4877 lines
No EOL
177 KiB
XML
Executable file
4877 lines
No EOL
177 KiB
XML
Executable file
<?xml version="1.0"?>
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<ctml>
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<!-- generated from gri30.inp by ck2ctml. -->
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<!-- transport data from ../transport/gri30_tran.dat. -->
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<phase id="gri30">
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<state>
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<temperature units="K">300</temperature>
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<pressure units="atm">1</pressure>
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<moleFractions>H2:1.0</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<elementArray datasrc="elements.xml"> O H C N Ar </elementArray>
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<speciesArray datasrc="#gri30_species_data">
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H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
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C3H8 CH2CHO CH3CHO
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</speciesArray>
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<reactionArray datasrc="#gri30_rxn_data">
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<include max="325" min="1" prefix="gri30_rxn_"/>
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</reactionArray>
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<kinetics model="GasKinetics"/>
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<transport model="Mix"/>
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</phase>
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<!-- transport data from ../transport/gri30_tran.dat. -->
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<phase id="gri30_hw">
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<state>
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<temperature units="K">300</temperature>
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<pressure units="atm">1</pressure>
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<moleFractions>H2:1.0</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<elementArray datasrc="elements.xml"> O H C N Ar </elementArray>
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<speciesArray datasrc="#gri30_species_data">
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H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
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C3H8 CH2CHO CH3CHO
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</speciesArray>
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<reactionArray datasrc="#gri30_rxn_data">
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<include max="325" min="1" prefix="gri30_rxn_"/>
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</reactionArray>
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<kinetics model="GRI30"/>
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<transport model="Mix"/>
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</phase>
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<!-- species data -->
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<speciesData id="gri30_species_data">
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<!-- H2 -->
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<species id="gri30_s_H2" name="H2">
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<note>TPIS78</note>
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<atomArray> H:2 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">3.800000000E+001</float>
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<float title="LJ_diameter" units="A">2.920000000E+000</float>
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<float title="polarizability" units="A^3">7.900000000E-001</float>
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<float title="rotRelax">2.800000000E+002</float>
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</transport>
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</species>
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<!-- H -->
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<species id="gri30_s_H" name="H">
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<note>L 7/88</note>
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<atomArray> H:1 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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2.500000000E+000, 7.053328190E-013, -1.995919640E-015,
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2.300816320E-018, -9.277323320E-022, 2.547365990E+004,
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-4.466828530E-001
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</floatArray>
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<floatArray size="7" title="high">
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2.500000010E+000, -2.308429730E-011, 1.615619480E-014,
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-4.735152350E-018, 4.981973570E-022, 2.547365990E+004,
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-4.466829140E-001
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">atom</string>
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<float title="LJ_welldepth" units="Kelvin">1.450000000E+002</float>
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<float title="LJ_diameter" units="A">2.050000000E+000</float>
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</transport>
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</species>
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<!-- O -->
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<species id="gri30_s_O" name="O">
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<note>L 1/90</note>
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<atomArray> O:1 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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3.168267100E+000, -3.279318840E-003, 6.643063960E-006,
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-6.128066240E-009, 2.112659710E-012, 2.912225920E+004,
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2.051933460E+000
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</floatArray>
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<floatArray size="7" title="high">
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2.569420780E+000, -8.597411370E-005, 4.194845890E-008,
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-1.001777990E-011, 1.228336910E-015, 2.921757910E+004,
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4.784338640E+000
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">atom</string>
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<float title="LJ_welldepth" units="Kelvin">8.000000000E+001</float>
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<float title="LJ_diameter" units="A">2.750000000E+000</float>
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</transport>
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</species>
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<!-- O2 -->
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<species id="gri30_s_O2" name="O2">
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<note>TPIS89</note>
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<atomArray> O:2 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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3.782456360E+000, -2.996734160E-003, 9.847302010E-006,
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-9.681295090E-009, 3.243728370E-012, -1.063943560E+003,
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3.657675730E+000
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</floatArray>
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<floatArray size="7" title="high">
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3.282537840E+000, 1.483087540E-003, -7.579666690E-007,
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2.094705550E-010, -2.167177940E-014, -1.088457720E+003,
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5.453231290E+000
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">1.074000000E+002</float>
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<float title="LJ_diameter" units="A">3.458000000E+000</float>
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<float title="polarizability" units="A^3">1.600000000E+000</float>
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<float title="rotRelax">3.800000000E+000</float>
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</transport>
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</species>
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<!-- OH -->
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<species id="gri30_s_OH" name="OH">
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<note>RUS 78</note>
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<atomArray> O:1 H:1 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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3.992015430E+000, -2.401317520E-003, 4.617938410E-006,
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-3.881133330E-009, 1.364114700E-012, 3.615080560E+003,
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-1.039254580E-001
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</floatArray>
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<floatArray size="7" title="high">
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3.092887670E+000, 5.484297160E-004, 1.265052280E-007,
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-8.794615560E-011, 1.174123760E-014, 3.858657000E+003,
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4.476696100E+000
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">8.000000000E+001</float>
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<float title="LJ_diameter" units="A">2.750000000E+000</float>
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</transport>
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</species>
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<!-- H2O -->
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<species id="gri30_s_H2O" name="H2O">
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<note>L 8/89</note>
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<atomArray> H:2 O:1 </atomArray>
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<thermo>
|
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low">
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4.198640560E+000, -2.036434100E-003, 6.520402110E-006,
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-5.487970620E-009, 1.771978170E-012, -3.029372670E+004,
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-8.490322080E-001
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</floatArray>
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<floatArray size="7" title="high">
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3.033992490E+000, 2.176918040E-003, -1.640725180E-007,
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-9.704198700E-011, 1.682009920E-014, -3.000429710E+004,
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4.966770100E+000
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</floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">nonlinear</string>
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<float title="LJ_welldepth" units="Kelvin">5.724000000E+002</float>
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<float title="LJ_diameter" units="A">2.605000000E+000</float>
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<float title="dipoleMoment" units="Debye">1.844000000E+000</float>
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<float title="rotRelax">4.000000000E+000</float>
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</transport>
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</species>
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|
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<!-- HO2 -->
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<species id="gri30_s_HO2" name="HO2">
|
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<note>L 5/89</note>
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<atomArray> H:1 O:2 </atomArray>
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<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.301798010E+000, -4.749120510E-003, 2.115828910E-005,
|
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-2.427638940E-008, 9.292251240E-012, 2.948080400E+002,
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3.716662450E+000
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</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.017210900E+000, 2.239820130E-003, -6.336581500E-007,
|
|
1.142463700E-010, -1.079085350E-014, 1.118567130E+002,
|
|
3.785102150E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.074000000E+002</float>
|
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<float title="LJ_diameter" units="A">3.458000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- H2O2 -->
|
|
<species id="gri30_s_H2O2" name="H2O2">
|
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<note>L 7/88</note>
|
|
<atomArray> H:2 O:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.276112690E+000, -5.428224170E-004, 1.673357010E-005,
|
|
-2.157708130E-008, 8.624543630E-012, -1.770258210E+004,
|
|
3.435050740E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.165002850E+000, 4.908316940E-003, -1.901392250E-006,
|
|
3.711859860E-010, -2.879083050E-014, -1.786178770E+004,
|
|
2.916156620E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.074000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.458000000E+000</float>
|
|
<float title="rotRelax">3.800000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C -->
|
|
<species id="gri30_s_C" name="C">
|
|
<note>L11/88</note>
|
|
<atomArray> C:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.554239550E+000, -3.215377240E-004, 7.337922450E-007,
|
|
-7.322348890E-010, 2.665214460E-013, 8.544388320E+004,
|
|
4.531308480E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.492668880E+000, 4.798892840E-005, -7.243350200E-008,
|
|
3.742910290E-011, -4.872778930E-015, 8.545129530E+004,
|
|
4.801503730E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">atom</string>
|
|
<float title="LJ_welldepth" units="Kelvin">7.140000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.298000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH -->
|
|
<species id="gri30_s_CH" name="CH">
|
|
<note>TPIS79</note>
|
|
<atomArray> C:1 H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.489816650E+000, 3.238355410E-004, -1.688990650E-006,
|
|
3.162173270E-009, -1.406090670E-012, 7.079729340E+004,
|
|
2.084011080E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.878464730E+000, 9.709136810E-004, 1.444456550E-007,
|
|
-1.306878490E-010, 1.760793830E-014, 7.101243640E+004,
|
|
5.484979990E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">8.000000000E+001</float>
|
|
<float title="LJ_diameter" units="A">2.750000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2 -->
|
|
<species id="gri30_s_CH2" name="CH2">
|
|
<note>L S/93</note>
|
|
<atomArray> C:1 H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.762678670E+000, 9.688721430E-004, 2.794898410E-006,
|
|
-3.850911530E-009, 1.687417190E-012, 4.600404010E+004,
|
|
1.562531850E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.874101130E+000, 3.656392920E-003, -1.408945970E-006,
|
|
2.601795490E-010, -1.877275670E-014, 4.626360400E+004,
|
|
6.171193240E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.440000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.800000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2(S) -->
|
|
<species id="gri30_s_CH2(S)" name="CH2(S)">
|
|
<note>L S/93</note>
|
|
<atomArray> C:1 H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.198604110E+000, -2.366614190E-003, 8.232962200E-006,
|
|
-6.688159810E-009, 1.943147370E-012, 5.049681630E+004,
|
|
-7.691189670E-001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.292038420E+000, 4.655886370E-003, -2.011919470E-006,
|
|
4.179060000E-010, -3.397163650E-014, 5.092599970E+004,
|
|
8.626501690E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.440000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.800000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH3 -->
|
|
<species id="gri30_s_CH3" name="CH3">
|
|
<note>L11/89</note>
|
|
<atomArray> C:1 H:3 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.673590400E+000, 2.010951750E-003, 5.730218560E-006,
|
|
-6.871174250E-009, 2.543857340E-012, 1.644499880E+004,
|
|
1.604564330E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.285717720E+000, 7.239900370E-003, -2.987143480E-006,
|
|
5.956846440E-010, -4.671543940E-014, 1.677558430E+004,
|
|
8.480071790E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.440000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.800000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH4 -->
|
|
<species id="gri30_s_CH4" name="CH4">
|
|
<note>L 8/88</note>
|
|
<atomArray> C:1 H:4 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
5.149876130E+000, -1.367097880E-002, 4.918005990E-005,
|
|
-4.847430260E-008, 1.666939560E-011, -1.024664760E+004,
|
|
-4.641303760E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
7.485149500E-002, 1.339094670E-002, -5.732858090E-006,
|
|
1.222925350E-009, -1.018152300E-013, -9.468344590E+003,
|
|
1.843731800E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.414000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.746000000E+000</float>
|
|
<float title="polarizability" units="A^3">2.600000000E+000</float>
|
|
<float title="rotRelax">1.300000000E+001</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CO -->
|
|
<species id="gri30_s_CO" name="CO">
|
|
<note>TPIS79</note>
|
|
<atomArray> C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.579533470E+000, -6.103536800E-004, 1.016814330E-006,
|
|
9.070058840E-010, -9.044244990E-013, -1.434408600E+004,
|
|
3.508409280E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.715185610E+000, 2.062527430E-003, -9.988257710E-007,
|
|
2.300530080E-010, -2.036477160E-014, -1.415187240E+004,
|
|
7.818687720E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">9.810000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.650000000E+000</float>
|
|
<float title="polarizability" units="A^3">1.950000000E+000</float>
|
|
<float title="rotRelax">1.800000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CO2 -->
|
|
<species id="gri30_s_CO2" name="CO2">
|
|
<note>L 7/88</note>
|
|
<atomArray> C:1 O:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.356773520E+000, 8.984596770E-003, -7.123562690E-006,
|
|
2.459190220E-009, -1.436995480E-013, -4.837196970E+004,
|
|
9.901052220E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.857460290E+000, 4.414370260E-003, -2.214814040E-006,
|
|
5.234901880E-010, -4.720841640E-014, -4.875916600E+004,
|
|
2.271638060E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.440000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.763000000E+000</float>
|
|
<float title="polarizability" units="A^3">2.650000000E+000</float>
|
|
<float title="rotRelax">2.100000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCO -->
|
|
<species id="gri30_s_HCO" name="HCO">
|
|
<note>L12/89</note>
|
|
<atomArray> H:1 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.221185840E+000, -3.243925320E-003, 1.377994460E-005,
|
|
-1.331440930E-008, 4.337688650E-012, 3.839564960E+003,
|
|
3.394372430E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.772174380E+000, 4.956955260E-003, -2.484456130E-006,
|
|
5.891617780E-010, -5.335087110E-014, 4.011918150E+003,
|
|
9.798344920E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.980000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.590000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2O -->
|
|
<species id="gri30_s_CH2O" name="CH2O">
|
|
<note>L 8/88</note>
|
|
<atomArray> H:2 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.793723150E+000, -9.908333690E-003, 3.732200080E-005,
|
|
-3.792852610E-008, 1.317726520E-011, -1.430895670E+004,
|
|
6.028129000E-001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
1.760690080E+000, 9.200000820E-003, -4.422588130E-006,
|
|
1.006412120E-009, -8.838556400E-014, -1.399583230E+004,
|
|
1.365632300E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.980000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.590000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2OH -->
|
|
<species id="gri30_s_CH2OH" name="CH2OH">
|
|
<note>GUNL93</note>
|
|
<atomArray> C:1 H:3 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.863889180E+000, 5.596723040E-003, 5.932717910E-006,
|
|
-1.045320120E-008, 4.369672780E-012, -3.193913670E+003,
|
|
5.473022430E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.692665690E+000, 8.645767970E-003, -3.751011200E-006,
|
|
7.872346360E-010, -6.485542010E-014, -3.242506270E+003,
|
|
5.810432150E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.170000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.690000000E+000</float>
|
|
<float title="dipoleMoment" units="Debye">1.700000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH3O -->
|
|
<species id="gri30_s_CH3O" name="CH3O">
|
|
<note>121686</note>
|
|
<atomArray> C:1 H:3 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.106204000E+000, 7.216595000E-003, 5.338472000E-006,
|
|
-7.377636000E-009, 2.075610000E-012, 9.786011000E+002,
|
|
1.315217700E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.770799000E+000, 7.871497000E-003, -2.656384000E-006,
|
|
3.944431000E-010, -2.112616000E-014, 1.278325200E+002,
|
|
2.929575000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.170000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.690000000E+000</float>
|
|
<float title="dipoleMoment" units="Debye">1.700000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH3OH -->
|
|
<species id="gri30_s_CH3OH" name="CH3OH">
|
|
<note>L 8/88</note>
|
|
<atomArray> C:1 H:4 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
5.715395820E+000, -1.523091290E-002, 6.524411550E-005,
|
|
-7.108068890E-008, 2.613526980E-011, -2.564276560E+004,
|
|
-1.504098230E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
1.789707910E+000, 1.409382920E-002, -6.365008350E-006,
|
|
1.381710850E-009, -1.170602200E-013, -2.537487470E+004,
|
|
1.450236230E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.818000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.626000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H -->
|
|
<species id="gri30_s_C2H" name="C2H">
|
|
<note>L 1/91</note>
|
|
<atomArray> C:2 H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.889657330E+000, 1.340996110E-002, -2.847695010E-005,
|
|
2.947910450E-008, -1.093315110E-011, 6.683939320E+004,
|
|
6.222964380E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.167806520E+000, 4.752219020E-003, -1.837870770E-006,
|
|
3.041902520E-010, -1.772327700E-014, 6.712106500E+004,
|
|
6.635894750E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.090000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.100000000E+000</float>
|
|
<float title="rotRelax">2.500000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H2 -->
|
|
<species id="gri30_s_C2H2" name="C2H2">
|
|
<note>L 1/91</note>
|
|
<atomArray> C:2 H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
8.086810940E-001, 2.336156290E-002, -3.551718150E-005,
|
|
2.801524370E-008, -8.500729740E-012, 2.642898070E+004,
|
|
1.393970510E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.147569640E+000, 5.961666640E-003, -2.372948520E-006,
|
|
4.674121710E-010, -3.612352130E-014, 2.593599920E+004,
|
|
-1.230281210E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.090000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.100000000E+000</float>
|
|
<float title="rotRelax">2.500000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H3 -->
|
|
<species id="gri30_s_C2H3" name="C2H3">
|
|
<note>L 2/92</note>
|
|
<atomArray> C:2 H:3 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.212466450E+000, 1.514791620E-003, 2.592094120E-005,
|
|
-3.576578470E-008, 1.471508730E-011, 3.485984680E+004,
|
|
8.510540250E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.016724000E+000, 1.033022920E-002, -4.680823490E-006,
|
|
1.017632880E-009, -8.626070410E-014, 3.461287390E+004,
|
|
7.787323780E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.090000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.100000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H4 -->
|
|
<species id="gri30_s_C2H4" name="C2H4">
|
|
<note>L 1/91</note>
|
|
<atomArray> C:2 H:4 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.959201480E+000, -7.570522470E-003, 5.709902920E-005,
|
|
-6.915887530E-008, 2.698843730E-011, 5.089775930E+003,
|
|
4.097330960E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.036111160E+000, 1.464541510E-002, -6.710779150E-006,
|
|
1.472229230E-009, -1.257060610E-013, 4.939886140E+003,
|
|
1.030536930E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.808000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.971000000E+000</float>
|
|
<float title="rotRelax">1.500000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H5 -->
|
|
<species id="gri30_s_C2H5" name="C2H5">
|
|
<note>L12/92</note>
|
|
<atomArray> C:2 H:5 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.306465680E+000, -4.186588920E-003, 4.971428070E-005,
|
|
-5.991266060E-008, 2.305090040E-011, 1.284162650E+004,
|
|
4.707209240E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
1.954656420E+000, 1.739727220E-002, -7.982066680E-006,
|
|
1.752176890E-009, -1.496415760E-013, 1.285752000E+004,
|
|
1.346243430E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.523000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.302000000E+000</float>
|
|
<float title="rotRelax">1.500000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C2H6 -->
|
|
<species id="gri30_s_C2H6" name="C2H6">
|
|
<note>L 8/88</note>
|
|
<atomArray> C:2 H:6 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.291424920E+000, -5.501542700E-003, 5.994382880E-005,
|
|
-7.084662850E-008, 2.686857710E-011, -1.152220550E+004,
|
|
2.666823160E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
1.071881500E+000, 2.168526770E-002, -1.002560670E-005,
|
|
2.214120010E-009, -1.900028900E-013, -1.142639320E+004,
|
|
1.511561070E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.523000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.302000000E+000</float>
|
|
<float title="rotRelax">1.500000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCCO -->
|
|
<species id="gri30_s_HCCO" name="HCCO">
|
|
<note>SRIC91</note>
|
|
<atomArray> H:1 C:2 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="4000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.251721400E+000, 1.765502100E-002, -2.372910100E-005,
|
|
1.727575900E-008, -5.066481100E-012, 2.005944900E+004,
|
|
1.249041700E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.628205800E+000, 4.085340100E-003, -1.593454700E-006,
|
|
2.862605200E-010, -1.940783200E-014, 1.932721500E+004,
|
|
-3.930259500E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.500000000E+002</float>
|
|
<float title="LJ_diameter" units="A">2.500000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2CO -->
|
|
<species id="gri30_s_CH2CO" name="CH2CO">
|
|
<note>L 5/90</note>
|
|
<atomArray> C:2 H:2 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.135836300E+000, 1.811887210E-002, -1.739474740E-005,
|
|
9.343975680E-009, -2.014576150E-012, -7.042918040E+003,
|
|
1.221564800E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.511297320E+000, 9.003597450E-003, -4.169396350E-006,
|
|
9.233458820E-010, -7.948382010E-014, -7.551053110E+003,
|
|
6.322472050E-001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.360000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.970000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCCOH -->
|
|
<species id="gri30_s_HCCOH" name="HCCOH">
|
|
<note>SRI91</note>
|
|
<atomArray> C:2 O:1 H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
1.242373300E+000, 3.107220100E-002, -5.086686400E-005,
|
|
4.313713100E-008, -1.401459400E-011, 8.031614300E+003,
|
|
1.387431900E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.923829100E+000, 6.792360000E-003, -2.565856400E-006,
|
|
4.498784100E-010, -2.994010100E-014, 7.264626000E+003,
|
|
-7.601774200E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.360000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.970000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- N -->
|
|
<species id="gri30_s_N" name="N">
|
|
<note>L 6/88</note>
|
|
<atomArray> N:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.500000000E+000, 0.000000000E+000, 0.000000000E+000,
|
|
0.000000000E+000, 0.000000000E+000, 5.610463700E+004,
|
|
4.193908700E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.415942900E+000, 1.748906500E-004, -1.190236900E-007,
|
|
3.022624500E-011, -2.036098200E-015, 5.613377300E+004,
|
|
4.649609600E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">atom</string>
|
|
<float title="LJ_welldepth" units="Kelvin">7.140000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.298000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NH -->
|
|
<species id="gri30_s_NH" name="NH">
|
|
<note>And94</note>
|
|
<atomArray> N:1 H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.492908500E+000, 3.117919800E-004, -1.489048400E-006,
|
|
2.481644200E-009, -1.035696700E-012, 4.188062900E+004,
|
|
1.848327800E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.783692800E+000, 1.329843000E-003, -4.247804700E-007,
|
|
7.834850100E-011, -5.504447000E-015, 4.212084800E+004,
|
|
5.740779900E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">8.000000000E+001</float>
|
|
<float title="LJ_diameter" units="A">2.650000000E+000</float>
|
|
<float title="rotRelax">4.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NH2 -->
|
|
<species id="gri30_s_NH2" name="NH2">
|
|
<note>And89</note>
|
|
<atomArray> N:1 H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.204002900E+000, -2.106138500E-003, 7.106834800E-006,
|
|
-5.611519700E-009, 1.644071700E-012, 2.188591000E+004,
|
|
-1.418424800E-001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.834742100E+000, 3.207308200E-003, -9.339080400E-007,
|
|
1.370295300E-010, -7.920614400E-015, 2.217195700E+004,
|
|
6.520416300E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">8.000000000E+001</float>
|
|
<float title="LJ_diameter" units="A">2.650000000E+000</float>
|
|
<float title="polarizability" units="A^3">2.260000000E+000</float>
|
|
<float title="rotRelax">4.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NH3 -->
|
|
<species id="gri30_s_NH3" name="NH3">
|
|
<note>J 6/77</note>
|
|
<atomArray> N:1 H:3 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.286027400E+000, -4.660523000E-003, 2.171851300E-005,
|
|
-2.280888700E-008, 8.263804600E-012, -6.741728500E+003,
|
|
-6.253727700E-001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.634452100E+000, 5.666256000E-003, -1.727867600E-006,
|
|
2.386716100E-010, -1.257878600E-014, -6.544695800E+003,
|
|
6.566292800E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.810000000E+002</float>
|
|
<float title="LJ_diameter" units="A">2.920000000E+000</float>
|
|
<float title="dipoleMoment" units="Debye">1.470000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+001</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NNH -->
|
|
<species id="gri30_s_NNH" name="NNH">
|
|
<note>T07/93</note>
|
|
<atomArray> N:2 H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.344692700E+000, -4.849707200E-003, 2.005945900E-005,
|
|
-2.172646400E-008, 7.946953900E-012, 2.879197300E+004,
|
|
2.977941000E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.766754400E+000, 2.891508200E-003, -1.041662000E-006,
|
|
1.684259400E-010, -1.009189600E-014, 2.865069700E+004,
|
|
4.470506700E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">7.140000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.798000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NO -->
|
|
<species id="gri30_s_NO" name="NO">
|
|
<note>RUS 78</note>
|
|
<atomArray> N:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.218476300E+000, -4.638976000E-003, 1.104102200E-005,
|
|
-9.336135400E-009, 2.803577000E-012, 9.844623000E+003,
|
|
2.280846400E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.260605600E+000, 1.191104300E-003, -4.291704800E-007,
|
|
6.945766900E-011, -4.033609900E-015, 9.920974600E+003,
|
|
6.369302700E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">9.753000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.621000000E+000</float>
|
|
<float title="polarizability" units="A^3">1.760000000E+000</float>
|
|
<float title="rotRelax">4.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NO2 -->
|
|
<species id="gri30_s_NO2" name="NO2">
|
|
<note>L 7/88</note>
|
|
<atomArray> N:1 O:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.944031200E+000, -1.585429000E-003, 1.665781200E-005,
|
|
-2.047542600E-008, 7.835056400E-012, 2.896617900E+003,
|
|
6.311991700E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.884754200E+000, 2.172395600E-003, -8.280690600E-007,
|
|
1.574751000E-010, -1.051089500E-014, 2.316498300E+003,
|
|
-1.174169500E-001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.000000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.500000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- N2O -->
|
|
<species id="gri30_s_N2O" name="N2O">
|
|
<note>L 7/88</note>
|
|
<atomArray> N:2 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.257150200E+000, 1.130472800E-002, -1.367131900E-005,
|
|
9.681980600E-009, -2.930718200E-012, 8.741774400E+003,
|
|
1.075799200E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
4.823072900E+000, 2.627025100E-003, -9.585087400E-007,
|
|
1.600071200E-010, -9.775230300E-015, 8.073404800E+003,
|
|
-2.201720700E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.324000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.828000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HNO -->
|
|
<species id="gri30_s_HNO" name="HNO">
|
|
<note>And93</note>
|
|
<atomArray> H:1 N:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.533491600E+000, -5.669617100E-003, 1.847320700E-005,
|
|
-1.713709400E-008, 5.545457300E-012, 1.154829700E+004,
|
|
1.749841700E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.979250900E+000, 3.494405900E-003, -7.854977800E-007,
|
|
5.747959400E-011, -1.933591600E-016, 1.175058200E+004,
|
|
8.606372800E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.167000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.492000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CN -->
|
|
<species id="gri30_s_CN" name="CN">
|
|
<note>HBH92</note>
|
|
<atomArray> C:1 N:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
3.612935100E+000, -9.555132700E-004, 2.144297700E-006,
|
|
-3.151632300E-010, -4.643035600E-013, 5.170834000E+004,
|
|
3.980499500E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.745980500E+000, 4.345077500E-005, 2.970598400E-007,
|
|
-6.865180600E-011, 4.413417300E-015, 5.153618800E+004,
|
|
2.786760100E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">7.500000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.856000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCN -->
|
|
<species id="gri30_s_HCN" name="HCN">
|
|
<note>GRI/98</note>
|
|
<atomArray> H:1 C:1 N:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.258988600E+000, 1.005117000E-002, -1.335176300E-005,
|
|
1.009234900E-008, -3.008902800E-012, 1.471263300E+004,
|
|
8.916441900E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
3.802239200E+000, 3.146422800E-003, -1.063218500E-006,
|
|
1.661975700E-010, -9.799757000E-015, 1.440729200E+004,
|
|
1.575460100E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">5.690000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.630000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- H2CN -->
|
|
<species id="gri30_s_H2CN" name="H2CN">
|
|
<note>41687</note>
|
|
<atomArray> H:2 C:1 N:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="4000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.851661000E+000, 5.695233100E-003, 1.071140000E-006,
|
|
-1.622612000E-009, -2.351108100E-013, 2.863782000E+004,
|
|
8.992751100E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.209703000E+000, 2.969291100E-003, -2.855589100E-007,
|
|
-1.635550000E-010, 3.043258900E-014, 2.767710900E+004,
|
|
-4.444478000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">5.690000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.630000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCNN -->
|
|
<species id="gri30_s_HCNN" name="HCNN">
|
|
<note>SRI/94</note>
|
|
<atomArray> C:1 N:2 H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.524319400E+000, 1.596061900E-002, -1.881635400E-005,
|
|
1.212554000E-008, -3.235737800E-012, 5.426198400E+004,
|
|
1.167587000E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.894636200E+000, 3.989595900E-003, -1.598238000E-006,
|
|
2.924939500E-010, -2.009468600E-014, 5.345294100E+004,
|
|
-5.103050200E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.500000000E+002</float>
|
|
<float title="LJ_diameter" units="A">2.500000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HCNO -->
|
|
<species id="gri30_s_HCNO" name="HCNO">
|
|
<note>BDEA94</note>
|
|
<atomArray> H:1 N:1 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1382" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.647279890E+000, 1.275053420E-002, -1.047942360E-005,
|
|
4.414328360E-009, -7.575214660E-013, 1.929902520E+004,
|
|
1.073329720E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
6.598604560E+000, 3.027786260E-003, -1.077043460E-006,
|
|
1.716665280E-010, -1.014393910E-014, 1.796613390E+004,
|
|
-1.033065990E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.324000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.828000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HOCN -->
|
|
<species id="gri30_s_HOCN" name="HOCN">
|
|
<note>BDEA94</note>
|
|
<atomArray> H:1 N:1 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1368" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
3.786049520E+000, 6.886679220E-003, -3.214878640E-006,
|
|
5.171957670E-010, 1.193607880E-014, -2.826984000E+003,
|
|
5.632921620E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.897848850E+000, 3.167893930E-003, -1.118010640E-006,
|
|
1.772431440E-010, -1.043391770E-014, -3.706533310E+003,
|
|
-6.181678250E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.324000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.828000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- HNCO -->
|
|
<species id="gri30_s_HNCO" name="HNCO">
|
|
<note>BDEA94</note>
|
|
<atomArray> H:1 N:1 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1478" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
3.630963170E+000, 7.302823570E-003, -2.280500030E-006,
|
|
-6.612712980E-010, 3.622357520E-013, -1.558736360E+004,
|
|
6.194577270E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
6.223951340E+000, 3.178640040E-003, -1.093787550E-006,
|
|
1.707351630E-010, -9.950219550E-015, -1.665993440E+004,
|
|
-8.382247410E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.324000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.828000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- NCO -->
|
|
<species id="gri30_s_NCO" name="NCO">
|
|
<note>EA 93</note>
|
|
<atomArray> N:1 C:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
2.826930800E+000, 8.805168800E-003, -8.386613400E-006,
|
|
4.801696400E-009, -1.331359500E-012, 1.468247700E+004,
|
|
9.550464600E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.152184500E+000, 2.305176100E-003, -8.803315300E-007,
|
|
1.478909800E-010, -9.097799600E-015, 1.400412300E+004,
|
|
-2.544266000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.324000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.828000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- N2 -->
|
|
<species id="gri30_s_N2" name="N2">
|
|
<note>121286</note>
|
|
<atomArray> N:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
3.298677000E+000, 1.408240400E-003, -3.963222000E-006,
|
|
5.641515000E-009, -2.444854000E-012, -1.020899900E+003,
|
|
3.950372000E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.926640000E+000, 1.487976800E-003, -5.684760000E-007,
|
|
1.009703800E-010, -6.753351000E-015, -9.227977000E+002,
|
|
5.980528000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">linear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">9.753000000E+001</float>
|
|
<float title="LJ_diameter" units="A">3.621000000E+000</float>
|
|
<float title="polarizability" units="A^3">1.760000000E+000</float>
|
|
<float title="rotRelax">4.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- AR -->
|
|
<species id="gri30_s_AR" name="AR">
|
|
<note>120186</note>
|
|
<atomArray> Ar:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
2.500000000E+000, 0.000000000E+000, 0.000000000E+000,
|
|
0.000000000E+000, 0.000000000E+000, -7.453750000E+002,
|
|
4.366000000E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
2.500000000E+000, 0.000000000E+000, 0.000000000E+000,
|
|
0.000000000E+000, 0.000000000E+000, -7.453750000E+002,
|
|
4.366000000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">atom</string>
|
|
<float title="LJ_welldepth" units="Kelvin">1.365000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.330000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C3H7 -->
|
|
<species id="gri30_s_C3H7" name="C3H7">
|
|
<note>L 9/84</note>
|
|
<atomArray> C:3 H:7 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
1.051551800E+000, 2.599198000E-002, 2.380054000E-006,
|
|
-1.960956900E-008, 9.373247000E-012, 1.063186300E+004,
|
|
2.112255900E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
7.702698700E+000, 1.604420300E-002, -5.283322000E-006,
|
|
7.629859000E-010, -3.939228400E-014, 8.298433600E+003,
|
|
-1.548018000E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.668000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.982000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- C3H8 -->
|
|
<species id="gri30_s_C3H8" name="C3H8">
|
|
<note>L 4/85</note>
|
|
<atomArray> C:3 H:8 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
9.335538100E-001, 2.642457900E-002, 6.105972700E-006,
|
|
-2.197749900E-008, 9.514925300E-012, -1.395852000E+004,
|
|
1.920169100E+001
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
7.534136800E+000, 1.887223900E-002, -6.271849100E-006,
|
|
9.147564900E-010, -4.783806900E-014, -1.646751600E+004,
|
|
-1.789234900E+001
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">2.668000000E+002</float>
|
|
<float title="LJ_diameter" units="A">4.982000000E+000</float>
|
|
<float title="rotRelax">1.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH2CHO -->
|
|
<species id="gri30_s_CH2CHO" name="CH2CHO">
|
|
<note>SAND86</note>
|
|
<atomArray> O:1 H:3 C:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
|
<floatArray size="7" title="low">
|
|
3.409062000E+000, 1.073857400E-002, 1.891492000E-006,
|
|
-7.158583000E-009, 2.867385000E-012, 1.521476600E+003,
|
|
9.558290000E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.975670000E+000, 8.130591000E-003, -2.743624000E-006,
|
|
4.070304000E-010, -2.176017000E-014, 4.903218000E+002,
|
|
-5.045251000E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.360000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.970000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- CH3CHO -->
|
|
<species id="gri30_s_CH3CHO" name="CH3CHO">
|
|
<note>L 8/88</note>
|
|
<atomArray> C:2 H:4 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="6000" Tmid="1000" Tmin="200">
|
|
<floatArray size="7" title="low">
|
|
4.729459500E+000, -3.193285800E-003, 4.753492100E-005,
|
|
-5.745861100E-008, 2.193111200E-011, -2.157287800E+004,
|
|
4.103015900E+000
|
|
</floatArray>
|
|
<floatArray size="7" title="high">
|
|
5.404110800E+000, 1.172305900E-002, -4.226313700E-006,
|
|
6.837245100E-010, -4.098486300E-014, -2.259312200E+004,
|
|
-3.480791700E+000
|
|
</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport>
|
|
<string title="geometry">nonlinear</string>
|
|
<float title="LJ_welldepth" units="Kelvin">4.360000000E+002</float>
|
|
<float title="LJ_diameter" units="A">3.970000000E+000</float>
|
|
<float title="rotRelax">2.000000000E+000</float>
|
|
</transport>
|
|
</species>
|
|
</speciesData>
|
|
|
|
<!-- reaction data -->
|
|
<reactionData id="gri30_rxn_data">
|
|
|
|
<!-- gri30 reaction 1 -->
|
|
<reaction id="gri30_rxn_1" reversible="yes" type="threeBody">
|
|
<equation>2 O + M [=] O2 + M</equation>
|
|
<reactants> O:2 </reactants>
|
|
<products> O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">1.2e+017 -1 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 2 -->
|
|
<reaction id="gri30_rxn_2" reversible="yes" type="threeBody">
|
|
<equation>O + H + M [=] OH + M</equation>
|
|
<reactants> O:1 H:1 </reactants>
|
|
<products> OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">5e+017 -1 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 3 -->
|
|
<reaction id="gri30_rxn_3" reversible="yes">
|
|
<equation>O + H2 [=] H + OH</equation>
|
|
<reactants> O:1 H2:1 </reactants>
|
|
<products> H:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">38700 2.7 6260</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 4 -->
|
|
<reaction id="gri30_rxn_4" reversible="yes">
|
|
<equation>O + HO2 [=] OH + O2</equation>
|
|
<reactants> O:1 HO2:1 </reactants>
|
|
<products> OH:1 O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 5 -->
|
|
<reaction id="gri30_rxn_5" reversible="yes">
|
|
<equation>O + H2O2 [=] OH + HO2</equation>
|
|
<reactants> O:1 H2O2:1 </reactants>
|
|
<products> OH:1 HO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.63e+006 2 4000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 6 -->
|
|
<reaction id="gri30_rxn_6" reversible="yes">
|
|
<equation>O + CH [=] H + CO</equation>
|
|
<reactants> O:1 CH:1 </reactants>
|
|
<products> H:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.7e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 7 -->
|
|
<reaction id="gri30_rxn_7" reversible="yes">
|
|
<equation>O + CH2 [=] H + HCO</equation>
|
|
<reactants> O:1 CH2:1 </reactants>
|
|
<products> H:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 8 -->
|
|
<reaction id="gri30_rxn_8" reversible="yes">
|
|
<equation>O + CH2(S) [=] H2 + CO</equation>
|
|
<reactants> O:1 CH2(S):1 </reactants>
|
|
<products> H2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 9 -->
|
|
<reaction id="gri30_rxn_9" reversible="yes">
|
|
<equation>O + CH2(S) [=] H + HCO</equation>
|
|
<reactants> O:1 CH2(S):1 </reactants>
|
|
<products> H:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 10 -->
|
|
<reaction id="gri30_rxn_10" reversible="yes">
|
|
<equation>O + CH3 [=] H + CH2O</equation>
|
|
<reactants> O:1 CH3:1 </reactants>
|
|
<products> H:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.06e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 11 -->
|
|
<reaction id="gri30_rxn_11" reversible="yes">
|
|
<equation>O + CH4 [=] OH + CH3</equation>
|
|
<reactants> O:1 CH4:1 </reactants>
|
|
<products> OH:1 CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.02e+009 1.5 8600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 12 -->
|
|
<reaction id="gri30_rxn_12" reversible="yes" type="falloff">
|
|
<equation>O + CO (+ M) [=] CO2 (+ M)</equation>
|
|
<reactants> O:1 CO:1 </reactants>
|
|
<products> CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.8e+010 0 2385</Arrhenius>
|
|
<Arrhenius order="3">6.02e+014 0 3000</Arrhenius>
|
|
<falloff type="Lindemann"/>
|
|
<efficiencies default="1">
|
|
AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 13 -->
|
|
<reaction id="gri30_rxn_13" reversible="yes">
|
|
<equation>O + HCO [=] OH + CO</equation>
|
|
<reactants> O:1 HCO:1 </reactants>
|
|
<products> OH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 14 -->
|
|
<reaction id="gri30_rxn_14" reversible="yes">
|
|
<equation>O + HCO [=] H + CO2</equation>
|
|
<reactants> O:1 HCO:1 </reactants>
|
|
<products> H:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 15 -->
|
|
<reaction id="gri30_rxn_15" reversible="yes">
|
|
<equation>O + CH2O [=] OH + HCO</equation>
|
|
<reactants> O:1 CH2O:1 </reactants>
|
|
<products> OH:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.9e+013 0 3540</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 16 -->
|
|
<reaction id="gri30_rxn_16" reversible="yes">
|
|
<equation>O + CH2OH [=] OH + CH2O</equation>
|
|
<reactants> O:1 CH2OH:1 </reactants>
|
|
<products> OH:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 17 -->
|
|
<reaction id="gri30_rxn_17" reversible="yes">
|
|
<equation>O + CH3O [=] OH + CH2O</equation>
|
|
<reactants> O:1 CH3O:1 </reactants>
|
|
<products> OH:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 18 -->
|
|
<reaction id="gri30_rxn_18" reversible="yes">
|
|
<equation>O + CH3OH [=] OH + CH2OH</equation>
|
|
<reactants> O:1 CH3OH:1 </reactants>
|
|
<products> OH:1 CH2OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">388000 2.5 3100</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 19 -->
|
|
<reaction id="gri30_rxn_19" reversible="yes">
|
|
<equation>O + CH3OH [=] OH + CH3O</equation>
|
|
<reactants> O:1 CH3OH:1 </reactants>
|
|
<products> OH:1 CH3O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">130000 2.5 5000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 20 -->
|
|
<reaction id="gri30_rxn_20" reversible="yes">
|
|
<equation>O + C2H [=] CH + CO</equation>
|
|
<reactants> O:1 C2H:1 </reactants>
|
|
<products> CH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 21 -->
|
|
<reaction id="gri30_rxn_21" reversible="yes">
|
|
<equation>O + C2H2 [=] H + HCCO</equation>
|
|
<reactants> O:1 C2H2:1 </reactants>
|
|
<products> H:1 HCCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.35e+007 2 1900</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 22 -->
|
|
<reaction id="gri30_rxn_22" reversible="yes">
|
|
<equation>O + C2H2 [=] OH + C2H</equation>
|
|
<reactants> O:1 C2H2:1 </reactants>
|
|
<products> OH:1 C2H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.6e+019 -1.41 28950</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 23 -->
|
|
<reaction id="gri30_rxn_23" reversible="yes">
|
|
<equation>O + C2H2 [=] CO + CH2</equation>
|
|
<reactants> O:1 C2H2:1 </reactants>
|
|
<products> CO:1 CH2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.94e+006 2 1900</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 24 -->
|
|
<reaction id="gri30_rxn_24" reversible="yes">
|
|
<equation>O + C2H3 [=] H + CH2CO</equation>
|
|
<reactants> O:1 C2H3:1 </reactants>
|
|
<products> H:1 CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 25 -->
|
|
<reaction id="gri30_rxn_25" reversible="yes">
|
|
<equation>O + C2H4 [=] CH3 + HCO</equation>
|
|
<reactants> O:1 C2H4:1 </reactants>
|
|
<products> CH3:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.25e+007 1.83 220</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 26 -->
|
|
<reaction id="gri30_rxn_26" reversible="yes">
|
|
<equation>O + C2H5 [=] CH3 + CH2O</equation>
|
|
<reactants> O:1 C2H5:1 </reactants>
|
|
<products> CH3:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.24e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 27 -->
|
|
<reaction id="gri30_rxn_27" reversible="yes">
|
|
<equation>O + C2H6 [=] OH + C2H5</equation>
|
|
<reactants> O:1 C2H6:1 </reactants>
|
|
<products> OH:1 C2H5:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8.98e+007 1.92 5690</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 28 -->
|
|
<reaction id="gri30_rxn_28" reversible="yes">
|
|
<equation>O + HCCO [=] H + 2 CO</equation>
|
|
<reactants> O:1 HCCO:1 </reactants>
|
|
<products> H:1 CO:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 29 -->
|
|
<reaction id="gri30_rxn_29" reversible="yes">
|
|
<equation>O + CH2CO [=] OH + HCCO</equation>
|
|
<reactants> O:1 CH2CO:1 </reactants>
|
|
<products> OH:1 HCCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 8000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 30 -->
|
|
<reaction id="gri30_rxn_30" reversible="yes">
|
|
<equation>O + CH2CO [=] CH2 + CO2</equation>
|
|
<reactants> O:1 CH2CO:1 </reactants>
|
|
<products> CH2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.75e+012 0 1350</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 31 -->
|
|
<reaction id="gri30_rxn_31" reversible="yes">
|
|
<equation>O2 + CO [=] O + CO2</equation>
|
|
<reactants> O2:1 CO:1 </reactants>
|
|
<products> O:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.5e+012 0 47800</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 32 -->
|
|
<reaction id="gri30_rxn_32" reversible="yes">
|
|
<equation>O2 + CH2O [=] HO2 + HCO</equation>
|
|
<reactants> O2:1 CH2O:1 </reactants>
|
|
<products> HO2:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+014 0 40000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 33 -->
|
|
<reaction id="gri30_rxn_33" reversible="yes" type="threeBody">
|
|
<equation>H + O2 + M [=] HO2 + M</equation>
|
|
<reactants> H:1 O2:1 </reactants>
|
|
<products> HO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">2.8e+018 -0.86 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 34 -->
|
|
<reaction id="gri30_rxn_34" reversible="yes">
|
|
<equation>H + 2 O2 [=] HO2 + O2</equation>
|
|
<reactants> H:1 O2:2 </reactants>
|
|
<products> HO2:1 O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">2.08e+019 -1.24 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 35 -->
|
|
<reaction id="gri30_rxn_35" reversible="yes">
|
|
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
|
|
<reactants> H:1 O2:1 H2O:1 </reactants>
|
|
<products> HO2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">1.126e+019 -0.76 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 36 -->
|
|
<reaction id="gri30_rxn_36" reversible="yes">
|
|
<equation>H + O2 + N2 [=] HO2 + N2</equation>
|
|
<reactants> H:1 O2:1 N2:1 </reactants>
|
|
<products> HO2:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">2.6e+019 -1.24 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 37 -->
|
|
<reaction id="gri30_rxn_37" reversible="yes">
|
|
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
|
<reactants> H:1 O2:1 AR:1 </reactants>
|
|
<products> HO2:1 AR:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">7e+017 -0.8 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 38 -->
|
|
<reaction id="gri30_rxn_38" reversible="yes">
|
|
<equation>H + O2 [=] O + OH</equation>
|
|
<reactants> H:1 O2:1 </reactants>
|
|
<products> O:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.65e+016 -0.6707 17041</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 39 -->
|
|
<reaction id="gri30_rxn_39" reversible="yes" type="threeBody">
|
|
<equation>2 H + M [=] H2 + M</equation>
|
|
<reactants> H:2 </reactants>
|
|
<products> H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">1e+018 -1 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 40 -->
|
|
<reaction id="gri30_rxn_40" reversible="yes">
|
|
<equation>2 H + H2 [=] 2 H2</equation>
|
|
<reactants> H:2 H2:1 </reactants>
|
|
<products> H2:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">9e+016 -0.6 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 41 -->
|
|
<reaction id="gri30_rxn_41" reversible="yes">
|
|
<equation>2 H + H2O [=] H2 + H2O</equation>
|
|
<reactants> H:2 H2O:1 </reactants>
|
|
<products> H2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">6e+019 -1.25 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 42 -->
|
|
<reaction id="gri30_rxn_42" reversible="yes">
|
|
<equation>2 H + CO2 [=] H2 + CO2</equation>
|
|
<reactants> H:2 CO2:1 </reactants>
|
|
<products> H2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">5.5e+020 -2 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 43 -->
|
|
<reaction id="gri30_rxn_43" reversible="yes" type="threeBody">
|
|
<equation>H + OH + M [=] H2O + M</equation>
|
|
<reactants> H:1 OH:1 </reactants>
|
|
<products> H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">2.2e+022 -2 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 44 -->
|
|
<reaction id="gri30_rxn_44" reversible="yes">
|
|
<equation>H + HO2 [=] O + H2O</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> O:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.97e+012 0 671</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 45 -->
|
|
<reaction id="gri30_rxn_45" reversible="yes">
|
|
<equation>H + HO2 [=] O2 + H2</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> O2:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.48e+013 0 1068</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 46 -->
|
|
<reaction id="gri30_rxn_46" reversible="yes">
|
|
<equation>H + HO2 [=] 2 OH</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> OH:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8.4e+013 0 635</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 47 -->
|
|
<reaction id="gri30_rxn_47" reversible="yes">
|
|
<equation>H + H2O2 [=] HO2 + H2</equation>
|
|
<reactants> H:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.21e+007 2 5200</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 48 -->
|
|
<reaction id="gri30_rxn_48" reversible="yes">
|
|
<equation>H + H2O2 [=] OH + H2O</equation>
|
|
<reactants> H:1 H2O2:1 </reactants>
|
|
<products> OH:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 3600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 49 -->
|
|
<reaction id="gri30_rxn_49" reversible="yes">
|
|
<equation>H + CH [=] C + H2</equation>
|
|
<reactants> H:1 CH:1 </reactants>
|
|
<products> C:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.65e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 50 -->
|
|
<reaction id="gri30_rxn_50" reversible="yes" type="falloff">
|
|
<equation>H + CH2 (+ M) [=] CH3 (+ M)</equation>
|
|
<reactants> H:1 CH2:1 </reactants>
|
|
<products> CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6e+014 0 0</Arrhenius>
|
|
<Arrhenius order="3">1.04e+026 -2.76 1600</Arrhenius>
|
|
<falloff type="Troe"> 0.562 91 5836 8552 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 51 -->
|
|
<reaction id="gri30_rxn_51" reversible="yes">
|
|
<equation>H + CH2(S) [=] CH + H2</equation>
|
|
<reactants> H:1 CH2(S):1 </reactants>
|
|
<products> CH:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 52 -->
|
|
<reaction id="gri30_rxn_52" reversible="yes" type="falloff">
|
|
<equation>H + CH3 (+ M) [=] CH4 (+ M)</equation>
|
|
<reactants> H:1 CH3:1 </reactants>
|
|
<products> CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.39e+016 -0.534 536</Arrhenius>
|
|
<Arrhenius order="3">2.62e+033 -4.76 2440</Arrhenius>
|
|
<falloff type="Troe"> 0.783 74 2941 6964 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 53 -->
|
|
<reaction id="gri30_rxn_53" reversible="yes">
|
|
<equation>H + CH4 [=] CH3 + H2</equation>
|
|
<reactants> H:1 CH4:1 </reactants>
|
|
<products> CH3:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.6e+008 1.62 10840</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 54 -->
|
|
<reaction id="gri30_rxn_54" reversible="yes" type="falloff">
|
|
<equation>H + HCO (+ M) [=] CH2O (+ M)</equation>
|
|
<reactants> H:1 HCO:1 </reactants>
|
|
<products> CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.09e+012 0.48 -260</Arrhenius>
|
|
<Arrhenius order="3">2.47e+024 -2.57 425</Arrhenius>
|
|
<falloff type="Troe"> 0.7824 271 2755 6570 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 55 -->
|
|
<reaction id="gri30_rxn_55" reversible="yes">
|
|
<equation>H + HCO [=] H2 + CO</equation>
|
|
<reactants> H:1 HCO:1 </reactants>
|
|
<products> H2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7.34e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 56 -->
|
|
<reaction id="gri30_rxn_56" reversible="yes" type="falloff">
|
|
<equation>H + CH2O (+ M) [=] CH2OH (+ M)</equation>
|
|
<reactants> H:1 CH2O:1 </reactants>
|
|
<products> CH2OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.4e+011 0.454 3600</Arrhenius>
|
|
<Arrhenius order="3">1.27e+032 -4.82 6530</Arrhenius>
|
|
<falloff type="Troe"> 0.7187 103 1291 4160 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 57 -->
|
|
<reaction id="gri30_rxn_57" reversible="yes" type="falloff">
|
|
<equation>H + CH2O (+ M) [=] CH3O (+ M)</equation>
|
|
<reactants> H:1 CH2O:1 </reactants>
|
|
<products> CH3O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.4e+011 0.454 2600</Arrhenius>
|
|
<Arrhenius order="3">2.2e+030 -4.8 5560</Arrhenius>
|
|
<falloff type="Troe"> 0.758 94 1555 4200 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 58 -->
|
|
<reaction id="gri30_rxn_58" reversible="yes">
|
|
<equation>H + CH2O [=] HCO + H2</equation>
|
|
<reactants> H:1 CH2O:1 </reactants>
|
|
<products> HCO:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.74e+007 1.9 2742</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 59 -->
|
|
<reaction id="gri30_rxn_59" reversible="yes" type="falloff">
|
|
<equation>H + CH2OH (+ M) [=] CH3OH (+ M)</equation>
|
|
<reactants> H:1 CH2OH:1 </reactants>
|
|
<products> CH3OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.055e+012 0.5 86</Arrhenius>
|
|
<Arrhenius order="3">4.36e+031 -4.65 5080</Arrhenius>
|
|
<falloff type="Troe"> 0.6 100 90000 10000 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 60 -->
|
|
<reaction id="gri30_rxn_60" reversible="yes">
|
|
<equation>H + CH2OH [=] H2 + CH2O</equation>
|
|
<reactants> H:1 CH2OH:1 </reactants>
|
|
<products> H2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 61 -->
|
|
<reaction id="gri30_rxn_61" reversible="yes">
|
|
<equation>H + CH2OH [=] OH + CH3</equation>
|
|
<reactants> H:1 CH2OH:1 </reactants>
|
|
<products> OH:1 CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.65e+011 0.65 -284</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 62 -->
|
|
<reaction id="gri30_rxn_62" reversible="yes">
|
|
<equation>H + CH2OH [=] CH2(S) + H2O</equation>
|
|
<reactants> H:1 CH2OH:1 </reactants>
|
|
<products> CH2(S):1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.28e+013 -0.09 610</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 63 -->
|
|
<reaction id="gri30_rxn_63" reversible="yes" type="falloff">
|
|
<equation>H + CH3O (+ M) [=] CH3OH (+ M)</equation>
|
|
<reactants> H:1 CH3O:1 </reactants>
|
|
<products> CH3OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.43e+012 0.515 50</Arrhenius>
|
|
<Arrhenius order="3">4.66e+041 -7.44 14080</Arrhenius>
|
|
<falloff type="Troe"> 0.7 100 90000 10000 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 64 -->
|
|
<reaction id="gri30_rxn_64" reversible="yes">
|
|
<equation>H + CH3O [=] H + CH2OH</equation>
|
|
<reactants> H:1 CH3O:1 </reactants>
|
|
<products> H:1 CH2OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.15e+007 1.63 1924</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 65 -->
|
|
<reaction id="gri30_rxn_65" reversible="yes">
|
|
<equation>H + CH3O [=] H2 + CH2O</equation>
|
|
<reactants> H:1 CH3O:1 </reactants>
|
|
<products> H2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 66 -->
|
|
<reaction id="gri30_rxn_66" reversible="yes">
|
|
<equation>H + CH3O [=] OH + CH3</equation>
|
|
<reactants> H:1 CH3O:1 </reactants>
|
|
<products> OH:1 CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+012 0.5 -110</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 67 -->
|
|
<reaction id="gri30_rxn_67" reversible="yes">
|
|
<equation>H + CH3O [=] CH2(S) + H2O</equation>
|
|
<reactants> H:1 CH3O:1 </reactants>
|
|
<products> CH2(S):1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.62e+014 -0.23 1070</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 68 -->
|
|
<reaction id="gri30_rxn_68" reversible="yes">
|
|
<equation>H + CH3OH [=] CH2OH + H2</equation>
|
|
<reactants> H:1 CH3OH:1 </reactants>
|
|
<products> CH2OH:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.7e+007 2.1 4870</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 69 -->
|
|
<reaction id="gri30_rxn_69" reversible="yes">
|
|
<equation>H + CH3OH [=] CH3O + H2</equation>
|
|
<reactants> H:1 CH3OH:1 </reactants>
|
|
<products> CH3O:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.2e+006 2.1 4870</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 70 -->
|
|
<reaction id="gri30_rxn_70" reversible="yes" type="falloff">
|
|
<equation>H + C2H (+ M) [=] C2H2 (+ M)</equation>
|
|
<reactants> H:1 C2H:1 </reactants>
|
|
<products> C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+017 -1 0</Arrhenius>
|
|
<Arrhenius order="3">3.75e+033 -4.8 1900</Arrhenius>
|
|
<falloff type="Troe"> 0.6464 132 1315 5566 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 71 -->
|
|
<reaction id="gri30_rxn_71" reversible="yes" type="falloff">
|
|
<equation>H + C2H2 (+ M) [=] C2H3 (+ M)</equation>
|
|
<reactants> H:1 C2H2:1 </reactants>
|
|
<products> C2H3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.6e+012 0 2400</Arrhenius>
|
|
<Arrhenius order="3">3.8e+040 -7.27 7220</Arrhenius>
|
|
<falloff type="Troe"> 0.7507 98.5 1302 4167 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 72 -->
|
|
<reaction id="gri30_rxn_72" reversible="yes" type="falloff">
|
|
<equation>H + C2H3 (+ M) [=] C2H4 (+ M)</equation>
|
|
<reactants> H:1 C2H3:1 </reactants>
|
|
<products> C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.08e+012 0.27 280</Arrhenius>
|
|
<Arrhenius order="3">1.4e+030 -3.86 3320</Arrhenius>
|
|
<falloff type="Troe"> 0.782 207.5 2663 6095 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 73 -->
|
|
<reaction id="gri30_rxn_73" reversible="yes">
|
|
<equation>H + C2H3 [=] H2 + C2H2</equation>
|
|
<reactants> H:1 C2H3:1 </reactants>
|
|
<products> H2:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 74 -->
|
|
<reaction id="gri30_rxn_74" reversible="yes" type="falloff">
|
|
<equation>H + C2H4 (+ M) [=] C2H5 (+ M)</equation>
|
|
<reactants> H:1 C2H4:1 </reactants>
|
|
<products> C2H5:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.4e+011 0.454 1820</Arrhenius>
|
|
<Arrhenius order="3">6e+041 -7.62 6970</Arrhenius>
|
|
<falloff type="Troe"> 0.9753 210 984 4374 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 75 -->
|
|
<reaction id="gri30_rxn_75" reversible="yes">
|
|
<equation>H + C2H4 [=] C2H3 + H2</equation>
|
|
<reactants> H:1 C2H4:1 </reactants>
|
|
<products> C2H3:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.325e+006 2.53 12240</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 76 -->
|
|
<reaction id="gri30_rxn_76" reversible="yes" type="falloff">
|
|
<equation>H + C2H5 (+ M) [=] C2H6 (+ M)</equation>
|
|
<reactants> H:1 C2H5:1 </reactants>
|
|
<products> C2H6:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.21e+017 -0.99 1580</Arrhenius>
|
|
<Arrhenius order="3">1.99e+041 -7.08 6685</Arrhenius>
|
|
<falloff type="Troe"> 0.8422 125 2219 6882 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 77 -->
|
|
<reaction id="gri30_rxn_77" reversible="yes">
|
|
<equation>H + C2H5 [=] H2 + C2H4</equation>
|
|
<reactants> H:1 C2H5:1 </reactants>
|
|
<products> H2:1 C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 78 -->
|
|
<reaction id="gri30_rxn_78" reversible="yes">
|
|
<equation>H + C2H6 [=] C2H5 + H2</equation>
|
|
<reactants> H:1 C2H6:1 </reactants>
|
|
<products> C2H5:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.15e+008 1.9 7530</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 79 -->
|
|
<reaction id="gri30_rxn_79" reversible="yes">
|
|
<equation>H + HCCO [=] CH2(S) + CO</equation>
|
|
<reactants> H:1 HCCO:1 </reactants>
|
|
<products> CH2(S):1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 80 -->
|
|
<reaction id="gri30_rxn_80" reversible="yes">
|
|
<equation>H + CH2CO [=] HCCO + H2</equation>
|
|
<reactants> H:1 CH2CO:1 </reactants>
|
|
<products> HCCO:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 8000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 81 -->
|
|
<reaction id="gri30_rxn_81" reversible="yes">
|
|
<equation>H + CH2CO [=] CH3 + CO</equation>
|
|
<reactants> H:1 CH2CO:1 </reactants>
|
|
<products> CH3:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.13e+013 0 3428</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 82 -->
|
|
<reaction id="gri30_rxn_82" reversible="yes">
|
|
<equation>H + HCCOH [=] H + CH2CO</equation>
|
|
<reactants> H:1 HCCOH:1 </reactants>
|
|
<products> H:1 CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 83 -->
|
|
<reaction id="gri30_rxn_83" reversible="yes" type="falloff">
|
|
<equation>H2 + CO (+ M) [=] CH2O (+ M)</equation>
|
|
<reactants> H2:1 CO:1 </reactants>
|
|
<products> CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.3e+007 1.5 79600</Arrhenius>
|
|
<Arrhenius order="3">5.07e+027 -3.42 84350</Arrhenius>
|
|
<falloff type="Troe"> 0.932 197 1540 10300 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 84 -->
|
|
<reaction id="gri30_rxn_84" reversible="yes">
|
|
<equation>OH + H2 [=] H + H2O</equation>
|
|
<reactants> OH:1 H2:1 </reactants>
|
|
<products> H:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.16e+008 1.51 3430</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 85 -->
|
|
<reaction id="gri30_rxn_85" reversible="yes" type="falloff">
|
|
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
|
<reactants> OH:2 </reactants>
|
|
<products> H2O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7.4e+013 -0.37 0</Arrhenius>
|
|
<Arrhenius order="3">2.3e+018 -0.9 -1700</Arrhenius>
|
|
<falloff type="Troe"> 0.7346 94 1756 5182 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 86 -->
|
|
<reaction id="gri30_rxn_86" reversible="yes">
|
|
<equation>2 OH [=] O + H2O</equation>
|
|
<reactants> OH:2 </reactants>
|
|
<products> O:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">35700 2.4 -2110</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 87 -->
|
|
<reaction id="gri30_rxn_87" reversible="yes">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<reactants> OH:1 HO2:1 </reactants>
|
|
<products> O2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.45e+013 0 -500</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_287</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 88 -->
|
|
<reaction id="gri30_rxn_88" reversible="yes">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<reactants> OH:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+012 0 427</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_89</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 89 -->
|
|
<reaction id="gri30_rxn_89" reversible="yes">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<reactants> OH:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.7e+018 0 29410</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_88</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 90 -->
|
|
<reaction id="gri30_rxn_90" reversible="yes">
|
|
<equation>OH + C [=] H + CO</equation>
|
|
<reactants> OH:1 C:1 </reactants>
|
|
<products> H:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 91 -->
|
|
<reaction id="gri30_rxn_91" reversible="yes">
|
|
<equation>OH + CH [=] H + HCO</equation>
|
|
<reactants> OH:1 CH:1 </reactants>
|
|
<products> H:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 92 -->
|
|
<reaction id="gri30_rxn_92" reversible="yes">
|
|
<equation>OH + CH2 [=] H + CH2O</equation>
|
|
<reactants> OH:1 CH2:1 </reactants>
|
|
<products> H:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 93 -->
|
|
<reaction id="gri30_rxn_93" reversible="yes">
|
|
<equation>OH + CH2 [=] CH + H2O</equation>
|
|
<reactants> OH:1 CH2:1 </reactants>
|
|
<products> CH:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.13e+007 2 3000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 94 -->
|
|
<reaction id="gri30_rxn_94" reversible="yes">
|
|
<equation>OH + CH2(S) [=] H + CH2O</equation>
|
|
<reactants> OH:1 CH2(S):1 </reactants>
|
|
<products> H:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 95 -->
|
|
<reaction id="gri30_rxn_95" reversible="yes" type="falloff">
|
|
<equation>OH + CH3 (+ M) [=] CH3OH (+ M)</equation>
|
|
<reactants> OH:1 CH3:1 </reactants>
|
|
<products> CH3OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.79e+018 -1.43 1330</Arrhenius>
|
|
<Arrhenius order="3">4e+036 -5.92 3140</Arrhenius>
|
|
<falloff type="Troe"> 0.412 195 5900 6394 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 96 -->
|
|
<reaction id="gri30_rxn_96" reversible="yes">
|
|
<equation>OH + CH3 [=] CH2 + H2O</equation>
|
|
<reactants> OH:1 CH3:1 </reactants>
|
|
<products> CH2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.6e+007 1.6 5420</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 97 -->
|
|
<reaction id="gri30_rxn_97" reversible="yes">
|
|
<equation>OH + CH3 [=] CH2(S) + H2O</equation>
|
|
<reactants> OH:1 CH3:1 </reactants>
|
|
<products> CH2(S):1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.44e+017 -1.34 1417</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 98 -->
|
|
<reaction id="gri30_rxn_98" reversible="yes">
|
|
<equation>OH + CH4 [=] CH3 + H2O</equation>
|
|
<reactants> OH:1 CH4:1 </reactants>
|
|
<products> CH3:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+008 1.6 3120</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 99 -->
|
|
<reaction id="gri30_rxn_99" reversible="yes">
|
|
<equation>OH + CO [=] H + CO2</equation>
|
|
<reactants> OH:1 CO:1 </reactants>
|
|
<products> H:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.76e+007 1.228 70</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 100 -->
|
|
<reaction id="gri30_rxn_100" reversible="yes">
|
|
<equation>OH + HCO [=] H2O + CO</equation>
|
|
<reactants> OH:1 HCO:1 </reactants>
|
|
<products> H2O:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 101 -->
|
|
<reaction id="gri30_rxn_101" reversible="yes">
|
|
<equation>OH + CH2O [=] HCO + H2O</equation>
|
|
<reactants> OH:1 CH2O:1 </reactants>
|
|
<products> HCO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.43e+009 1.18 -447</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 102 -->
|
|
<reaction id="gri30_rxn_102" reversible="yes">
|
|
<equation>OH + CH2OH [=] H2O + CH2O</equation>
|
|
<reactants> OH:1 CH2OH:1 </reactants>
|
|
<products> H2O:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 103 -->
|
|
<reaction id="gri30_rxn_103" reversible="yes">
|
|
<equation>OH + CH3O [=] H2O + CH2O</equation>
|
|
<reactants> OH:1 CH3O:1 </reactants>
|
|
<products> H2O:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 104 -->
|
|
<reaction id="gri30_rxn_104" reversible="yes">
|
|
<equation>OH + CH3OH [=] CH2OH + H2O</equation>
|
|
<reactants> OH:1 CH3OH:1 </reactants>
|
|
<products> CH2OH:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.44e+006 2 -840</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 105 -->
|
|
<reaction id="gri30_rxn_105" reversible="yes">
|
|
<equation>OH + CH3OH [=] CH3O + H2O</equation>
|
|
<reactants> OH:1 CH3OH:1 </reactants>
|
|
<products> CH3O:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.3e+006 2 1500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 106 -->
|
|
<reaction id="gri30_rxn_106" reversible="yes">
|
|
<equation>OH + C2H [=] H + HCCO</equation>
|
|
<reactants> OH:1 C2H:1 </reactants>
|
|
<products> H:1 HCCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 107 -->
|
|
<reaction id="gri30_rxn_107" reversible="yes">
|
|
<equation>OH + C2H2 [=] H + CH2CO</equation>
|
|
<reactants> OH:1 C2H2:1 </reactants>
|
|
<products> H:1 CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">0.000218 4.5 -1000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 108 -->
|
|
<reaction id="gri30_rxn_108" reversible="yes">
|
|
<equation>OH + C2H2 [=] H + HCCOH</equation>
|
|
<reactants> OH:1 C2H2:1 </reactants>
|
|
<products> H:1 HCCOH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">504000 2.3 13500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 109 -->
|
|
<reaction id="gri30_rxn_109" reversible="yes">
|
|
<equation>OH + C2H2 [=] C2H + H2O</equation>
|
|
<reactants> OH:1 C2H2:1 </reactants>
|
|
<products> C2H:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.37e+007 2 14000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 110 -->
|
|
<reaction id="gri30_rxn_110" reversible="yes">
|
|
<equation>OH + C2H2 [=] CH3 + CO</equation>
|
|
<reactants> OH:1 C2H2:1 </reactants>
|
|
<products> CH3:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">0.000483 4 -2000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 111 -->
|
|
<reaction id="gri30_rxn_111" reversible="yes">
|
|
<equation>OH + C2H3 [=] H2O + C2H2</equation>
|
|
<reactants> OH:1 C2H3:1 </reactants>
|
|
<products> H2O:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 112 -->
|
|
<reaction id="gri30_rxn_112" reversible="yes">
|
|
<equation>OH + C2H4 [=] C2H3 + H2O</equation>
|
|
<reactants> OH:1 C2H4:1 </reactants>
|
|
<products> C2H3:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.6e+006 2 2500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 113 -->
|
|
<reaction id="gri30_rxn_113" reversible="yes">
|
|
<equation>OH + C2H6 [=] C2H5 + H2O</equation>
|
|
<reactants> OH:1 C2H6:1 </reactants>
|
|
<products> C2H5:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.54e+006 2.12 870</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 114 -->
|
|
<reaction id="gri30_rxn_114" reversible="yes">
|
|
<equation>OH + CH2CO [=] HCCO + H2O</equation>
|
|
<reactants> OH:1 CH2CO:1 </reactants>
|
|
<products> HCCO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7.5e+012 0 2000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 115 -->
|
|
<reaction id="gri30_rxn_115" reversible="yes">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<reactants> HO2:2 </reactants>
|
|
<products> O2:1 H2O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.3e+011 0 -1630</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_116</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 116 -->
|
|
<reaction id="gri30_rxn_116" reversible="yes">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<reactants> HO2:2 </reactants>
|
|
<products> O2:1 H2O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.2e+014 0 12000</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_115</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 117 -->
|
|
<reaction id="gri30_rxn_117" reversible="yes">
|
|
<equation>HO2 + CH2 [=] OH + CH2O</equation>
|
|
<reactants> HO2:1 CH2:1 </reactants>
|
|
<products> OH:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 118 -->
|
|
<reaction id="gri30_rxn_118" reversible="yes">
|
|
<equation>HO2 + CH3 [=] O2 + CH4</equation>
|
|
<reactants> HO2:1 CH3:1 </reactants>
|
|
<products> O2:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 119 -->
|
|
<reaction id="gri30_rxn_119" reversible="yes">
|
|
<equation>HO2 + CH3 [=] OH + CH3O</equation>
|
|
<reactants> HO2:1 CH3:1 </reactants>
|
|
<products> OH:1 CH3O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.78e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 120 -->
|
|
<reaction id="gri30_rxn_120" reversible="yes">
|
|
<equation>HO2 + CO [=] OH + CO2</equation>
|
|
<reactants> HO2:1 CO:1 </reactants>
|
|
<products> OH:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+014 0 23600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 121 -->
|
|
<reaction id="gri30_rxn_121" reversible="yes">
|
|
<equation>HO2 + CH2O [=] HCO + H2O2</equation>
|
|
<reactants> HO2:1 CH2O:1 </reactants>
|
|
<products> HCO:1 H2O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.6e+006 2 12000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 122 -->
|
|
<reaction id="gri30_rxn_122" reversible="yes">
|
|
<equation>C + O2 [=] O + CO</equation>
|
|
<reactants> C:1 O2:1 </reactants>
|
|
<products> O:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.8e+013 0 576</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 123 -->
|
|
<reaction id="gri30_rxn_123" reversible="yes">
|
|
<equation>C + CH2 [=] H + C2H</equation>
|
|
<reactants> C:1 CH2:1 </reactants>
|
|
<products> H:1 C2H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 124 -->
|
|
<reaction id="gri30_rxn_124" reversible="yes">
|
|
<equation>C + CH3 [=] H + C2H2</equation>
|
|
<reactants> C:1 CH3:1 </reactants>
|
|
<products> H:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 125 -->
|
|
<reaction id="gri30_rxn_125" reversible="yes">
|
|
<equation>CH + O2 [=] O + HCO</equation>
|
|
<reactants> CH:1 O2:1 </reactants>
|
|
<products> O:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.71e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 126 -->
|
|
<reaction id="gri30_rxn_126" reversible="yes">
|
|
<equation>CH + H2 [=] H + CH2</equation>
|
|
<reactants> CH:1 H2:1 </reactants>
|
|
<products> H:1 CH2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.08e+014 0 3110</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 127 -->
|
|
<reaction id="gri30_rxn_127" reversible="yes">
|
|
<equation>CH + H2O [=] H + CH2O</equation>
|
|
<reactants> CH:1 H2O:1 </reactants>
|
|
<products> H:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.71e+012 0 -755</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 128 -->
|
|
<reaction id="gri30_rxn_128" reversible="yes">
|
|
<equation>CH + CH2 [=] H + C2H2</equation>
|
|
<reactants> CH:1 CH2:1 </reactants>
|
|
<products> H:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 129 -->
|
|
<reaction id="gri30_rxn_129" reversible="yes">
|
|
<equation>CH + CH3 [=] H + C2H3</equation>
|
|
<reactants> CH:1 CH3:1 </reactants>
|
|
<products> H:1 C2H3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 130 -->
|
|
<reaction id="gri30_rxn_130" reversible="yes">
|
|
<equation>CH + CH4 [=] H + C2H4</equation>
|
|
<reactants> CH:1 CH4:1 </reactants>
|
|
<products> H:1 C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 131 -->
|
|
<reaction id="gri30_rxn_131" reversible="yes" type="falloff">
|
|
<equation>CH + CO (+ M) [=] HCCO (+ M)</equation>
|
|
<reactants> CH:1 CO:1 </reactants>
|
|
<products> HCCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
<Arrhenius order="3">2.69e+028 -3.74 1936</Arrhenius>
|
|
<falloff type="Troe"> 0.5757 237 1652 5069 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 132 -->
|
|
<reaction id="gri30_rxn_132" reversible="yes">
|
|
<equation>CH + CO2 [=] HCO + CO</equation>
|
|
<reactants> CH:1 CO2:1 </reactants>
|
|
<products> HCO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.9e+014 0 15792</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 133 -->
|
|
<reaction id="gri30_rxn_133" reversible="yes">
|
|
<equation>CH + CH2O [=] H + CH2CO</equation>
|
|
<reactants> CH:1 CH2O:1 </reactants>
|
|
<products> H:1 CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.46e+013 0 -515</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 134 -->
|
|
<reaction id="gri30_rxn_134" reversible="yes">
|
|
<equation>CH + HCCO [=] CO + C2H2</equation>
|
|
<reactants> CH:1 HCCO:1 </reactants>
|
|
<products> CO:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 135 -->
|
|
<reaction id="gri30_rxn_135" reversible="no">
|
|
<equation>CH2 + O2 =] OH + H + CO</equation>
|
|
<reactants> CH2:1 O2:1 </reactants>
|
|
<products> OH:1 H:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+012 0 1500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 136 -->
|
|
<reaction id="gri30_rxn_136" reversible="yes">
|
|
<equation>CH2 + H2 [=] H + CH3</equation>
|
|
<reactants> CH2:1 H2:1 </reactants>
|
|
<products> H:1 CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">500000 2 7230</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 137 -->
|
|
<reaction id="gri30_rxn_137" reversible="yes">
|
|
<equation>2 CH2 [=] H2 + C2H2</equation>
|
|
<reactants> CH2:2 </reactants>
|
|
<products> H2:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.6e+015 0 11944</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 138 -->
|
|
<reaction id="gri30_rxn_138" reversible="yes">
|
|
<equation>CH2 + CH3 [=] H + C2H4</equation>
|
|
<reactants> CH2:1 CH3:1 </reactants>
|
|
<products> H:1 C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 139 -->
|
|
<reaction id="gri30_rxn_139" reversible="yes">
|
|
<equation>CH2 + CH4 [=] 2 CH3</equation>
|
|
<reactants> CH2:1 CH4:1 </reactants>
|
|
<products> CH3:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.46e+006 2 8270</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 140 -->
|
|
<reaction id="gri30_rxn_140" reversible="yes" type="falloff">
|
|
<equation>CH2 + CO (+ M) [=] CH2CO (+ M)</equation>
|
|
<reactants> CH2:1 CO:1 </reactants>
|
|
<products> CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8.1e+011 0.5 4510</Arrhenius>
|
|
<Arrhenius order="3">2.69e+033 -5.11 7095</Arrhenius>
|
|
<falloff type="Troe"> 0.5907 275 1226 5185 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 141 -->
|
|
<reaction id="gri30_rxn_141" reversible="yes">
|
|
<equation>CH2 + HCCO [=] C2H3 + CO</equation>
|
|
<reactants> CH2:1 HCCO:1 </reactants>
|
|
<products> C2H3:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 142 -->
|
|
<reaction id="gri30_rxn_142" reversible="yes">
|
|
<equation>CH2(S) + N2 [=] CH2 + N2</equation>
|
|
<reactants> CH2(S):1 N2:1 </reactants>
|
|
<products> CH2:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+013 0 600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 143 -->
|
|
<reaction id="gri30_rxn_143" reversible="yes">
|
|
<equation>CH2(S) + AR [=] CH2 + AR</equation>
|
|
<reactants> CH2(S):1 AR:1 </reactants>
|
|
<products> CH2:1 AR:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+012 0 600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 144 -->
|
|
<reaction id="gri30_rxn_144" reversible="yes">
|
|
<equation>CH2(S) + O2 [=] H + OH + CO</equation>
|
|
<reactants> CH2(S):1 O2:1 </reactants>
|
|
<products> H:1 OH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.8e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 145 -->
|
|
<reaction id="gri30_rxn_145" reversible="yes">
|
|
<equation>CH2(S) + O2 [=] CO + H2O</equation>
|
|
<reactants> CH2(S):1 O2:1 </reactants>
|
|
<products> CO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 146 -->
|
|
<reaction id="gri30_rxn_146" reversible="yes">
|
|
<equation>CH2(S) + H2 [=] CH3 + H</equation>
|
|
<reactants> CH2(S):1 H2:1 </reactants>
|
|
<products> CH3:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 147 -->
|
|
<reaction id="gri30_rxn_147" reversible="yes" type="falloff">
|
|
<equation>CH2(S) + H2O (+ M) [=] CH3OH (+ M)</equation>
|
|
<reactants> CH2(S):1 H2O:1 </reactants>
|
|
<products> CH3OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.82e+017 -1.16 1145</Arrhenius>
|
|
<Arrhenius order="3">1.88e+038 -6.36 5040</Arrhenius>
|
|
<falloff type="Troe"> 0.6027 208 3922 10180 </falloff>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 148 -->
|
|
<reaction id="gri30_rxn_148" reversible="yes">
|
|
<equation>CH2(S) + H2O [=] CH2 + H2O</equation>
|
|
<reactants> CH2(S):1 H2O:1 </reactants>
|
|
<products> CH2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 149 -->
|
|
<reaction id="gri30_rxn_149" reversible="yes">
|
|
<equation>CH2(S) + CH3 [=] H + C2H4</equation>
|
|
<reactants> CH2(S):1 CH3:1 </reactants>
|
|
<products> H:1 C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.2e+013 0 -570</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 150 -->
|
|
<reaction id="gri30_rxn_150" reversible="yes">
|
|
<equation>CH2(S) + CH4 [=] 2 CH3</equation>
|
|
<reactants> CH2(S):1 CH4:1 </reactants>
|
|
<products> CH3:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.6e+013 0 -570</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 151 -->
|
|
<reaction id="gri30_rxn_151" reversible="yes">
|
|
<equation>CH2(S) + CO [=] CH2 + CO</equation>
|
|
<reactants> CH2(S):1 CO:1 </reactants>
|
|
<products> CH2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 152 -->
|
|
<reaction id="gri30_rxn_152" reversible="yes">
|
|
<equation>CH2(S) + CO2 [=] CH2 + CO2</equation>
|
|
<reactants> CH2(S):1 CO2:1 </reactants>
|
|
<products> CH2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 153 -->
|
|
<reaction id="gri30_rxn_153" reversible="yes">
|
|
<equation>CH2(S) + CO2 [=] CO + CH2O</equation>
|
|
<reactants> CH2(S):1 CO2:1 </reactants>
|
|
<products> CO:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 154 -->
|
|
<reaction id="gri30_rxn_154" reversible="yes">
|
|
<equation>CH2(S) + C2H6 [=] CH3 + C2H5</equation>
|
|
<reactants> CH2(S):1 C2H6:1 </reactants>
|
|
<products> CH3:1 C2H5:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 -550</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 155 -->
|
|
<reaction id="gri30_rxn_155" reversible="yes">
|
|
<equation>CH3 + O2 [=] O + CH3O</equation>
|
|
<reactants> CH3:1 O2:1 </reactants>
|
|
<products> O:1 CH3O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.56e+013 0 30480</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 156 -->
|
|
<reaction id="gri30_rxn_156" reversible="yes">
|
|
<equation>CH3 + O2 [=] OH + CH2O</equation>
|
|
<reactants> CH3:1 O2:1 </reactants>
|
|
<products> OH:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.31e+012 0 20315</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 157 -->
|
|
<reaction id="gri30_rxn_157" reversible="yes">
|
|
<equation>CH3 + H2O2 [=] HO2 + CH4</equation>
|
|
<reactants> CH3:1 H2O2:1 </reactants>
|
|
<products> HO2:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">24500 2.47 5180</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 158 -->
|
|
<reaction id="gri30_rxn_158" reversible="yes" type="falloff">
|
|
<equation>2 CH3 (+ M) [=] C2H6 (+ M)</equation>
|
|
<reactants> CH3:2 </reactants>
|
|
<products> C2H6:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.77e+016 -1.18 654</Arrhenius>
|
|
<Arrhenius order="3">3.4e+041 -7.03 2762</Arrhenius>
|
|
<falloff type="Troe"> 0.619 73.2 1180 9999 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 159 -->
|
|
<reaction id="gri30_rxn_159" reversible="yes">
|
|
<equation>2 CH3 [=] H + C2H5</equation>
|
|
<reactants> CH3:2 </reactants>
|
|
<products> H:1 C2H5:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.84e+012 0.1 10600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 160 -->
|
|
<reaction id="gri30_rxn_160" reversible="yes">
|
|
<equation>CH3 + HCO [=] CH4 + CO</equation>
|
|
<reactants> CH3:1 HCO:1 </reactants>
|
|
<products> CH4:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.648e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 161 -->
|
|
<reaction id="gri30_rxn_161" reversible="yes">
|
|
<equation>CH3 + CH2O [=] HCO + CH4</equation>
|
|
<reactants> CH3:1 CH2O:1 </reactants>
|
|
<products> HCO:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3320 2.81 5860</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 162 -->
|
|
<reaction id="gri30_rxn_162" reversible="yes">
|
|
<equation>CH3 + CH3OH [=] CH2OH + CH4</equation>
|
|
<reactants> CH3:1 CH3OH:1 </reactants>
|
|
<products> CH2OH:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+007 1.5 9940</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 163 -->
|
|
<reaction id="gri30_rxn_163" reversible="yes">
|
|
<equation>CH3 + CH3OH [=] CH3O + CH4</equation>
|
|
<reactants> CH3:1 CH3OH:1 </reactants>
|
|
<products> CH3O:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+007 1.5 9940</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 164 -->
|
|
<reaction id="gri30_rxn_164" reversible="yes">
|
|
<equation>CH3 + C2H4 [=] C2H3 + CH4</equation>
|
|
<reactants> CH3:1 C2H4:1 </reactants>
|
|
<products> C2H3:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">227000 2 9200</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 165 -->
|
|
<reaction id="gri30_rxn_165" reversible="yes">
|
|
<equation>CH3 + C2H6 [=] C2H5 + CH4</equation>
|
|
<reactants> CH3:1 C2H6:1 </reactants>
|
|
<products> C2H5:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.14e+006 1.74 10450</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 166 -->
|
|
<reaction id="gri30_rxn_166" reversible="yes">
|
|
<equation>HCO + H2O [=] H + CO + H2O</equation>
|
|
<reactants> HCO:1 H2O:1 </reactants>
|
|
<products> H:1 CO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+018 -1 17000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 167 -->
|
|
<reaction id="gri30_rxn_167" reversible="yes" type="threeBody">
|
|
<equation>HCO + M [=] H + CO + M</equation>
|
|
<reactants> HCO:1 </reactants>
|
|
<products> H:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.87e+017 -1 17000</Arrhenius>
|
|
<efficiencies default="1">
|
|
C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 168 -->
|
|
<reaction id="gri30_rxn_168" reversible="yes">
|
|
<equation>HCO + O2 [=] HO2 + CO</equation>
|
|
<reactants> HCO:1 O2:1 </reactants>
|
|
<products> HO2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.345e+013 0 400</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 169 -->
|
|
<reaction id="gri30_rxn_169" reversible="yes">
|
|
<equation>CH2OH + O2 [=] HO2 + CH2O</equation>
|
|
<reactants> CH2OH:1 O2:1 </reactants>
|
|
<products> HO2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.8e+013 0 900</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 170 -->
|
|
<reaction id="gri30_rxn_170" reversible="yes">
|
|
<equation>CH3O + O2 [=] HO2 + CH2O</equation>
|
|
<reactants> CH3O:1 O2:1 </reactants>
|
|
<products> HO2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.28e-013 7.6 -3530</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 171 -->
|
|
<reaction id="gri30_rxn_171" reversible="yes">
|
|
<equation>C2H + O2 [=] HCO + CO</equation>
|
|
<reactants> C2H:1 O2:1 </reactants>
|
|
<products> HCO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 -755</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 172 -->
|
|
<reaction id="gri30_rxn_172" reversible="yes">
|
|
<equation>C2H + H2 [=] H + C2H2</equation>
|
|
<reactants> C2H:1 H2:1 </reactants>
|
|
<products> H:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.68e+010 0.9 1993</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 173 -->
|
|
<reaction id="gri30_rxn_173" reversible="yes">
|
|
<equation>C2H3 + O2 [=] HCO + CH2O</equation>
|
|
<reactants> C2H3:1 O2:1 </reactants>
|
|
<products> HCO:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.58e+016 -1.39 1015</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 174 -->
|
|
<reaction id="gri30_rxn_174" reversible="yes" type="falloff">
|
|
<equation>C2H4 (+ M) [=] H2 + C2H2 (+ M)</equation>
|
|
<reactants> C2H4:1 </reactants>
|
|
<products> H2:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="1">8e+012 0.44 86770</Arrhenius>
|
|
<Arrhenius order="2">1.58e+051 -9.3 97800</Arrhenius>
|
|
<falloff type="Troe"> 0.7345 180 1035 5417 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 175 -->
|
|
<reaction id="gri30_rxn_175" reversible="yes">
|
|
<equation>C2H5 + O2 [=] HO2 + C2H4</equation>
|
|
<reactants> C2H5:1 O2:1 </reactants>
|
|
<products> HO2:1 C2H4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8.4e+011 0 3875</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 176 -->
|
|
<reaction id="gri30_rxn_176" reversible="yes">
|
|
<equation>HCCO + O2 [=] OH + 2 CO</equation>
|
|
<reactants> HCCO:1 O2:1 </reactants>
|
|
<products> OH:1 CO:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.2e+012 0 854</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 177 -->
|
|
<reaction id="gri30_rxn_177" reversible="yes">
|
|
<equation>2 HCCO [=] 2 CO + C2H2</equation>
|
|
<reactants> HCCO:2 </reactants>
|
|
<products> CO:2 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 178 -->
|
|
<reaction id="gri30_rxn_178" reversible="yes">
|
|
<equation>N + NO [=] N2 + O</equation>
|
|
<reactants> N:1 NO:1 </reactants>
|
|
<products> N2:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.7e+013 0 355</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 179 -->
|
|
<reaction id="gri30_rxn_179" reversible="yes">
|
|
<equation>N + O2 [=] NO + O</equation>
|
|
<reactants> N:1 O2:1 </reactants>
|
|
<products> NO:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+009 1 6500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 180 -->
|
|
<reaction id="gri30_rxn_180" reversible="yes">
|
|
<equation>N + OH [=] NO + H</equation>
|
|
<reactants> N:1 OH:1 </reactants>
|
|
<products> NO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.36e+013 0 385</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 181 -->
|
|
<reaction id="gri30_rxn_181" reversible="yes">
|
|
<equation>N2O + O [=] N2 + O2</equation>
|
|
<reactants> N2O:1 O:1 </reactants>
|
|
<products> N2:1 O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.4e+012 0 10810</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 182 -->
|
|
<reaction id="gri30_rxn_182" reversible="yes">
|
|
<equation>N2O + O [=] 2 NO</equation>
|
|
<reactants> N2O:1 O:1 </reactants>
|
|
<products> NO:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.9e+013 0 23150</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 183 -->
|
|
<reaction id="gri30_rxn_183" reversible="yes">
|
|
<equation>N2O + H [=] N2 + OH</equation>
|
|
<reactants> N2O:1 H:1 </reactants>
|
|
<products> N2:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.87e+014 0 18880</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 184 -->
|
|
<reaction id="gri30_rxn_184" reversible="yes">
|
|
<equation>N2O + OH [=] N2 + HO2</equation>
|
|
<reactants> N2O:1 OH:1 </reactants>
|
|
<products> N2:1 HO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+012 0 21060</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 185 -->
|
|
<reaction id="gri30_rxn_185" reversible="yes" type="falloff">
|
|
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
|
|
<reactants> N2O:1 </reactants>
|
|
<products> N2:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="1">7.91e+010 0 56020</Arrhenius>
|
|
<Arrhenius order="2">6.37e+014 0 56640</Arrhenius>
|
|
<falloff type="Lindemann"/>
|
|
<efficiencies default="1">
|
|
AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 186 -->
|
|
<reaction id="gri30_rxn_186" reversible="yes">
|
|
<equation>HO2 + NO [=] NO2 + OH</equation>
|
|
<reactants> HO2:1 NO:1 </reactants>
|
|
<products> NO2:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.11e+012 0 -480</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 187 -->
|
|
<reaction id="gri30_rxn_187" reversible="yes" type="threeBody">
|
|
<equation>NO + O + M [=] NO2 + M</equation>
|
|
<reactants> NO:1 O:1 </reactants>
|
|
<products> NO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">1.06e+020 -1.41 0</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 188 -->
|
|
<reaction id="gri30_rxn_188" reversible="yes">
|
|
<equation>NO2 + O [=] NO + O2</equation>
|
|
<reactants> NO2:1 O:1 </reactants>
|
|
<products> NO:1 O2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.9e+012 0 -240</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 189 -->
|
|
<reaction id="gri30_rxn_189" reversible="yes">
|
|
<equation>NO2 + H [=] NO + OH</equation>
|
|
<reactants> NO2:1 H:1 </reactants>
|
|
<products> NO:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.32e+014 0 360</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 190 -->
|
|
<reaction id="gri30_rxn_190" reversible="yes">
|
|
<equation>NH + O [=] NO + H</equation>
|
|
<reactants> NH:1 O:1 </reactants>
|
|
<products> NO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 191 -->
|
|
<reaction id="gri30_rxn_191" reversible="yes">
|
|
<equation>NH + H [=] N + H2</equation>
|
|
<reactants> NH:1 H:1 </reactants>
|
|
<products> N:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.2e+013 0 330</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 192 -->
|
|
<reaction id="gri30_rxn_192" reversible="yes">
|
|
<equation>NH + OH [=] HNO + H</equation>
|
|
<reactants> NH:1 OH:1 </reactants>
|
|
<products> HNO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 193 -->
|
|
<reaction id="gri30_rxn_193" reversible="yes">
|
|
<equation>NH + OH [=] N + H2O</equation>
|
|
<reactants> NH:1 OH:1 </reactants>
|
|
<products> N:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+009 1.2 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 194 -->
|
|
<reaction id="gri30_rxn_194" reversible="yes">
|
|
<equation>NH + O2 [=] HNO + O</equation>
|
|
<reactants> NH:1 O2:1 </reactants>
|
|
<products> HNO:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">461000 2 6500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 195 -->
|
|
<reaction id="gri30_rxn_195" reversible="yes">
|
|
<equation>NH + O2 [=] NO + OH</equation>
|
|
<reactants> NH:1 O2:1 </reactants>
|
|
<products> NO:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.28e+006 1.5 100</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 196 -->
|
|
<reaction id="gri30_rxn_196" reversible="yes">
|
|
<equation>NH + N [=] N2 + H</equation>
|
|
<reactants> NH:1 N:1 </reactants>
|
|
<products> N2:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 197 -->
|
|
<reaction id="gri30_rxn_197" reversible="yes">
|
|
<equation>NH + H2O [=] HNO + H2</equation>
|
|
<reactants> NH:1 H2O:1 </reactants>
|
|
<products> HNO:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 13850</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 198 -->
|
|
<reaction id="gri30_rxn_198" reversible="yes">
|
|
<equation>NH + NO [=] N2 + OH</equation>
|
|
<reactants> NH:1 NO:1 </reactants>
|
|
<products> N2:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.16e+013 -0.23 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 199 -->
|
|
<reaction id="gri30_rxn_199" reversible="yes">
|
|
<equation>NH + NO [=] N2O + H</equation>
|
|
<reactants> NH:1 NO:1 </reactants>
|
|
<products> N2O:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.65e+014 -0.45 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 200 -->
|
|
<reaction id="gri30_rxn_200" reversible="yes">
|
|
<equation>NH2 + O [=] OH + NH</equation>
|
|
<reactants> NH2:1 O:1 </reactants>
|
|
<products> OH:1 NH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 201 -->
|
|
<reaction id="gri30_rxn_201" reversible="yes">
|
|
<equation>NH2 + O [=] H + HNO</equation>
|
|
<reactants> NH2:1 O:1 </reactants>
|
|
<products> H:1 HNO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.9e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 202 -->
|
|
<reaction id="gri30_rxn_202" reversible="yes">
|
|
<equation>NH2 + H [=] NH + H2</equation>
|
|
<reactants> NH2:1 H:1 </reactants>
|
|
<products> NH:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 3650</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 203 -->
|
|
<reaction id="gri30_rxn_203" reversible="yes">
|
|
<equation>NH2 + OH [=] NH + H2O</equation>
|
|
<reactants> NH2:1 OH:1 </reactants>
|
|
<products> NH:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+007 1.5 -460</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 204 -->
|
|
<reaction id="gri30_rxn_204" reversible="yes">
|
|
<equation>NNH [=] N2 + H</equation>
|
|
<reactants> NNH:1 </reactants>
|
|
<products> N2:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="1">3.3e+008 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 205 -->
|
|
<reaction id="gri30_rxn_205" reversible="yes" type="threeBody">
|
|
<equation>NNH + M [=] N2 + H + M</equation>
|
|
<reactants> NNH:1 </reactants>
|
|
<products> N2:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.3e+014 -0.11 4980</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 206 -->
|
|
<reaction id="gri30_rxn_206" reversible="yes">
|
|
<equation>NNH + O2 [=] HO2 + N2</equation>
|
|
<reactants> NNH:1 O2:1 </reactants>
|
|
<products> HO2:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 207 -->
|
|
<reaction id="gri30_rxn_207" reversible="yes">
