diamondSurf and min_python/diamond tests now use the same code
This commit is contained in:
Ray Speth
parent
1ece5bcc3d
commit
f7a4e3de64
9 changed files with 17 additions and 1135 deletions
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@ -239,11 +239,18 @@ CompileAndTest('cxx_ex', 'cxx_ex', 'cxx_examples', 'output_blessed.txt',
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threshold=1e-7,
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artifacts=['eq1.dat', 'kin1.dat', 'kin2.dat', 'kin3.csv',
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'kin3.dat', 'tr1.dat', 'tr2.dat'])
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CompileAndTest('diamondSurf', 'diamondSurf', 'runDiamond', 'runDiamond_blessed.out')
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diamond = localenv.Program('diamondSurf/runDiamond',
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'diamondSurf/runDiamond.cpp',
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LIBS=env['cantera_libs'])
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diamond_name = diamond[0].name
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Test('diamondSurf-xml', 'diamondSurf', diamond, 'runDiamond_blessed.out',
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options='diamond_blessed.xml', artifacts=diamond_name)
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Test('diamondSurf-cti', 'diamondSurf', diamond, 'runDiamond_blessed.out',
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options='diamond.cti', artifacts=diamond_name,
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comparisons=[('diamond_blessed.xml', 'diamond.xml')])
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CompileAndTest('fracCoeff', 'fracCoeff', 'fracCoeff', 'frac_blessed.out')
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CompileAndTest('minDiamond', pjoin('min_python', 'minDiamond'),
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'runDiamond', 'runDiamond_blessed.out',
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comparisons=[('diamond_blessed.xml', 'diamond.xml')])
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CompileAndTest('mixGasTransport',
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'mixGasTransport', 'mixGasTransport', 'output_blessed.txt')
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CompileAndTest('multiGasTransport',
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@ -1,449 +0,0 @@
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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="gas">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">H H2 CH3 CH4</speciesArray>
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<state>
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<temperature units="K">1200.0</temperature>
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<pressure units="Pa">2666.4473684210525</pressure>
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<moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
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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="None"/>
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</phase>
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<!-- phase diamond -->
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<phase dim="3" id="diamond">
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<elementArray datasrc="elements.xml">H C</elementArray>
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<speciesArray datasrc="#species_data">C(d)</speciesArray>
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<thermo model="StoichSubstance">
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<density units="g/cm3">3.52</density>
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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 diamond_100 -->
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<phase dim="2" id="diamond_100">
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<elementArray datasrc="elements.xml">H C </elementArray>
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<speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">1200.0</temperature>
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<coverages>c6H*:0.1, c6HH:0.9</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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<transport model="None"/>
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<phaseArray>gas diamond</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species C(d) -->
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<species name="C(d)">
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<atomArray>C: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">298.14999999999998</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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</species>
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<!-- species c6H* -->
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<species name="c6H*">
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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">298.14999999999998</t0>
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<h0 units="kcal/mol">51.700000000000003</h0>
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<s0 units="cal/mol/K">19.5</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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<!-- species c6*H -->
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<species name="c6*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">298.14999999999998</t0>
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<h0 units="kcal/mol">46.100000000000001</h0>
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<s0 units="cal/mol/K">19.899999999999999</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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<!-- species c6HH -->
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<species name="c6HH">
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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">298.14999999999998</t0>
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<h0 units="kcal/mol">11.4</h0>
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<s0 units="cal/mol/K">21.0</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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<!-- species c6HM -->
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<species name="c6HM">
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<atomArray>H:4 C: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">298.14999999999998</t0>
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<h0 units="kcal/mol">26.899999999999999</h0>
