79 lines
2.2 KiB
XML
79 lines
2.2 KiB
XML
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<phase dim="3" id="mock_ion_phase">
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<elementArray datasrc="elements.xml">
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K Cl
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</elementArray>
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<speciesArray datasrc="#species_data">
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K+ Cl-
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</speciesArray>
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<thermo model="IonsFromNeutralMolecule">
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<neutralMoleculePhase datasrc="../data/mock_ion.xml#mock_neutral" />
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<variablePressureStandardStateManager model="general" />
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<standardConc model="constant_volume" />
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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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<phase dim="3" id="mock_neutral">
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<elementArray datasrc="elements.xml">
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K Cl
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</elementArray>
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<speciesArray datasrc="#species_data">
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KCl(L)
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</speciesArray>
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<thermo model="Margules">
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<standardConc model="constant_volume" />
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<activityCoefficients model="Margules" TempModel="constant">
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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 name="K+">
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<atomArray> K:1 </atomArray>
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<charge> 1 </charge>
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<standardState model="IonFromNeutral" />
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<thermo model="IonFromNeutral">
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<neutralSpeciesMultipliers>
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KCl(L):1.2
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</neutralSpeciesMultipliers>
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</thermo>
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</species>
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<species name="Cl-">
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<atomArray> Cl:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="IonFromNeutral" />
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<thermo model="IonFromNeutral">
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<specialSpecies/>
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<neutralSpeciesMultipliers>
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KCl(L):1.5
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</neutralSpeciesMultipliers>
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</thermo>
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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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</standardState>
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</species>
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</speciesData>
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</ctml>
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