|
|
<equation>NNH + O [=] OH + N2</equation>
|
|
<reactants> NNH:1 O:1 </reactants>
|
|
<products> OH:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 208 -->
|
|
<reaction id="gri30_rxn_208" reversible="yes">
|
|
<equation>NNH + O [=] NH + NO</equation>
|
|
<reactants> NNH:1 O:1 </reactants>
|
|
<products> NH:1 NO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 209 -->
|
|
<reaction id="gri30_rxn_209" reversible="yes">
|
|
<equation>NNH + H [=] H2 + N2</equation>
|
|
<reactants> NNH:1 H:1 </reactants>
|
|
<products> H2:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 210 -->
|
|
<reaction id="gri30_rxn_210" reversible="yes">
|
|
<equation>NNH + OH [=] H2O + N2</equation>
|
|
<reactants> NNH:1 OH:1 </reactants>
|
|
<products> H2O:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 211 -->
|
|
<reaction id="gri30_rxn_211" reversible="yes">
|
|
<equation>NNH + CH3 [=] CH4 + N2</equation>
|
|
<reactants> NNH:1 CH3:1 </reactants>
|
|
<products> CH4:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 212 -->
|
|
<reaction id="gri30_rxn_212" reversible="yes" type="threeBody">
|
|
<equation>H + NO + M [=] HNO + M</equation>
|
|
<reactants> H:1 NO:1 </reactants>
|
|
<products> HNO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="3">4.48e+019 -1.32 740</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 213 -->
|
|
<reaction id="gri30_rxn_213" reversible="yes">
|
|
<equation>HNO + O [=] NO + OH</equation>
|
|
<reactants> HNO:1 O:1 </reactants>
|
|
<products> NO:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.5e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 214 -->
|
|
<reaction id="gri30_rxn_214" reversible="yes">
|
|
<equation>HNO + H [=] H2 + NO</equation>
|
|
<reactants> HNO:1 H:1 </reactants>
|
|
<products> H2:1 NO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+011 0.72 660</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 215 -->
|
|
<reaction id="gri30_rxn_215" reversible="yes">
|
|
<equation>HNO + OH [=] NO + H2O</equation>
|
|
<reactants> HNO:1 OH:1 </reactants>
|
|
<products> NO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.3e+007 1.9 -950</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 216 -->
|
|
<reaction id="gri30_rxn_216" reversible="yes">
|
|
<equation>HNO + O2 [=] HO2 + NO</equation>
|
|
<reactants> HNO:1 O2:1 </reactants>
|
|
<products> HO2:1 NO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 13000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 217 -->
|
|
<reaction id="gri30_rxn_217" reversible="yes">
|
|
<equation>CN + O [=] CO + N</equation>
|
|
<reactants> CN:1 O:1 </reactants>
|
|
<products> CO:1 N:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">7.7e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 218 -->
|
|
<reaction id="gri30_rxn_218" reversible="yes">
|
|
<equation>CN + OH [=] NCO + H</equation>
|
|
<reactants> CN:1 OH:1 </reactants>
|
|
<products> NCO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 219 -->
|
|
<reaction id="gri30_rxn_219" reversible="yes">
|
|
<equation>CN + H2O [=] HCN + OH</equation>
|
|
<reactants> CN:1 H2O:1 </reactants>
|
|
<products> HCN:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8e+012 0 7460</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 220 -->
|
|
<reaction id="gri30_rxn_220" reversible="yes">
|
|
<equation>CN + O2 [=] NCO + O</equation>
|
|
<reactants> CN:1 O2:1 </reactants>
|
|
<products> NCO:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.14e+012 0 -440</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 221 -->
|
|
<reaction id="gri30_rxn_221" reversible="yes">
|
|
<equation>CN + H2 [=] HCN + H</equation>
|
|
<reactants> CN:1 H2:1 </reactants>
|
|
<products> HCN:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">295000 2.45 2240</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 222 -->
|
|
<reaction id="gri30_rxn_222" reversible="yes">
|
|
<equation>NCO + O [=] NO + CO</equation>
|
|
<reactants> NCO:1 O:1 </reactants>
|
|
<products> NO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.35e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 223 -->
|
|
<reaction id="gri30_rxn_223" reversible="yes">
|
|
<equation>NCO + H [=] NH + CO</equation>
|
|
<reactants> NCO:1 H:1 </reactants>
|
|
<products> NH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.4e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 224 -->
|
|
<reaction id="gri30_rxn_224" reversible="yes">
|
|
<equation>NCO + OH [=] NO + H + CO</equation>
|
|
<reactants> NCO:1 OH:1 </reactants>
|
|
<products> NO:1 H:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.5e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 225 -->
|
|
<reaction id="gri30_rxn_225" reversible="yes">
|
|
<equation>NCO + N [=] N2 + CO</equation>
|
|
<reactants> NCO:1 N:1 </reactants>
|
|
<products> N2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 226 -->
|
|
<reaction id="gri30_rxn_226" reversible="yes">
|
|
<equation>NCO + O2 [=] NO + CO2</equation>
|
|
<reactants> NCO:1 O2:1 </reactants>
|
|
<products> NO:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+012 0 20000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 227 -->
|
|
<reaction id="gri30_rxn_227" reversible="yes" type="threeBody">
|
|
<equation>NCO + M [=] N + CO + M</equation>
|
|
<reactants> NCO:1 </reactants>
|
|
<products> N:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.1e+014 0 54050</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 228 -->
|
|
<reaction id="gri30_rxn_228" reversible="yes">
|
|
<equation>NCO + NO [=] N2O + CO</equation>
|
|
<reactants> NCO:1 NO:1 </reactants>
|
|
<products> N2O:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.9e+017 -1.52 740</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 229 -->
|
|
<reaction id="gri30_rxn_229" reversible="yes">
|
|
<equation>NCO + NO [=] N2 + CO2</equation>
|
|
<reactants> NCO:1 NO:1 </reactants>
|
|
<products> N2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.8e+018 -2 800</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 230 -->
|
|
<reaction id="gri30_rxn_230" reversible="yes" type="threeBody">
|
|
<equation>HCN + M [=] H + CN + M</equation>
|
|
<reactants> HCN:1 </reactants>
|
|
<products> H:1 CN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.04e+029 -3.3 126600</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 231 -->
|
|
<reaction id="gri30_rxn_231" reversible="yes">
|
|
<equation>HCN + O [=] NCO + H</equation>
|
|
<reactants> HCN:1 O:1 </reactants>
|
|
<products> NCO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">20300 2.64 4980</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 232 -->
|
|
<reaction id="gri30_rxn_232" reversible="yes">
|
|
<equation>HCN + O [=] NH + CO</equation>
|
|
<reactants> HCN:1 O:1 </reactants>
|
|
<products> NH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5070 2.64 4980</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 233 -->
|
|
<reaction id="gri30_rxn_233" reversible="yes">
|
|
<equation>HCN + O [=] CN + OH</equation>
|
|
<reactants> HCN:1 O:1 </reactants>
|
|
<products> CN:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.91e+009 1.58 26600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 234 -->
|
|
<reaction id="gri30_rxn_234" reversible="yes">
|
|
<equation>HCN + OH [=] HOCN + H</equation>
|
|
<reactants> HCN:1 OH:1 </reactants>
|
|
<products> HOCN:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.1e+006 2.03 13370</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 235 -->
|
|
<reaction id="gri30_rxn_235" reversible="yes">
|
|
<equation>HCN + OH [=] HNCO + H</equation>
|
|
<reactants> HCN:1 OH:1 </reactants>
|
|
<products> HNCO:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4400 2.26 6400</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 236 -->
|
|
<reaction id="gri30_rxn_236" reversible="yes">
|
|
<equation>HCN + OH [=] NH2 + CO</equation>
|
|
<reactants> HCN:1 OH:1 </reactants>
|
|
<products> NH2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">160 2.56 9000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 237 -->
|
|
<reaction id="gri30_rxn_237" reversible="yes" type="falloff">
|
|
<equation>H + HCN (+ M) [=] H2CN (+ M)</equation>
|
|
<reactants> H:1 HCN:1 </reactants>
|
|
<products> H2CN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.3e+013 0 0</Arrhenius>
|
|
<Arrhenius order="3">1.4e+026 -3.4 1900</Arrhenius>
|
|
<falloff type="Lindemann"/>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 238 -->
|
|
<reaction id="gri30_rxn_238" reversible="yes">
|
|
<equation>H2CN + N [=] N2 + CH2</equation>
|
|
<reactants> H2CN:1 N:1 </reactants>
|
|
<products> N2:1 CH2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6e+013 0 400</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 239 -->
|
|
<reaction id="gri30_rxn_239" reversible="yes">
|
|
<equation>C + N2 [=] CN + N</equation>
|
|
<reactants> C:1 N2:1 </reactants>
|
|
<products> CN:1 N:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.3e+013 0 46020</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 240 -->
|
|
<reaction id="gri30_rxn_240" reversible="yes">
|
|
<equation>CH + N2 [=] HCN + N</equation>
|
|
<reactants> CH:1 N2:1 </reactants>
|
|
<products> HCN:1 N:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.12e+009 0.88 20130</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 241 -->
|
|
<reaction id="gri30_rxn_241" reversible="yes" type="falloff">
|
|
<equation>CH + N2 (+ M) [=] HCNN (+ M)</equation>
|
|
<reactants> CH:1 N2:1 </reactants>
|
|
<products> HCNN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.1e+012 0.15 0</Arrhenius>
|
|
<Arrhenius order="3">1.3e+025 -3.16 740</Arrhenius>
|
|
<falloff type="Troe"> 0.667 235 2117 4536 </falloff>
|
|
<efficiencies default="1">
|
|
AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 242 -->
|
|
<reaction id="gri30_rxn_242" reversible="yes">
|
|
<equation>CH2 + N2 [=] HCN + NH</equation>
|
|
<reactants> CH2:1 N2:1 </reactants>
|
|
<products> HCN:1 NH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 74000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 243 -->
|
|
<reaction id="gri30_rxn_243" reversible="yes">
|
|
<equation>CH2(S) + N2 [=] NH + HCN</equation>
|
|
<reactants> CH2(S):1 N2:1 </reactants>
|
|
<products> NH:1 HCN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+011 0 65000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 244 -->
|
|
<reaction id="gri30_rxn_244" reversible="yes">
|
|
<equation>C + NO [=] CN + O</equation>
|
|
<reactants> C:1 NO:1 </reactants>
|
|
<products> CN:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.9e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 245 -->
|
|
<reaction id="gri30_rxn_245" reversible="yes">
|
|
<equation>C + NO [=] CO + N</equation>
|
|
<reactants> C:1 NO:1 </reactants>
|
|
<products> CO:1 N:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.9e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 246 -->
|
|
<reaction id="gri30_rxn_246" reversible="yes">
|
|
<equation>CH + NO [=] HCN + O</equation>
|
|
<reactants> CH:1 NO:1 </reactants>
|
|
<products> HCN:1 O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 247 -->
|
|
<reaction id="gri30_rxn_247" reversible="yes">
|
|
<equation>CH + NO [=] H + NCO</equation>
|
|
<reactants> CH:1 NO:1 </reactants>
|
|
<products> H:1 NCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.62e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 248 -->
|
|
<reaction id="gri30_rxn_248" reversible="yes">
|
|
<equation>CH + NO [=] N + HCO</equation>
|
|
<reactants> CH:1 NO:1 </reactants>
|
|
<products> N:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.46e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 249 -->
|
|
<reaction id="gri30_rxn_249" reversible="yes">
|
|
<equation>CH2 + NO [=] H + HNCO</equation>
|
|
<reactants> CH2:1 NO:1 </reactants>
|
|
<products> H:1 HNCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.1e+017 -1.38 1270</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 250 -->
|
|
<reaction id="gri30_rxn_250" reversible="yes">
|
|
<equation>CH2 + NO [=] OH + HCN</equation>
|
|
<reactants> CH2:1 NO:1 </reactants>
|
|
<products> OH:1 HCN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.9e+014 -0.69 760</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 251 -->
|
|
<reaction id="gri30_rxn_251" reversible="yes">
|
|
<equation>CH2 + NO [=] H + HCNO</equation>
|
|
<reactants> CH2:1 NO:1 </reactants>
|
|
<products> H:1 HCNO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.8e+013 -0.36 580</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 252 -->
|
|
<reaction id="gri30_rxn_252" reversible="yes">
|
|
<equation>CH2(S) + NO [=] H + HNCO</equation>
|
|
<reactants> CH2(S):1 NO:1 </reactants>
|
|
<products> H:1 HNCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.1e+017 -1.38 1270</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 253 -->
|
|
<reaction id="gri30_rxn_253" reversible="yes">
|
|
<equation>CH2(S) + NO [=] OH + HCN</equation>
|
|
<reactants> CH2(S):1 NO:1 </reactants>
|
|
<products> OH:1 HCN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.9e+014 -0.69 760</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 254 -->
|
|
<reaction id="gri30_rxn_254" reversible="yes">
|
|
<equation>CH2(S) + NO [=] H + HCNO</equation>
|
|
<reactants> CH2(S):1 NO:1 </reactants>
|
|
<products> H:1 HCNO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.8e+013 -0.36 580</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 255 -->
|
|
<reaction id="gri30_rxn_255" reversible="yes">
|
|
<equation>CH3 + NO [=] HCN + H2O</equation>
|
|
<reactants> CH3:1 NO:1 </reactants>
|
|
<products> HCN:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.6e+013 0 28800</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 256 -->
|
|
<reaction id="gri30_rxn_256" reversible="yes">
|
|
<equation>CH3 + NO [=] H2CN + OH</equation>
|
|
<reactants> CH3:1 NO:1 </reactants>
|
|
<products> H2CN:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+012 0 21750</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 257 -->
|
|
<reaction id="gri30_rxn_257" reversible="yes">
|
|
<equation>HCNN + O [=] CO + H + N2</equation>
|
|
<reactants> HCNN:1 O:1 </reactants>
|
|
<products> CO:1 H:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 258 -->
|
|
<reaction id="gri30_rxn_258" reversible="yes">
|
|
<equation>HCNN + O [=] HCN + NO</equation>
|
|
<reactants> HCNN:1 O:1 </reactants>
|
|
<products> HCN:1 NO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 259 -->
|
|
<reaction id="gri30_rxn_259" reversible="yes">
|
|
<equation>HCNN + O2 [=] O + HCO + N2</equation>
|
|
<reactants> HCNN:1 O2:1 </reactants>
|
|
<products> O:1 HCO:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 260 -->
|
|
<reaction id="gri30_rxn_260" reversible="yes">
|
|
<equation>HCNN + OH [=] H + HCO + N2</equation>
|
|
<reactants> HCNN:1 OH:1 </reactants>
|
|
<products> H:1 HCO:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 261 -->
|
|
<reaction id="gri30_rxn_261" reversible="yes">
|
|
<equation>HCNN + H [=] CH2 + N2</equation>
|
|
<reactants> HCNN:1 H:1 </reactants>
|
|
<products> CH2:1 N2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 262 -->
|
|
<reaction id="gri30_rxn_262" reversible="yes">
|
|
<equation>HNCO + O [=] NH + CO2</equation>
|
|
<reactants> HNCO:1 O:1 </reactants>
|
|
<products> NH:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.8e+007 1.41 8500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 263 -->
|
|
<reaction id="gri30_rxn_263" reversible="yes">
|
|
<equation>HNCO + O [=] HNO + CO</equation>
|
|
<reactants> HNCO:1 O:1 </reactants>
|
|
<products> HNO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+008 1.57 44000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 264 -->
|
|
<reaction id="gri30_rxn_264" reversible="yes">
|
|
<equation>HNCO + O [=] NCO + OH</equation>
|
|
<reactants> HNCO:1 O:1 </reactants>
|
|
<products> NCO:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.2e+006 2.11 11400</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 265 -->
|
|
<reaction id="gri30_rxn_265" reversible="yes">
|
|
<equation>HNCO + H [=] NH2 + CO</equation>
|
|
<reactants> HNCO:1 H:1 </reactants>
|
|
<products> NH2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.25e+007 1.7 3800</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 266 -->
|
|
<reaction id="gri30_rxn_266" reversible="yes">
|
|
<equation>HNCO + H [=] H2 + NCO</equation>
|
|
<reactants> HNCO:1 H:1 </reactants>
|
|
<products> H2:1 NCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">105000 2.5 13300</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 267 -->
|
|
<reaction id="gri30_rxn_267" reversible="yes">
|
|
<equation>HNCO + OH [=] NCO + H2O</equation>
|
|
<reactants> HNCO:1 OH:1 </reactants>
|
|
<products> NCO:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.3e+007 1.5 3600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 268 -->
|
|
<reaction id="gri30_rxn_268" reversible="yes">
|
|
<equation>HNCO + OH [=] NH2 + CO2</equation>
|
|
<reactants> HNCO:1 OH:1 </reactants>
|
|
<products> NH2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.3e+006 1.5 3600</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 269 -->
|
|
<reaction id="gri30_rxn_269" reversible="yes" type="threeBody">
|
|
<equation>HNCO + M [=] NH + CO + M</equation>
|
|
<reactants> HNCO:1 </reactants>
|
|