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<s0 units="cal/mol/K">40.299999999999997</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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<!-- species c6HM* -->
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<species name="c6HM*">
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<atomArray>H:3 C: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">298.14999999999998</t0>
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<h0 units="kcal/mol">65.799999999999997</h0>
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<s0 units="cal/mol/K">40.100000000000001</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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<!-- species c6*M -->
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<species name="c6*M">
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<atomArray>H:3 C: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">298.14999999999998</t0>
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<h0 units="kcal/mol">53.299999999999997</h0>
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<s0 units="cal/mol/K">38.899999999999999</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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<!-- species c6** -->
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<species name="c6**">
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<atomArray>C:0 </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">298.14999999999998</t0>
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<h0 units="kcal/mol">90.0</h0>
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<s0 units="cal/mol/K">18.399999999999999</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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<!-- species c6B -->
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<species name="c6B">
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<atomArray>H:2 C: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">298.14999999999998</t0>
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<h0 units="kcal/mol">40.899999999999999</h0>
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<s0 units="cal/mol/K">26.899999999999999</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="reaction_data">
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<!-- reaction 0001 -->
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<reaction reversible="yes" type="surface" id="0001">
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<equation>c6HH + H [=] c6H* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HH:1.0</reactants>
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<products>H2:1 c6H*:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction reversible="yes" type="surface" id="0002">
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<equation>c6H* + H [=] c6HH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 H:1</reactants>
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<products>c6HH:1.0</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction reversible="yes" type="surface" id="0003">
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<equation>c6H* + CH3 [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+09</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 CH3:1</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction reversible="yes" type="surface" id="0004">
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<equation>c6HM + H [=] c6*M + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HM:1.0</reactants>
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<products>H2:1 c6*M:1.0</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction reversible="yes" type="surface" id="0005">
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<equation>c6*M + H [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6*M:1.0</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction reversible="yes" type="surface" id="0006">
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<equation>c6HM + H [=] c6HM* + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.800000E+04</A>
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<b>0.0</b>
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<E units="kcal/mol">7.700000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HM:1.0</reactants>
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<products>H2:1 c6HM*:1.0</products>
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</reaction>
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<!-- reaction 0007 -->
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<reaction reversible="yes" type="surface" id="0007">
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<equation>c6HM* + H [=] c6HM</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>c6HM:1.0</products>
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</reaction>
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<!-- reaction 0008 -->
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<reaction reversible="yes" type="surface" id="0008">
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<equation>c6HM* [=] c6*M</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+08</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0</reactants>
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<products>c6*M:1.0</products>
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</reaction>
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<!-- reaction 0009 -->
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<reaction reversible="yes" type="surface" id="0009">
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<equation>c6HM* + H [=] c6H* + CH3</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>c6H*:1.0 CH3:1</products>
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</reaction>
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<!-- reaction 0010 -->
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<reaction reversible="yes" type="surface" id="0010">
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<equation>c6HM* + H [=] c6B + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6HM*:1.0 H:1</reactants>
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<products>H2:1 c6B:1.0</products>
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</reaction>
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<!-- reaction 0011 -->
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<reaction reversible="yes" type="surface" id="0011">
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<equation>c6*M + H [=] c6B + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.800000E+04</A>
