Updated file so test would pass
This commit is contained in:
Harry Moffat
parent
acee5551e0
commit
8cd8b97900
1 changed files with 152 additions and 151 deletions
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@ -1,10 +1,11 @@
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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 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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<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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@ -15,7 +16,7 @@
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<transport model="None"/>
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</phase>
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<!-- phase diamond -->
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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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@ -26,9 +27,9 @@
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<kinetics model="none"/>
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</phase>
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<!-- phase diamond_100 -->
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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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<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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@ -43,402 +44,402 @@
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<phaseArray>gas diamond</phaseArray>
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</phase>
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<!-- species definitions -->
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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 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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<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 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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<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 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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<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 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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<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 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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<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 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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<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 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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<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 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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<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 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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<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 id="0001" reversible="yes" type="surface">
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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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<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</reactants>
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<products>H2:1 c6H*:1</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction id="0002" reversible="yes" type="surface">
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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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<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 H:1</reactants>
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<products>c6HH:1</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction id="0003" reversible="yes" type="surface">
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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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<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 CH3:1</reactants>
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<products>c6HM:1</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction id="0004" reversible="yes" type="surface">
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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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<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</reactants>
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<products>H2:1 c6*M:1</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction id="0005" reversible="yes" type="surface">
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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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<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</reactants>
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<products>c6HM:1</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction id="0006" reversible="yes" type="surface">
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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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<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</reactants>
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<products>H2:1 c6HM*:1</products>
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</reaction>
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<!-- reaction 0007 -->
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<reaction id="0007" reversible="yes" type="surface">
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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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||||
<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 H:1</reactants>
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<products>c6HM:1</products>
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</reaction>
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<!-- reaction 0008 -->
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<reaction id="0008" reversible="yes" type="surface">
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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>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
<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</reactants>
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<products>c6*M:1</products>
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</reaction>
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<!-- reaction 0009 -->
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<reaction id="0009" reversible="yes" type="surface">
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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>
|
||||
<Arrhenius>
|
||||
<A> 3.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
<A>3.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
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||||
</rateCoeff>
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||||
<reactants>c6HM*:1 H:1</reactants>
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<products>c6H*:1 CH3:1</products>
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</reaction>
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<!-- reaction 0010 -->
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<reaction id="0010" reversible="yes" type="surface">
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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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<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 H:1</reactants>
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<products>H2:1 c6B:1</products>
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</reaction>
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<!-- reaction 0011 -->
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<reaction id="0011" reversible="yes" type="surface">
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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>
|
||||
<E units="kcal/mol">7.700000</E>
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||||
<A>2.800000E+04</A>
|
||||
<b>2.0</b>
|
||||
<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</reactants>
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<products>H2:1 c6B:1</products>
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</reaction>
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<!-- reaction 0012 -->
|
||||
<reaction id="0012" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6HH:1</reactants>
|
||||
<products>H2:1 c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction id="0013" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1 H:1</reactants>
|
||||
<products>c6HH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction id="0014" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.300000E+11</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">7.300000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1 H:1</reactants>
|
||||
<products>H2:1 c6**:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction id="0015" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1</reactants>
|
||||
<products>c6H*:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction id="0016" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>4.500000E+03</A>
|
||||
<b>2.0</b>
|
||||
<E units="kcal/mol">5.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6*H:1 H:1</reactants>
|
||||
<products>H2:1 c6**:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction id="0017" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 c6**:1</reactants>
|
||||
<products>c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction id="0018" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>5.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>CH3:1 c6**:1</reactants>
|
||||
<products>c6*M:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction id="0019" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.000000E+08</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6H*:1</reactants>
|
||||
<products>c6*H:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction id="0020" reversible="yes" type="surface">
|
||||
<!-- 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>
|
||||
<A>1.000000E+09</A>
|
||||
<b>0.0</b>
|
||||
<E units="kcal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>c6B:1</reactants>
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue