temperature>
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<pressure units="Pa">101325.0</pressure>
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<moleFractions>Li(C6):0.6,V(C6):0.4</moleFractions>
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</state>
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<thermo model="Redlich-Kister">
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<density units="kg/m3">2000.0</density>
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<activityCoefficients model="Redlich-Kister">
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<binaryNeutralSpeciesParameters speciesA="Li(C6)" speciesB="V(C6)">
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<excessEnthalpy terms="15" units="J/kmol">
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-3.268E6,
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3.955E6,
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-4.573E6,
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6.147E6,
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-3.339E6,
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1.117E7,
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2.997E5,
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-4.866E7,
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1.362E5,
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1.373E8,
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-2.129E7,
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-1.722E8,
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3.956E7,
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9.302E7,
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-3.280E7
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</excessEnthalpy>
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<excessEntropy terms="1" units="J/kmol/K">
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0.0
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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_data">
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<!-- species Li(C6) -->
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<species name="Li(C6)">
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<atomArray>C:6 Li:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-11.65</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.036 </molarVolume>
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</standardState>
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</species>
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<!-- species V(C6) -->
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<species name="V(C6)">
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<atomArray>C:6 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.036 </molarVolume>
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</standardState>
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</species>
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</speciesData>
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<reactionData id="reaction_data"/>
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</ctml>
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