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<b>2.0</b>
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<E units="kcal/mol">7.700000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6*M:1.0</reactants>
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<products>H2:1 c6B:1.0</products>
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</reaction>
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<!-- reaction 0012 -->
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<reaction reversible="yes" type="surface" id="0012">
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<equation>c6HH + H [=] c6*H + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6HH:1.0</reactants>
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<products>H2:1 c6*H:1.0</products>
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</reaction>
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<!-- reaction 0013 -->
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<reaction reversible="yes" type="surface" id="0013">
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<equation>c6*H + H [=] c6HH</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6*H:1.0 H:1</reactants>
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<products>c6HH:1.0</products>
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</reaction>
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<!-- reaction 0014 -->
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<reaction reversible="yes" type="surface" id="0014">
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<equation>c6H* + H [=] c6** + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.300000E+11</A>
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<b>0.0</b>
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<E units="kcal/mol">7.300000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6H*:1.0 H:1</reactants>
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<products>H2:1 c6**:1.0</products>
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</reaction>
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<!-- reaction 0015 -->
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<reaction reversible="yes" type="surface" id="0015">
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<equation>c6** + H [=] c6H*</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 c6**:1.0</reactants>
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<products>c6H*:1.0</products>
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</reaction>
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<!-- reaction 0016 -->
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<reaction reversible="yes" type="surface" id="0016">
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<equation>c6*H + H [=] c6** + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>4.500000E+03</A>
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<b>2.0</b>
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<E units="kcal/mol">5.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>c6*H:1.0 H:1</reactants>
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<products>H2:1 c6**:1.0</products>
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</reaction>
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<!-- reaction 0017 -->
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<reaction reversible="yes" type="surface" id="0017">
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<equation>c6** + H [=] c6*H</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+10</A>
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<b>0.0</b>
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||||
<E units="kcal/mol">0.000000</E>
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</Arrhenius>
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||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction reversible="yes" type="surface" id="0018">
|
||||
<equation>c6** + CH3 [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CH3:1 c6**:1.0</reactants>
|
||||
<products>c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction reversible="yes" type="surface" id="0019">
|
||||
<equation>c6H* [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction reversible="yes" type="surface" id="0020">
|
||||
<equation>c6B [=] c6HH + C(d)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1.0</reactants>
|
||||
<products>C(d):1 c6HH:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
|
|
@ -35,8 +35,13 @@ int main(int argc, char** argv)
|
|||
#ifdef _MSC_VER
|
||||
_set_output_format(_TWO_DIGIT_EXPONENT);
|
||||
#endif
|
||||
if (argc != 2) {
|
||||
cout << "Error: no input file specified.\n"
|
||||
"Choose either 'diamond.cti' or 'diamond_blessed.xml" << endl;
|
||||
exit(-1);
|
||||
}
|
||||
std::string infile(argv[1]);
|
||||
int i, k;
|
||||
string infile = "diamond.xml";
|
||||
|
||||
try {
|
||||
XML_Node* xc = new XML_Node();
|
||||
|
|
@ -56,7 +61,6 @@ int main(int argc, char** argv)
|
|||
|
||||
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
|
||||
ThermoPhase* diamond100TP = newPhase(*xs);
|
||||
//SurfPhase *diamond100TP = new SurfPhase(*xs);
|
||||
int nsp_d100 = diamond100TP->nSpecies();
|
||||
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
|
||||
|
||||
|
|
|
|||
|
|
@ -1,449 +0,0 @@
|
|||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase gas -->
|
||||
<phase dim="3" id="gas">
|
||||
<elementArray datasrc="elements.xml">H C</elementArray>
|
||||
<speciesArray datasrc="gri30.xml#species_data">H H2 CH3 CH4</speciesArray>
|
||||
<state>
|
||||
<temperature units="K">1200.0</temperature>
|
||||
<pressure units="Pa">2666.4473684210525</pressure>
|
||||
<moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
|
||||
</state>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
|
||||
</phase>
|
||||
|
||||
<!-- phase diamond -->
|
||||
<phase dim="3" id="diamond">
|
||||
<elementArray datasrc="elements.xml">H C</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 diamond_100 -->
|
||||
<phase dim="2" id="diamond_100">
|
||||
<elementArray datasrc="elements.xml">H C </elementArray>
|
||||
<speciesArray datasrc="#species_data">c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B</speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<state>
|
||||
<temperature units="K">1200.0</temperature>
|
||||
<coverages>c6H*:0.1, c6HH:0.9</coverages>
|
||||
</state>
|
||||
<thermo model="Surface">
|
||||
<site_density units="mol/cm2">3e-09</site_density>
|
||||
</thermo>
|
||||
<kinetics model="Interface"/>
|
||||
<transport model="None"/>
|
||||
<phaseArray>gas diamond</phaseArray>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species C(d) -->
|
||||
<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 c6H* -->
