Added the stoichSolidKinetics test from the extendedCXXTestSuite
This commit is contained in:
Ray Speth
parent
85070e1d30
commit
39f1c15c8a
6 changed files with 756 additions and 0 deletions
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@ -267,6 +267,8 @@ CompileAndTest('rankine_democxx', 'rankine_democxx', 'rankine', 'output_blessed.
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artifacts=['liquidvapor.xml'])
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CompileAndTest('silane_equil', 'silane_equil', 'silane_equi', 'output_blessed.txt')
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# spectroscopy is incomplete
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CompileAndTest('stoichSolidKinetics', 'stoichSolidKinetics',
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'stoichSolidKinetics', 'output_blessed.txt')
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CompileAndTest('surfkin', 'surfkin', 'surfdemo', 'output_blessed.txt')
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CompileAndTest('surfSolver', 'surfSolverTest', 'surfaceSolver', None,
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arguments='haca2.xml',
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71
test_problems/stoichSolidKinetics/ReactionSurf.xml
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71
test_problems/stoichSolidKinetics/ReactionSurf.xml
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@ -0,0 +1,71 @@
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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="2" id="reaction_surface">
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<elementArray datasrc="elements.xml"> Ca C O Fe N </elementArray>
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<speciesArray datasrc="#species_ReactingSurf"> empty_site </speciesArray>
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<state>
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<temperature units="K"> 1500.0 </temperature>
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<coverages> empty_site:1.0 </coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2"> 3e-09 </site_density>
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</thermo>
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<kinetics model="Interface"/>
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<reactionArray datasrc="#data_StoichRxns"/>
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<transport model="None"/>
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<phaseArray> CaCO3(S) air CaO(S) Fe3O4(S) FeO(S) Fe(S) </phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_ReactingSurf">
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<species name="empty_site">
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<atomArray> </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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</species>
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</speciesData>
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<reactionData id="data_StoichRxns">
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<!--
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Lumped reaction within the anode turning one phase of LiSi into another
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phase of LiSi, ejecting a Li ion into the molten salt.
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This may be considered a lumped mechanism because processes probably occur
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via several smaller steps. The first step is the ejection of Li from one phase
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into an institial Li species in the other phase. Then the Li(i) diffuses through
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that phase to the surface where it loses an electron an then gets ejected into
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salt phase.
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-->
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<reaction reversible="yes" type="surface" id="0001">
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<equation> CaCO3(S) [=] CaO(S) + CO2 </equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.0E-5</A>
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<b>0.0</b>
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<E units="kJ/mol"> 20.000000 </E>
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</Arrhenius>
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</rateCoeff>
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<reactants> CaCO3(S):1.0 </reactants>
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<products> CaO(S):1.0 CO2:1.0 </products>
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</reaction>
