121 lines
4 KiB
XML
121 lines
4 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<phase id="solidSolutionExample" dim="3">
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<state>
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<temperature units="K">500</temperature>
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</state>
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<!-- thermo model identifies the inherited class
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from ThermoPhase that will handle the thermodynamics.
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-->
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<thermo model="IdealSolidSolution" />
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<elementArray datasrc="elements.xml"> H C</elementArray>
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<speciesArray datasrc="#species_solidSolution">
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C2H2-graph C-graph H2-solute
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</speciesArray>
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<reactionArray datasrc="#reactions_solidSolution">
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</reactionArray>
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<kinetics model="SolidKinetics" />
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<standardConc model="unity" />
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</phase>
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<!-- species data
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Note that these entries are for demonstration only, and the thermo
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is made up.
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-->
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<speciesData id="species_solidSolution">
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<species name="C2H2-graph">
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<note>This corresponds to new soot</note>
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<atomArray>C:2 H:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 1.5 </molarVolume>
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</standardState>
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</species>
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<species name="C-graph">
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<note>This corresponds to old soot</note>
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<atomArray> C:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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</species>
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<species name="H2-solute">
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<note>This species diffuses back into the gas phase</note>
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<atomArray> H:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.1 </molarVolume>
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</standardState>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="reactions_solidSolution" model="SolidKinetics" submodel="SolidKinetics_0">
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<standardConc model="unity" />
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<!-- reaction 1 -->
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<reaction id="bulk_rxn_1" reversible="yes">
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<equation>C2H2-graph [=] H2-solute + 2 C-graph</equation>
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<reactants> C2H2-graph:1 </reactants>
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<products>H2-solute:1 C-graph:2 </products>
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<rateCoeff>
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<Arrhenius order="1">
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<A> 1.0E10 </A>
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<b> 0.0 </b>
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<E units="cal/mol"> 10000. </E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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</reactionData>
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</ctml>
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