|
||||
<species name="c6H*">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">51.700000000000003</h0>
|
||||
<s0 units="cal/mol/K">19.5</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6*H -->
|
||||
<species name="c6*H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">46.100000000000001</h0>
|
||||
<s0 units="cal/mol/K">19.899999999999999</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6HH -->
|
||||
<species name="c6HH">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">11.4</h0>
|
||||
<s0 units="cal/mol/K">21.0</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6HM -->
|
||||
<species name="c6HM">
|
||||
<atomArray>H:4 C:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">26.899999999999999</h0>
|
||||
<s0 units="cal/mol/K">40.299999999999997</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6HM* -->
|
||||
<species name="c6HM*">
|
||||
<atomArray>H:3 C:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">65.799999999999997</h0>
|
||||
<s0 units="cal/mol/K">40.100000000000001</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6*M -->
|
||||
<species name="c6*M">
|
||||
<atomArray>H:3 C:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">53.299999999999997</h0>
|
||||
<s0 units="cal/mol/K">38.899999999999999</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6** -->
|
||||
<species name="c6**">
|
||||
<atomArray>C:0 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">90.0</h0>
|
||||
<s0 units="cal/mol/K">18.399999999999999</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species c6B -->
|
||||
<species name="c6B">
|
||||
<atomArray>H:2 C:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="5000.0" Tmin="100.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="kcal/mol">40.899999999999999</h0>
|
||||
<s0 units="cal/mol/K">26.899999999999999</s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction reversible="yes" type="surface" id="0001">
|
||||
<equation>c6HH + H [=] c6H* + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1.0</reactants>
|
||||
<products>H2:1 c6H*:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction reversible="yes" type="surface" id="0002">
|
||||
<equation>c6H* + H [=] c6HH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0 H:1</reactants>
|
||||
<products>c6HH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction reversible="yes" type="surface" id="0003">
|
||||
<equation>c6H* + CH3 [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0 CH3:1</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction reversible="yes" type="surface" id="0004">
|
||||
<equation>c6HM + H [=] c6*M + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1.0</reactants>
|
||||
<products>H2:1 c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" type="surface" id="0005">
|
||||
<equation>c6*M + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1.0</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" type="surface" id="0006">
|
||||
<equation>c6HM + H [=] c6HM* + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.800000E+04</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HM:1.0</reactants>
|
||||
<products>H2:1 c6HM*:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" type="surface" id="0007">
|
||||
<equation>c6HM* + H [=] c6HM</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>c6HM:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" type="surface" id="0008">
|
||||
<equation>c6HM* [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0</reactants>
|
||||
<products>c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" type="surface" id="0009">
|
||||
<equation>c6HM* + H [=] c6H* + CH3</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>c6H*:1.0 CH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="surface" id="0010">
|
||||
<equation>c6HM* + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6HM*:1.0 H:1</reactants>
|
||||
<products>H2:1 c6B:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" type="surface" id="0011">
|
||||
<equation>c6*M + H [=] c6B + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.800000E+04</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">7.700000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6*M:1.0</reactants>
|
||||
<products>H2:1 c6B:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" type="surface" id="0012">
|
||||
<equation>c6HH + H [=] c6*H + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1.0</reactants>
|
||||
<products>H2:1 c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction reversible="yes" type="surface" id="0013">
|
||||
<equation>c6*H + H [=] c6HH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1.0 H:1</reactants>
|
||||
<products>c6HH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction reversible="yes" type="surface" id="0014">
|
||||
<equation>c6H* + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0 H:1</reactants>
|
||||
<products>H2:1 c6**:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction reversible="yes" type="surface" id="0015">
|
||||
<equation>c6** + H [=] c6H*</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1.0</reactants>
|
||||
<products>c6H*:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction reversible="yes" type="surface" id="0016">
|
||||
<equation>c6*H + H [=] c6** + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.500000E+03</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">5.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1.0 H:1</reactants>
|
||||
<products>H2:1 c6**:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction reversible="yes" type="surface" id="0017">
|
||||
<equation>c6** + H [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction reversible="yes" type="surface" id="0018">
|
||||
<equation>c6** + CH3 [=] c6*M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CH3:1 c6**:1.0</reactants>
|
||||
<products>c6*M:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction reversible="yes" type="surface" id="0019">
|
||||
<equation>c6H* [=] c6*H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1.0</reactants>
|
||||
<products>c6*H:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction reversible="yes" type="surface" id="0020">
|
||||
<equation>c6B [=] c6HH + C(d)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1.0</reactants>
|
||||
<products>C(d):1 c6HH:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
|
|
@ -1,147 +0,0 @@
|
|||
/**
|
||||
* @file runDiamond.cpp
|
||||
*
|
||||
*/
|
||||
|
||||
// Example
|
||||
//
|
||||
// Note that this example needs updating. It works fine, but is
|
||||
// written in a way that is less than transparent or
|
||||
// user-friendly. This could be rewritten using class Interface to
|
||||
// make things simpler.
