mirror of
https://github.com/Cantera/cantera.git
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957dd2414b
Prior to this fix, third body efficiencies were erroneously specified for third body reactions with explicit collision partners (see #1415).
220 lines
7.7 KiB
XML
220 lines
7.7 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 Ar</elementArray>
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<speciesArray datasrc="#species_data">
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H R1A R1B P1 R2
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SP)X</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species R1A -->
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<species name="R1A">
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<atomArray>H:4 C:1 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species R1B -->
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<species name="R1B">
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<atomArray>H:4 C:1 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species P1 -->
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<species name="P1">
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<atomArray>H:7 C:2 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species R2 -->
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<species name="R2">
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<atomArray>H:7 C:2 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SP)X -->
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<species name="SP)X">
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<atomArray>H:3 C:1 </atomArray>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
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</NASA>
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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 0001a -->
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<reaction duplicate="yes" reversible="yes" type="threeBody" id="0001">
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<equation>R1A + R1B + M [=] P1 + H + M</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.000000E+13</A>
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<b>-2.0</b>
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<E units="cal/mol">1900.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>R1B:1 R1A:1.0</reactants>
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<products>H:1 P1:1.0</products>
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</reaction>
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<!-- reaction 0001b -->
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<reaction duplicate="yes" reversible="yes" type="threeBody" id="0001">
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<equation>R1A + R1B + R2 [=] P1 + H + R2</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.000000E+13</A>
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<b>-2.0</b>
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<E units="cal/mol">1900.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>R1B:1 R1A:1.0</reactants>
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<products>H:1 P1:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction duplicate="yes" reversible="yes" type="falloff" id="0002">
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<equation>R1A + R1B (+ M) [=] P1 + H (+ M)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+15</A>
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<b>-2.0</b>
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<E units="cal/mol">1000.000000</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A>4.000000E+19</A>
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<b>-3.0</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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<efficiencies default="1.0">SP)X:0.0 R2:0.0</efficiencies>
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<falloff type="Lindemann"/>
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</rateCoeff>
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<reactants>R1B:1 R1A:1.0</reactants>
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<products>H:1 P1:1.0</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction duplicate="yes" reversible="yes" type="falloff" id="0003">
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<equation>R1A + R1B (+ R2) [=] P1 + H (+ R2)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.000000E+15</A>
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<b>-3.0</b>
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<E units="cal/mol">1200.000000</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A>3.000000E+19</A>
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<b>-2.0</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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<efficiencies default="0.0">R2:1.0</efficiencies>
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<falloff type="Lindemann"/>
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</rateCoeff>
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<reactants>R1B:1 R1A:1.0</reactants>
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<products>H:1 P1:1.0</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction duplicate="yes" reversible="yes" type="falloff" id="0004">
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<equation>R1A + R1B (+ SP)X) [=] P1 + H (+ SP)X)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>3.000000E+15</A>
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<b>-1.0</b>
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<E units="cal/mol">1400.000000</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A>1.000000E+19</A>
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<b>-1.0</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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<efficiencies default="0.0">SP)X:1.0</efficiencies>
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<falloff type="Lindemann"/>
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</rateCoeff>
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<reactants>R1B:1 R1A:1.0</reactants>
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<products>H:1 P1:1.0</products>
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</reaction>
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</reactionData>
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</ctml>
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