<products> NH:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.18e+016 0 84720</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 270 -->
|
|
<reaction id="gri30_rxn_270" reversible="yes">
|
|
<equation>HCNO + H [=] H + HNCO</equation>
|
|
<reactants> HCNO:1 H:1 </reactants>
|
|
<products> H:1 HNCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.1e+015 -0.69 2850</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 271 -->
|
|
<reaction id="gri30_rxn_271" reversible="yes">
|
|
<equation>HCNO + H [=] OH + HCN</equation>
|
|
<reactants> HCNO:1 H:1 </reactants>
|
|
<products> OH:1 HCN:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.7e+011 0.18 2120</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 272 -->
|
|
<reaction id="gri30_rxn_272" reversible="yes">
|
|
<equation>HCNO + H [=] NH2 + CO</equation>
|
|
<reactants> HCNO:1 H:1 </reactants>
|
|
<products> NH2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.7e+014 -0.75 2890</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 273 -->
|
|
<reaction id="gri30_rxn_273" reversible="yes">
|
|
<equation>HOCN + H [=] H + HNCO</equation>
|
|
<reactants> HOCN:1 H:1 </reactants>
|
|
<products> H:1 HNCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+007 2 2000</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 274 -->
|
|
<reaction id="gri30_rxn_274" reversible="yes">
|
|
<equation>HCCO + NO [=] HCNO + CO</equation>
|
|
<reactants> HCCO:1 NO:1 </reactants>
|
|
<products> HCNO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9e+012 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 275 -->
|
|
<reaction id="gri30_rxn_275" reversible="yes">
|
|
<equation>CH3 + N [=] H2CN + H</equation>
|
|
<reactants> CH3:1 N:1 </reactants>
|
|
<products> H2CN:1 H:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.1e+014 -0.31 290</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 276 -->
|
|
<reaction id="gri30_rxn_276" reversible="yes">
|
|
<equation>CH3 + N [=] HCN + H2</equation>
|
|
<reactants> CH3:1 N:1 </reactants>
|
|
<products> HCN:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.7e+012 0.15 -90</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 277 -->
|
|
<reaction id="gri30_rxn_277" reversible="yes">
|
|
<equation>NH3 + H [=] NH2 + H2</equation>
|
|
<reactants> NH3:1 H:1 </reactants>
|
|
<products> NH2:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">540000 2.4 9915</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 278 -->
|
|
<reaction id="gri30_rxn_278" reversible="yes">
|
|
<equation>NH3 + OH [=] NH2 + H2O</equation>
|
|
<reactants> NH3:1 OH:1 </reactants>
|
|
<products> NH2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+007 1.6 955</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 279 -->
|
|
<reaction id="gri30_rxn_279" reversible="yes">
|
|
<equation>NH3 + O [=] NH2 + OH</equation>
|
|
<reactants> NH3:1 O:1 </reactants>
|
|
<products> NH2:1 OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.4e+006 1.94 6460</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 280 -->
|
|
<reaction id="gri30_rxn_280" reversible="yes">
|
|
<equation>NH + CO2 [=] HNO + CO</equation>
|
|
<reactants> NH:1 CO2:1 </reactants>
|
|
<products> HNO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1e+013 0 14350</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 281 -->
|
|
<reaction id="gri30_rxn_281" reversible="yes">
|
|
<equation>CN + NO2 [=] NCO + NO</equation>
|
|
<reactants> CN:1 NO2:1 </reactants>
|
|
<products> NCO:1 NO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.16e+015 -0.752 345</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 282 -->
|
|
<reaction id="gri30_rxn_282" reversible="yes">
|
|
<equation>NCO + NO2 [=] N2O + CO2</equation>
|
|
<reactants> NCO:1 NO2:1 </reactants>
|
|
<products> N2O:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.25e+012 0 -705</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 283 -->
|
|
<reaction id="gri30_rxn_283" reversible="yes">
|
|
<equation>N + CO2 [=] NO + CO</equation>
|
|
<reactants> N:1 CO2:1 </reactants>
|
|
<products> NO:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3e+012 0 11300</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 284 -->
|
|
<reaction id="gri30_rxn_284" reversible="no">
|
|
<equation>O + CH3 =] H + H2 + CO</equation>
|
|
<reactants> O:1 CH3:1 </reactants>
|
|
<products> H:1 H2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.37e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 285 -->
|
|
<reaction id="gri30_rxn_285" reversible="yes">
|
|
<equation>O + C2H4 [=] H + CH2CHO</equation>
|
|
<reactants> O:1 C2H4:1 </reactants>
|
|
<products> H:1 CH2CHO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.7e+006 1.83 220</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 286 -->
|
|
<reaction id="gri30_rxn_286" reversible="yes">
|
|
<equation>O + C2H5 [=] H + CH3CHO</equation>
|
|
<reactants> O:1 C2H5:1 </reactants>
|
|
<products> H:1 CH3CHO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.096e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 287 -->
|
|
<reaction id="gri30_rxn_287" reversible="yes">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<reactants> OH:1 HO2:1 </reactants>
|
|
<products> O2:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5e+015 0 17330</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_87</duplicate>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 288 -->
|
|
<reaction id="gri30_rxn_288" reversible="no">
|
|
<equation>OH + CH3 =] H2 + CH2O</equation>
|
|
<reactants> OH:1 CH3:1 </reactants>
|
|
<products> H2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">8e+009 0.5 -1755</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 289 -->
|
|
<reaction id="gri30_rxn_289" reversible="yes" type="falloff">
|
|
<equation>CH + H2 (+ M) [=] CH3 (+ M)</equation>
|
|
<reactants> CH:1 H2:1 </reactants>
|
|
<products> CH3:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.97e+012 0.43 -370</Arrhenius>
|
|
<Arrhenius order="3">4.82e+025 -2.8 590</Arrhenius>
|
|
<falloff type="Troe"> 0.578 122 2535 9365 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 290 -->
|
|
<reaction id="gri30_rxn_290" reversible="no">
|
|
<equation>CH2 + O2 =] 2 H + CO2</equation>
|
|
<reactants> CH2:1 O2:1 </reactants>
|
|
<products> H:2 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.8e+012 0 1500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 291 -->
|
|
<reaction id="gri30_rxn_291" reversible="yes">
|
|
<equation>CH2 + O2 [=] O + CH2O</equation>
|
|
<reactants> CH2:1 O2:1 </reactants>
|
|
<products> O:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.4e+012 0 1500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 292 -->
|
|
<reaction id="gri30_rxn_292" reversible="no">
|
|
<equation>CH2 + CH2 =] 2 H + C2H2</equation>
|
|
<reactants> CH2:1 CH2:1 </reactants>
|
|
<products> H:2 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2e+014 0 10989</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 293 -->
|
|
<reaction id="gri30_rxn_293" reversible="no">
|
|
<equation>CH2(S) + H2O =] H2 + CH2O</equation>
|
|
<reactants> CH2(S):1 H2O:1 </reactants>
|
|
<products> H2:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">6.82e+010 0.25 -935</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 294 -->
|
|
<reaction id="gri30_rxn_294" reversible="yes">
|
|
<equation>C2H3 + O2 [=] O + CH2CHO</equation>
|
|
<reactants> C2H3:1 O2:1 </reactants>
|
|
<products> O:1 CH2CHO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.03e+011 0.29 11</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 295 -->
|
|
<reaction id="gri30_rxn_295" reversible="yes">
|
|
<equation>C2H3 + O2 [=] HO2 + C2H2</equation>
|
|
<reactants> C2H3:1 O2:1 </reactants>
|
|
<products> HO2:1 C2H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.337e+006 1.61 -384</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 296 -->
|
|
<reaction id="gri30_rxn_296" reversible="yes">
|
|
<equation>O + CH3CHO [=] OH + CH2CHO</equation>
|
|
<reactants> O:1 CH3CHO:1 </reactants>
|
|
<products> OH:1 CH2CHO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.84e+012 0 1808</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 297 -->
|
|
<reaction id="gri30_rxn_297" reversible="no">
|
|
<equation>O + CH3CHO =] OH + CH3 + CO</equation>
|
|
<reactants> O:1 CH3CHO:1 </reactants>
|
|
<products> OH:1 CH3:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">5.84e+012 0 1808</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 298 -->
|
|
<reaction id="gri30_rxn_298" reversible="no">
|
|
<equation>O2 + CH3CHO =] HO2 + CH3 + CO</equation>
|
|
<reactants> O2:1 CH3CHO:1 </reactants>
|
|
<products> HO2:1 CH3:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.01e+013 0 39150</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 299 -->
|
|
<reaction id="gri30_rxn_299" reversible="yes">
|
|
<equation>H + CH3CHO [=] CH2CHO + H2</equation>
|
|
<reactants> H:1 CH3CHO:1 </reactants>
|
|
<products> CH2CHO:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.05e+009 1.16 2405</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 300 -->
|
|
<reaction id="gri30_rxn_300" reversible="no">
|
|
<equation>H + CH3CHO =] CH3 + H2 + CO</equation>
|
|
<reactants> H:1 CH3CHO:1 </reactants>
|
|
<products> CH3:1 H2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.05e+009 1.16 2405</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 301 -->
|
|
<reaction id="gri30_rxn_301" reversible="no">
|
|
<equation>OH + CH3CHO =] CH3 + H2O + CO</equation>
|
|
<reactants> OH:1 CH3CHO:1 </reactants>
|
|
<products> CH3:1 H2O:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.343e+010 0.73 -1113</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 302 -->
|
|
<reaction id="gri30_rxn_302" reversible="no">
|
|
<equation>HO2 + CH3CHO =] CH3 + H2O2 + CO</equation>
|
|
<reactants> HO2:1 CH3CHO:1 </reactants>
|
|
<products> CH3:1 H2O2:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.01e+012 0 11923</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 303 -->
|
|
<reaction id="gri30_rxn_303" reversible="no">
|
|
<equation>CH3 + CH3CHO =] CH3 + CH4 + CO</equation>
|
|
<reactants> CH3:1 CH3CHO:1 </reactants>
|
|
<products> CH3:1 CH4:1 CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.72e+006 1.77 5920</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 304 -->
|
|
<reaction id="gri30_rxn_304" reversible="yes" type="falloff">
|
|
<equation>H + CH2CO (+ M) [=] CH2CHO (+ M)</equation>
|
|
<reactants> H:1 CH2CO:1 </reactants>
|
|
<products> CH2CHO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.865e+011 0.422 -1755</Arrhenius>
|
|
<Arrhenius order="3">1.012e+042 -7.63 3854</Arrhenius>
|
|
<falloff type="Troe"> 0.465 201 1773 5333 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 305 -->
|
|
<reaction id="gri30_rxn_305" reversible="no">
|
|
<equation>O + CH2CHO =] H + CH2 + CO2</equation>
|
|
<reactants> O:1 CH2CHO:1 </reactants>
|
|
<products> H:1 CH2:1 CO2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.5e+014 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 306 -->
|
|
<reaction id="gri30_rxn_306" reversible="no">
|
|
<equation>O2 + CH2CHO =] OH + CO + CH2O</equation>
|
|
<reactants> O2:1 CH2CHO:1 </reactants>
|
|
<products> OH:1 CO:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.81e+010 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 307 -->
|
|
<reaction id="gri30_rxn_307" reversible="no">
|
|
<equation>O2 + CH2CHO =] OH + 2 HCO</equation>
|
|
<reactants> O2:1 CH2CHO:1 </reactants>
|
|
<products> OH:1 HCO:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.35e+010 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 308 -->
|
|
<reaction id="gri30_rxn_308" reversible="yes">
|
|
<equation>H + CH2CHO [=] CH3 + HCO</equation>
|
|
<reactants> H:1 CH2CHO:1 </reactants>
|
|
<products> CH3:1 HCO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 309 -->
|
|
<reaction id="gri30_rxn_309" reversible="yes">
|
|
<equation>H + CH2CHO [=] CH2CO + H2</equation>
|
|
<reactants> H:1 CH2CHO:1 </reactants>
|
|
<products> CH2CO:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.1e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 310 -->
|
|
<reaction id="gri30_rxn_310" reversible="yes">
|
|
<equation>OH + CH2CHO [=] H2O + CH2CO</equation>
|
|
<reactants> OH:1 CH2CHO:1 </reactants>
|
|
<products> H2O:1 CH2CO:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.2e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 311 -->
|
|
<reaction id="gri30_rxn_311" reversible="yes">
|
|
<equation>OH + CH2CHO [=] HCO + CH2OH</equation>
|
|
<reactants> OH:1 CH2CHO:1 </reactants>
|
|
<products> HCO:1 CH2OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.01e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 312 -->
|
|
<reaction id="gri30_rxn_312" reversible="yes" type="falloff">
|
|
<equation>CH3 + C2H5 (+ M) [=] C3H8 (+ M)</equation>
|
|
<reactants> CH3:1 C2H5:1 </reactants>
|
|
<products> C3H8:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.43e+012 0 0</Arrhenius>
|
|
<Arrhenius order="3">2.71e+074 -16.82 13065</Arrhenius>
|
|
<falloff type="Troe"> 0.1527 291 2742 7748 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 313 -->
|
|
<reaction id="gri30_rxn_313" reversible="yes">
|
|
<equation>O + C3H8 [=] OH + C3H7</equation>
|
|
<reactants> O:1 C3H8:1 </reactants>
|
|
<products> OH:1 C3H7:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">193000 2.68 3716</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 314 -->
|
|
<reaction id="gri30_rxn_314" reversible="yes">
|
|
<equation>H + C3H8 [=] C3H7 + H2</equation>
|
|
<reactants> H:1 C3H8:1 </reactants>
|
|
<products> C3H7:1 H2:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.32e+006 2.54 6756</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 315 -->
|
|
<reaction id="gri30_rxn_315" reversible="yes">
|
|
<equation>OH + C3H8 [=] C3H7 + H2O</equation>
|
|
<reactants> OH:1 C3H8:1 </reactants>
|
|
<products> C3H7:1 H2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.16e+007 1.8 934</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 316 -->
|
|
<reaction id="gri30_rxn_316" reversible="yes">
|
|
<equation>C3H7 + H2O2 [=] HO2 + C3H8</equation>
|
|
<reactants> C3H7:1 H2O2:1 </reactants>
|
|
<products> HO2:1 C3H8:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">378 2.72 1500</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 317 -->
|
|
<reaction id="gri30_rxn_317" reversible="yes">
|
|
<equation>CH3 + C3H8 [=] C3H7 + CH4</equation>
|
|
<reactants> CH3:1 C3H8:1 </reactants>
|
|
<products> C3H7:1 CH4:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">0.903 3.65 7154</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 318 -->
|
|
<reaction id="gri30_rxn_318" reversible="yes" type="falloff">
|
|
<equation>CH3 + C2H4 (+ M) [=] C3H7 (+ M)</equation>
|
|
<reactants> CH3:1 C2H4:1 </reactants>
|
|
<products> C3H7:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.55e+006 1.6 5700</Arrhenius>
|
|
<Arrhenius order="3">3e+063 -14.6 18170</Arrhenius>
|
|
<falloff type="Troe"> 0.1894 277 8748 7891 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 319 -->
|
|
<reaction id="gri30_rxn_319" reversible="yes">
|
|
<equation>O + C3H7 [=] C2H5 + CH2O</equation>
|
|
<reactants> O:1 C3H7:1 </reactants>
|
|
<products> C2H5:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">9.64e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 320 -->
|
|
<reaction id="gri30_rxn_320" reversible="yes" type="falloff">
|
|
<equation>H + C3H7 (+ M) [=] C3H8 (+ M)</equation>
|
|
<reactants> H:1 C3H7:1 </reactants>
|
|
<products> C3H8:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">3.613e+013 0 0</Arrhenius>
|
|
<Arrhenius order="3">4.42e+061 -13.545 11357</Arrhenius>
|
|
<falloff type="Troe"> 0.315 369 3285 6667 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 321 -->
|
|
<reaction id="gri30_rxn_321" reversible="yes">
|
|
<equation>H + C3H7 [=] CH3 + C2H5</equation>
|
|
<reactants> H:1 C3H7:1 </reactants>
|
|
<products> CH3:1 C2H5:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">4.06e+006 2.19 890</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 322 -->
|
|
<reaction id="gri30_rxn_322" reversible="yes">
|
|
<equation>OH + C3H7 [=] C2H5 + CH2OH</equation>
|
|
<reactants> OH:1 C3H7:1 </reactants>
|
|
<products> C2H5:1 CH2OH:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.41e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 323 -->
|
|
<reaction id="gri30_rxn_323" reversible="yes">
|
|
<equation>HO2 + C3H7 [=] O2 + C3H8</equation>
|
|
<reactants> HO2:1 C3H7:1 </reactants>
|
|
<products> O2:1 C3H8:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.55e+010 0.255 -943</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 324 -->
|
|
<reaction id="gri30_rxn_324" reversible="no">
|
|
<equation>HO2 + C3H7 =] OH + C2H5 + CH2O</equation>
|
|
<reactants> HO2:1 C3H7:1 </reactants>
|
|
<products> OH:1 C2H5:1 CH2O:1 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">2.41e+013 0 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- gri30 reaction 325 -->
|
|
<reaction id="gri30_rxn_325" reversible="yes">
|
|
<equation>CH3 + C3H7 [=] 2 C2H5</equation>
|
|
<reactants> CH3:1 C3H7:1 </reactants>
|
|
<products> C2H5:2 </products>
|
|
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
|
<Arrhenius order="2">1.927e+013 -0.32 0</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml> |