|
||||
|
||||
#include "cantera/kinetics.h"
|
||||
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <vector>
|
||||
#include <string>
|
||||
#include <iomanip>
|
||||
|
||||
using namespace std;
|
||||
using namespace Cantera;
|
||||
|
||||
void printDbl(double val)
|
||||
{
|
||||
if (fabs(val) < 5.0E-17) {
|
||||
cout << " nil";
|
||||
} else {
|
||||
cout << val;
|
||||
}
|
||||
}
|
||||
|
||||
int main(int argc, char** argv)
|
||||
{
|
||||
#ifdef _MSC_VER
|
||||
_set_output_format(_TWO_DIGIT_EXPONENT);
|
||||
#endif
|
||||
int i, k;
|
||||
string infile = "diamond.cti";
|
||||
|
||||
try {
|
||||
XML_Node* xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
|
||||
XML_Node* const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase* gasTP = newPhase(*xg);
|
||||
int nsp = gasTP->nSpecies();
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
XML_Node* const xd = xc->findNameID("phase", "diamond");
|
||||
ThermoPhase* diamondTP = newPhase(*xd);
|
||||
int nsp_diamond = diamondTP->nSpecies();
|
||||
cout << "Number of species in diamond = " << nsp_diamond << endl;
|
||||
|
||||
|
||||
XML_Node* const xs = xc->findNameID("phase", "diamond_100");
|
||||
ThermoPhase* diamond100TP = newPhase(*xs);
|
||||
int nsp_d100 = diamond100TP->nSpecies();
|
||||
cout << "Number of species in diamond_100 = " << nsp_d100 << endl;
|
||||
|
||||
vector<ThermoPhase*> phaseList;
|
||||
phaseList.push_back(gasTP);
|
||||
phaseList.push_back(diamondTP);
|
||||
phaseList.push_back(diamond100TP);
|
||||
InterfaceKinetics* iKin_ptr = new InterfaceKinetics();
|
||||
importKinetics(*xs, phaseList, iKin_ptr);
|
||||
int nr = iKin_ptr->nReactions();
|
||||
cout << "Number of reactions = " << nr << endl;
|
||||
|
||||
double x[20];
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 0.0010;
|
||||
x[1] = 0.9888;
|
||||
x[2] = 0.0002;
|
||||
x[3] = 0.0100;
|
||||
double p = 20.0*OneAtm/760.0;
|
||||
|
||||
gasTP->setState_TPX(1200., p, x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
int i0 = diamond100TP->speciesIndex("c6H*");
|
||||
x[i0] = 0.1;
|
||||
int i1 = diamond100TP->speciesIndex("c6HH");
|
||||
x[i1] = 0.9;
|
||||
diamond100TP->setState_TX(1200., x);
|
||||
|
||||
for (i = 0; i < 20; i++) {
|
||||
x[i] = 0.0;
|
||||
}
|
||||
x[0] = 1.0;
|
||||
diamondTP->setState_TPX(1200., p, x);
|
||||
|
||||
iKin_ptr->advanceCoverages(100.);
|
||||
|
||||
|
||||
double src[20];
|
||||
for (i = 0; i < 20; i++) {
|
||||
src[i] = 0.0;
|
||||
}
|
||||
iKin_ptr->getNetProductionRates(src);
|
||||
double sum = 0.0;
|
||||
double naH = 0.0;
|
||||
for (k = 0; k < 13; k++) {
|
||||
if (k < 4) {
|
||||
naH = gasTP->nAtoms(k, 0);
|
||||
} else if (k == 4) {
|
||||
naH = 0;
|
||||
} else if (k > 4) {
|
||||
int itp = k - 5;
|
||||
naH = diamond100TP->nAtoms(itp, 0);
|
||||
}
|
||||
cout << k << " " << naH << " " ;
|
||||
printDbl(src[k]);
|
||||
cout << endl;
|
||||
sum += naH * src[k];
|
||||
|
||||
}
|
||||
|
||||
cout << "sum = ";
|
||||
printDbl(sum);
|
||||
cout << endl;
|
||||
double mwd = diamondTP->molecularWeight(0);
|