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</reactionData>
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</ctml>
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252
test_problems/stoichSolidKinetics/gas.xml
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252
test_problems/stoichSolidKinetics/gas.xml
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@ -0,0 +1,252 @@
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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 gas -->
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<phase dim="3" id="air">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N
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</elementArray>
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<speciesArray datasrc="#species_data">
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O2 H2 H CH2O CHO OH CO2 H2O CH4 CO N2
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</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1500.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Mix"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species O2 -->
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<species name="O2">
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<atomArray>O:2 </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"> 1500.0 </t0>
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<h0 units="J/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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="H2">
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<atomArray>H:2 </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"> 1500.0 </t0>
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<h0 units="J/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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="H">
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<atomArray>H: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"> 1500.0 </t0>
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<h0 units="J/mol"> 1.0E6 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="CH2O">
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<atomArray>C:1 H:2 O: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"> 1500.0 </t0>
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<h0 units="J/mol"> -8.611E4 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="CHO">
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<atomArray>C:1 H:1 O: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"> 1500.0 </t0>
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<h0 units="J/mol"> -6.255E4 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="OH">
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<atomArray> H:1 O: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"> 1500.0 </t0>
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<h0 units="J/mol"> 2.259E4 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="CO2">
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<atomArray> C:1 O:2 </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"> 1500.0 </t0>
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<h0 units="J/mol"> -3.9597E5 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="H2O">
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<atomArray> H:2 O: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"> 1500.0 </t0>
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<h0 units="J/mol"> -1.8987E5 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="CH4">
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<atomArray> C:1 H:4 </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"> 1500.0 </t0>
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<h0 units="J/mol"> 2.485E4 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<species name="CO">
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<atomArray> C:1 O: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"> 1500.0 </t0>
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<h0 units="J/mol"> -2.0464E5 </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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<!-- species N2 -->
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<species name="N2">
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<atomArray>N:2 </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"> 1500.0 </t0>
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<h0 units="J/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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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">97.530</LJ_welldepth>
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<LJ_diameter units="A">3.620</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.760</polarizability>
