3a119381e8
Added a mock input file derived from the initialization code in IonsFromNeutralVPSSTP and PDSS_IonsFromNeutral.
81 lines
2.3 KiB
XML
81 lines
2.3 KiB
XML
|
|
<?xml version="1.0"?>
|
|
<ctml>
|
|
<validate reactions="yes" species="yes"/>
|
|
|
|
<phase dim="3" id="mock_ion_phase">
|
|
<elementArray datasrc="elements.xml">
|
|
K Cl
|
|
</elementArray>
|
|
<speciesArray datasrc="#species_data">
|
|
K+ Cl-
|
|
</speciesArray>
|
|
<thermo model="IonsFromNeutralMolecule">
|
|
<neutralMoleculePhase datasrc="../data/mock_ion.xml#mock_neutral" />
|
|
<variablePressureStandardStateManager model="general" />
|
|
<standardConc model="constant_volume" />
|
|
</thermo>
|
|
<transport model="None"/>
|
|
<kinetics model="none"/>
|
|
</phase>
|
|
|
|
<phase dim="3" id="mock_neutral">
|
|
<elementArray datasrc="elements.xml">
|
|
K Cl
|
|
</elementArray>
|
|
<speciesArray datasrc="#species_data">
|
|
KCl(L)
|
|
</speciesArray>
|
|
<thermo model="Margules">
|
|
<standardConc model="constant_volume" />
|
|
<activityCoefficients model="Margules" TempModel="constant">
|
|
</activityCoefficients>
|
|
</thermo>
|
|
<transport model="None"/>
|
|
<kinetics model="none"/>
|
|
</phase>
|
|
|
|
<!-- species definitions -->
|
|
<speciesData id="species_data">
|
|
<species name="K+">
|
|
<atomArray> K:1 </atomArray>
|
|
<charge> 1 </charge>
|
|
<standardState model="IonFromNeutral" />
|
|
<thermo model="IonFromNeutral">
|
|
<neutralSpeciesMultipliers>
|
|
KCl(L):1.2
|
|
</neutralSpeciesMultipliers>
|
|
</thermo>
|
|
<density units="g/cm3"> 0.0 </density>
|
|
</species>
|
|
|
|
<species name="Cl-">
|
|
<atomArray> Cl:1 </atomArray>
|
|
<charge> -1 </charge>
|
|
<standardState model="IonFromNeutral" />
|
|
<thermo model="IonFromNeutral">
|
|
<specialSpecies/>
|
|
<neutralSpeciesMultipliers>
|
|
KCl(L):1.5
|
|
</neutralSpeciesMultipliers>
|
|
</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>
|
|
</standardState>
|
|
</species>
|
|
</speciesData>
|
|
</ctml>
|