||||
double dens = diamondTP->density();
|
||||
double gr = src[4] * mwd / dens;
|
||||
gr *= 1.0E6 * 3600.;
|
||||
cout << "growth rate = " << gr << " microns per hour" << endl;
|
||||
|
||||
|
||||
diamond100TP->getMoleFractions(x);
|
||||
cout << "Coverages:" << endl;
|
||||
for (k = 0; k < 8; k++) {
|
||||
cout << k << " " << diamond100TP->speciesName(k)
|
||||
<< " "
|
||||
<< x[k] << endl;
|
||||
}
|
||||
} catch (CanteraError) {
|
||||
showErrors(cout);
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
/***********************************************************/
|
||||
|
|
@ -1,28 +0,0 @@
|
|||
Number of species = 4
|
||||
Number of species in diamond = 1
|
||||
Number of species in diamond_100 = 8
|
||||
Number of reactions = 20
|
||||
0 1 -8.95751e-05
|
||||
1 2 4.48403e-05
|
||||
2 3 -3.51539e-08
|
||||
3 4 nil
|
||||
4 0 3.51539e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
8 0 nil
|
||||
9 4 nil
|
||||
10 3 nil
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.43183 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462262
|
||||
1 c6H* 0.037052
|
||||
2 c6*H 0.474283
|
||||
3 c6** 0.0219445
|
||||
4 c6HM 0.00174648
|
||||
5 c6HM* 2.56272e-05
|
||||
6 c6*M 0.00264858
|
||||
7 c6B 3.8171e-05
|
||||
|
|
@ -1,25 +0,0 @@
|
|||
from Cantera import *
|
||||
# import the bulk phases
|
||||
g, dbulk = importPhases('diamond.cti', ['gas','diamond'])
|
||||
|
||||
# import the interface
|
||||
d = importInterface('diamond.cti', 'diamond_100', phases = [g, dbulk])
|
||||
|
||||
mw = dbulk.molarMasses()[0] #mol. wt. of carbin
|
||||
|
||||
t = g.temperature()
|
||||
p = g.pressure()
|
||||
x = g.moleFractions()
|
||||
ih = g.speciesIndex('H')
|
||||
|
||||
f = open('d.csv', 'w')
|
||||
for n in range (20):
|
||||
x[ih] /= 1.4
|
||||
g.setState_TPX(t, p, x)
|
||||
# integrate the coverage equations to steady state
|
||||
d.advanceCoverages(100.0)
|
||||
cdot = d.netProductionRates(phase = dbulk) [0] #net rate of C(d production /m^2
|
||||
mdot = mw * cdot
|
||||
linear_rate = mdot/dbulk.density()
|
||||
writeCSV(f, [x[ih], rate]+list(d.coverages()))
|
||||
f.close()
|
||||
|
|
@ -1,31 +0,0 @@
|
|||
from Cantera import *
|
||||
import math
|
||||
|
||||
g, dbulk = importPhases('diamond.cti',['gas','diamond'])
|
||||
|
||||
d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk])
|
||||
ns = d.nSpecies()
|
||||
mw = dbulk.molarMasses()[0]
|
||||
|
||||
t = 1200.0
|
||||
x = g.moleFractions()
|
||||
p = 20.0*OneAtm/760.0
|
||||
g.setState_TPX(t, p, x)
|
||||
ih = g.speciesIndex('H')
|
||||
|
||||
xh0 = x[ih]
|
||||
f = open('d.csv','w')
|
||||
#writeCSV(f, ['H mole Fraction', 'Rate']+d.speciesNames())
|
||||
for n in range(20):
|
||||
x[ih] /= 1.4
|
||||
g.setState_TPX(t, p, x)
|
||||
d.advanceCoverages(10.0)
|
||||
cdot = d.netProductionRates(phase = dbulk)[0]
|
||||
mdot = mw*cdot
|
||||
rate = mdot/dbulk.density()
|
||||
print x[ih], rate*1.0e6*3600.0
|
||||
writeCSV(f,[x[ih],rate]+list(d.coverages()))
|
||||
f.close()
|
||||
|
||||
|
||||
|
||||
Loading…
Add table
Reference in a new issue