7523022d71
Replace data/inputs/diamond.cti with test_problems version that has more information. This results in a change in the default pressure and mole fractions of the gas phase, which in turn changes the result of one of the regression tests. This is fixed by setting the composition and pressure of the gas phase in the test to their original values. The default state from the CTI file matches from the paper. In addition, there was a difference in the reversibility of reaction u between the files. Since the thermo for C(d) specifies that the reaction is irreversible, this is the sense of the reaction that is chosen. Include plotting in the diamond_cvd.py and use open properly.
449 lines
13 KiB
XML
449 lines
13 KiB
XML
<?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">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">298.15</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">298.15</t0>
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<h0 units="kcal/mol">51.7</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">298.15</t0>
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<h0 units="kcal/mol">46.1</h0>
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<s0 units="cal/mol/K">19.9</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">298.15</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>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">298.15</t0>
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<h0 units="kcal/mol">26.9</h0>
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<s0 units="cal/mol/K">40.3</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>C:1 H:3 </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="kcal/mol">65.8</h0>
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<s0 units="cal/mol/K">40.1</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>C:1 H:3 </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="kcal/mol">53.3</h0>
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<s0 units="cal/mol/K">38.9</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">298.15</t0>
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<h0 units="kcal/mol">90.0</h0>
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<s0 units="cal/mol/K">18.4</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>C:1 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">298.15</t0>
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<h0 units="kcal/mol">40.9</h0>
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<s0 units="cal/mol/K">26.9</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>c6HH:1.0 H:1</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>H:1 c6H*:1.0</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>CH3:1 c6H*:1.0</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>c6*M:1.0 H2:1</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>c6*M:1.0 H:1</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>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 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>H:1 c6HM*:1.0</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>H:1 c6HM*:1.0</reactants>
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<products>CH3:1 c6H*:1.0</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>H:1 c6HM*:1.0</reactants>
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<products>c6B:1.0 H2:1</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>c6*M:1.0 H:1</reactants>
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<products>c6B:1.0 H2:1</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>c6HH:1.0 H:1</reactants>
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<products>c6*H:1.0 H2:1</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>H:1 c6H*:1.0</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>
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<reactants>H:1 c6**:1.0</reactants>
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<products>c6*H:1.0</products>
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</reaction>
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<!-- reaction 0018 -->
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<reaction reversible="yes" type="surface" id="0018">
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<equation>c6** + CH3 [=] c6*M</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>CH3:1 c6**:1.0</reactants>
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<products>c6*M:1.0</products>
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</reaction>
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<!-- reaction 0019 -->
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<reaction reversible="yes" type="surface" id="0019">
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<equation>c6H* [=] c6*H</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>c6H*:1.0</reactants>
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<products>c6*H:1.0</products>
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</reaction>
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<!-- reaction 0020 -->
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<reaction reversible="no" type="surface" id="0020">
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<equation>c6B =] c6HH + C(d)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+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>c6B:1.0</reactants>
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<products>c6HH:1.0 C(d):1</products>
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</reaction>
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</reactionData>
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</ctml>
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