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<rotRelax>4.000</rotRelax>
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</transport>
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</species>
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</speciesData>
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</ctml>
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96
test_problems/stoichSolidKinetics/output_blessed.txt
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96
test_problems/stoichSolidKinetics/output_blessed.txt
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@ -0,0 +1,96 @@
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*** StoichSolidKinetics Test ***
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Tests for the proper behavior of heterogeneous reactions
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when phases may or may not exist:
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CaCO3(s) = CO2(g) + CaO(s)
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deltaGSS = 1.729E+07
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deltaG = 3.908E+06
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mu_CO2(g) = -4.094E+08
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mu_cao(s) = -5.292E+08
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mu_caco3 = -9.424E+08
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deltaG_calc = 3.908E+06
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act_CO2 = 2.000E-01
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act_cao(s) = 1.000E+00
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act_caco3(s) = 1.000E+00
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*** Base problem assuming that all phases exist:
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ROP_net = -5.414E-07
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ROP_forward = 9.023E-07
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ROP_reverse = 1.444E-06
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting CaO(S) phase to nonexistent:
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ROP_net = 0.000E+00
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ROP_forward = 9.023E-07
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ROP_reverse = 9.023E-07
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting CaCO3(S) phase to nonexistent:
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ROP_net = 0.000E+00
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ROP_forward = 0.000E+00
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ROP_reverse = 0.000E+00
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** OK Setting CaO(S) phase to existent, CaCO3 nonexistent:
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ROP_net = -5.414E-07
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ROP_forward = 9.023E-07
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ROP_reverse = 1.444E-06
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting Gas phase to nonexistent, CaCO3 nonexistent:
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ROP_net = 0.000E+00
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ROP_forward = 0.000E+00
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ROP_reverse = 0.000E+00
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting to all phases existing:
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ROP_net = -5.414E-07
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ROP_forward = 9.023E-07
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ROP_reverse = 1.444E-06
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting so that forward rate if faster:
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deltaGSS = 1.729E+07
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deltaG = -3.438E+07
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mu_CO2(g) = -4.476E+08
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mu_cao(s) = -5.292E+08
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mu_caco3 = -9.424E+08
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deltaG_calc = -3.438E+07
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act_CO2 = 2.000E-03
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act_cao(s) = 1.000E+00
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act_caco3(s) = 1.000E+00
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*** Base problem assuming that all phases exist:
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ROP_net = 8.878E-07
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ROP_forward = 9.023E-07
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ROP_reverse = 1.444E-08
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kfwd = 9.023E-07
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krev = 5.923E-04
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*** Setting CaO(S) phase to nonexistent:
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ROP_net = 8.878E-07
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ROP_forward = 9.023E-07
|
||||
ROP_reverse = 1.444E-08
|
||||
kfwd = 9.023E-07
|
||||
krev = 5.923E-04
|
||||
*** Setting CaCO3(S) phase to nonexistent:
|
||||
ROP_net = 0.000E+00
|
||||
ROP_forward = 0.000E+00
|
||||
ROP_reverse = 0.000E+00
|
||||
kfwd = 9.023E-07
|
||||
krev = 5.923E-04
|
||||
*** OK Setting CaO(S) phase to existent, CaCO3 nonexistent:
|
||||
ROP_net = 0.000E+00
|
||||
ROP_forward = 1.444E-08
|
||||
ROP_reverse = 1.444E-08
|
||||
kfwd = 9.023E-07
|
||||
krev = 5.923E-04
|
||||
*** Setting Gas phase to nonexistent, CaCO3 nonexistent:
|
||||
ROP_net = 0.000E+00
|
||||
ROP_forward = 0.000E+00
|
||||
ROP_reverse = 0.000E+00
|
||||
kfwd = 9.023E-07
|
||||
krev = 5.923E-04
|
||||
*** Setting to all phases existing:
|
||||
ROP_net = 8.878E-07
|
||||
ROP_forward = 9.023E-07
|
||||
ROP_reverse = 1.444E-08
|
||||
kfwd = 9.023E-07
|
||||
krev = 5.923E-04
|
||||
155
test_problems/stoichSolidKinetics/solidPhases.xml
Normal file
155
test_problems/stoichSolidKinetics/solidPhases.xml
Normal file
|
|
@ -0,0 +1,155 @@
|
|||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase definitions -->
|
||||
<phase dim="3" id="CaO(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data"> CaO(S) </speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<phase dim="3" id="CaCO3(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data">CaCO3(S)</speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<phase dim="3" id="C(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data">C(d)</speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<phase dim="3" id="Fe3O4(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data"> Fe3O4(S)</speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<phase dim="3" id="FeO(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data">FeO_Solid</speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<phase dim="3" id="Fe(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data">Fe_Solid</speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">3.52</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<species name="CaO(S)">
|
||||
<atomArray> O:1 Ca:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> -5.2919E5 </h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="CaCO3(S)">
|
||||
<atomArray>Ca:1 C:1 O:3 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> -9.4245E5 </h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="C(d)">
|
||||
<atomArray>C:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol">0.0</h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="Fe3O4(S)">
|
||||
<atomArray>O:4 Fe:3 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> -7.6266E5</h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="FeO_Solid">
|
||||
<atomArray>Fe:1 O:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol">-1.9393E5</h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="Fe_Solid">
|
||||
<atomArray> Fe:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol">0.0</h0>
|
||||
<s0 units="J/mol/K">0.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
180
test_problems/stoichSolidKinetics/stoichSolidKinetics.cpp
Normal file
180
test_problems/stoichSolidKinetics/stoichSolidKinetics.cpp
Normal file
|
|
@ -0,0 +1,180 @@
|
|||
#include "cantera/electrolyteThermo.h"
|
||||
#include "cantera/kinetics.h"
|
||||
#include "cantera/thermo/MargulesVPSSTP.h"
|
||||
#include "cantera/thermo/IonsFromNeutralVPSSTP.h"
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/base/PrintCtrl.h"
|
||||
|
||||
#include <memory>
|
||||
|
||||
using namespace Cantera;
|
||||
using namespace std;
|
||||
|
||||
Cantera::PrintCtrl pc;
|
||||
|
||||
void printValue(const std::string& label, double value)
|
||||
{
|
||||
std::cout << label;
|
||||
pc.pr_de(value, 4, 13);
|
||||
std::cout << std::endl;
|
||||
}
|
||||
|
||||
void printRates(InterfaceKinetics& iKin)
|
||||
{
|
||||
vector_fp work(iKin.nReactions(), 0.0);
|
||||
iKin.getNetRatesOfProgress(&work[0]);
|
||||
printValue("ROP_net = ", work[0]);
|
||||
|
||||
iKin.getFwdRatesOfProgress(&work[0]);
|
||||
printValue("ROP_forward = ", work[0]);
|
||||
|
||||
iKin.getRevRatesOfProgress(&work[0]);
|
||||
printValue("ROP_reverse = ", work[0]);
|
||||
|
||||
iKin.getFwdRateConstants(&work[0]);
|
||||
printValue(" kfwd = ", work[0]);
|
||||
|
||||
iKin.getRevRateConstants(&work[0]);
|
||||
printValue(" krev = ", work[0]);
|
||||
}
|
||||
|
||||
void testProblem()
|
||||
{
|
||||
XML_Node xc;
|
||||
ctml::get_CTML_Tree(&xc, "ReactionSurf.xml");
|
||||
XML_Node* xg = xc.findNameID("phase", "reaction_surface");
|
||||
if (!xg) {
|
||||
