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cantera/test_problems/diamondSurf/diamond_blessed.xml
Dave Goodwin 9bd690ae04 Prerelease_1_6_0_branch merged into trunk
2005-06-18 16:58:39 +00:00

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<?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>
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