throw CanteraError("couldn't find file", "");
|
||||
}
|
||||
std::auto_ptr<ThermoPhase> surfTP(newPhase(*xg));
|
||||
std::auto_ptr<ThermoPhase> gasTP(newPhase("gas.xml", ""));
|
||||
|
||||
std::auto_ptr<ThermoPhase> cao_s(newPhase("solidPhases.xml", "CaO(S)"));
|
||||
std::auto_ptr<ThermoPhase> caco3_s(newPhase("solidPhases.xml", "CaCO3(S)"));
|
||||
std::auto_ptr<ThermoPhase> c_s(newPhase("solidPhases.xml", "C(S)"));
|
||||
std::auto_ptr<ThermoPhase> fe3o4_s(newPhase("solidPhases.xml", "Fe3O4(S)"));
|
||||
std::auto_ptr<ThermoPhase> feo_s(newPhase("solidPhases.xml", "FeO(S)"));
|
||||
std::auto_ptr<ThermoPhase> fe_s(newPhase("solidPhases.xml", "Fe(S)"));
|
||||
|
||||
vector<ThermoPhase*> phaseList;
|
||||
phaseList.push_back(gasTP.get());
|
||||
phaseList.push_back(cao_s.get());
|
||||
phaseList.push_back(caco3_s.get());
|
||||
phaseList.push_back(c_s.get());
|
||||
phaseList.push_back(fe3o4_s.get());
|
||||
phaseList.push_back(feo_s.get());
|
||||
phaseList.push_back(fe_s.get());
|
||||
phaseList.push_back(surfTP.get());
|
||||
|
||||
InterfaceKinetics iKin;
|
||||
importKinetics(*xg, phaseList, &iKin);
|
||||
|
||||
vector_fp mll(gasTP->nSpecies(), 0.0);
|
||||
int igco2 = gasTP->speciesIndex("CO2");
|
||||
int igo2 = gasTP->speciesIndex("O2");
|
||||
int ign2 = gasTP->speciesIndex("N2");
|
||||
|
||||
mll[igco2] = 0.2;
|
||||
mll[igo2] = 0.1;
|
||||
mll[ign2] = 0.7;
|
||||
|
||||
// Set the bath gas of 1000 K and 1 atm
|
||||
double Temp = 1000.;
|
||||
gasTP->setState_TPX(Temp, OneAtm, &mll[0]);
|
||||
cao_s->setState_TP(Temp, OneAtm);
|
||||
caco3_s->setState_TP(Temp, OneAtm);
|
||||
c_s->setState_TP(Temp, OneAtm);
|
||||
fe3o4_s->setState_TP(Temp, OneAtm);
|
||||
surfTP->setState_TP(Temp, OneAtm);
|
||||
|
||||
vector_fp work(gasTP->nSpecies(), 0.0);
|
||||
|
||||
cout << "*** StoichSolidKinetics Test ***" << endl;
|
||||
|
||||
cout << "Tests for the proper behavior of heterogeneous reactions\n"
|
||||
<< "when phases may or may not exist:\n"
|
||||
<< " CaCO3(s) = CO2(g) + CaO(s) \n" << endl;
|
||||
|
||||
for (int ktrials = 0; ktrials < 2; ktrials++) {
|
||||
iKin.getDeltaSSGibbs(&work[0]);
|
||||
printValue(" deltaGSS = ", work[0]);
|
||||
|
||||
iKin.getDeltaGibbs(&work[0]);
|
||||
printValue(" deltaG = ", work[0]);
|
||||
|
||||
gasTP->getChemPotentials(&work[0]);
|
||||
double mu_CO2 = work[igco2];
|
||||
printValue(" mu_CO2(g) = ", mu_CO2);
|
||||
|
||||
cao_s->getGibbs_RT(&work[0]);
|
||||
double mu_cao = work[0] * GasConstant * Temp;
|
||||
printValue(" mu_cao(s) = ", mu_cao);
|
||||
|
||||
caco3_s->getChemPotentials(&work[0]);
|
||||
double mu_caco3 = work[0];
|
||||
printValue(" mu_caco3 = ", mu_caco3);
|
||||
|
||||
double deltaG_calc = mu_CO2 + mu_cao - mu_caco3;
|
||||
printValue(" deltaG_calc = ", deltaG_calc);
|
||||
|
||||
gasTP->getActivities(&work[0]);
|
||||
double act_CO2 = work[igco2];
|
||||
printValue(" act_CO2 = ", act_CO2);
|
||||
|
||||
cao_s->getActivities(&work[0]);
|
||||
printValue(" act_cao(s) = ", work[0]);
|
||||
|
||||
caco3_s->getActivities(&work[0]);
|
||||
printValue(" act_caco3(s) = ", work[0]);
|
||||
|
||||
cout << "*** Base problem assuming that all phases exist:" << endl;
|
||||
printRates(iKin);
|
||||
|
||||
cout << "*** Setting CaO(S) phase to nonexistent:" << endl;
|
||||
int ip_cao = iKin.phaseIndex("CaO(S)");
|
||||
iKin.setPhaseExistence(ip_cao, false);
|
||||
iKin.setPhaseStability(ip_cao, true);
|
||||
printRates(iKin);
|
||||
|
||||
cout << "*** Setting CaCO3(S) phase to nonexistent:" << endl;
|
||||
int ip_caco3 = iKin.phaseIndex("CaCO3(S)");
|
||||
iKin.setPhaseExistence(ip_caco3, false);
|
||||
iKin.setPhaseStability(ip_caco3, true);
|
||||
printRates(iKin);
|
||||
|
||||
cout << "*** OK Setting CaO(S) phase to existent, CaCO3 nonexistent:" << endl;
|
||||
iKin.setPhaseExistence(ip_cao, true);
|
||||
printRates(iKin);
|
||||
|
||||
cout << "*** Setting Gas phase to nonexistent, CaCO3 nonexistent:" << endl;
|
||||
int ip_gas = iKin.phaseIndex("air");
|
||||
iKin.setPhaseExistence(ip_gas, false);
|
||||
iKin.setPhaseStability(ip_gas, true);
|
||||
printRates(iKin);
|
||||
|
||||
cout << "*** Setting to all phases existing:" << endl;
|
||||
iKin.setPhaseExistence(ip_gas, true);
|
||||
iKin.setPhaseExistence(ip_cao, true);
|
||||
iKin.setPhaseExistence(ip_caco3, true);
|
||||
printRates(iKin);
|
||||
|
||||
if (ktrials == 0) {
|
||||
cout << "*** Setting so that forward rate if faster:" << endl;
|
||||
mll[igco2] = 0.002;
|
||||
mll[igo2] = 0.1;
|
||||
mll[ign2] = 0.898;
|
||||
gasTP->setState_TPX(Temp, OneAtm, &mll[0]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
try {
|
||||
testProblem();
|
||||
return 0;
|
||||
} catch (CanteraError& err) {
|
||||
std::cout << err.what() << std::endl;
|
||||
return 0;
|
||||
}
|
||||
}
|
||||
Loading…
Add table
Reference in a new issue