715 lines
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24 KiB
XML
715 lines
No EOL
24 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<!-- generated from h2o2.inp by ck2ctml. -->
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<!-- transport data from ../transport/gri30_tran.dat. -->
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<phase id="ohmech">
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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 Ar </elementArray>
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<speciesArray datasrc="#ohmech_species_data">
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H2 H O O2 OH H2O HO2 H2O2 AR
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</speciesArray>
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<reactionArray datasrc="#ohmech_rxn_data">
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<include max="27" min="1" prefix="ohmech_rxn_"/>
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</reactionArray>
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<kinetics model="GasKinetics"/>
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</phase>
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<!-- species data -->
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<speciesData id="ohmech_species_data">
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<!-- H2 -->
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<species id="ohmech_s_H2" name="H2">
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<note>TPIS78</note>
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<atomArray> H:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05,
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2.015720940E-08, -7.376117610E-12, -9.179351730E+02,
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6.830102380E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07,
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-1.795663940E-10, 2.002553760E-14, -9.501589220E+02,
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-3.205023310E+00
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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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<LJ_welldepth units="Kelvin">3.800000000E+01</LJ_welldepth>
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<LJ_diameter units="A">2.920000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">7.900000000E-01</polarizability>
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<rotRelax>2.800000000E+02</rotRelax>
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</transport>
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</species>
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<!-- H -->
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<species id="ohmech_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15,
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2.300816320E-18, -9.277323320E-22, 2.547365990E+04,
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-4.466828530E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14,
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-4.735152350E-18, 4.981973570E-22, 2.547365990E+04,
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-4.466829140E-01
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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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<LJ_welldepth units="Kelvin">1.450000000E+02</LJ_welldepth>
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<LJ_diameter units="A">2.050000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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</transport>
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</species>
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<!-- O -->
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<species id="ohmech_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.168267100E+00, -3.279318840E-03, 6.643063960E-06,
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-6.128066240E-09, 2.112659710E-12, 2.912225920E+04,
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2.051933460E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.569420780E+00, -8.597411370E-05, 4.194845890E-08,
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-1.001777990E-11, 1.228336910E-15, 2.921757910E+04,
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4.784338640E+00
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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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<LJ_welldepth units="Kelvin">8.000000000E+01</LJ_welldepth>
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<LJ_diameter units="A">2.750000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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</transport>
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</species>
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<!-- O2 -->
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<species id="ohmech_s_O2" name="O2">
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<note>TPIS89</note>
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<atomArray> O:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.782456360E+00, -2.996734160E-03, 9.847302010E-06,
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-9.681295090E-09, 3.243728370E-12, -1.063943560E+03,
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3.657675730E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.282537840E+00, 1.483087540E-03, -7.579666690E-07,
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2.094705550E-10, -2.167177940E-14, -1.088457720E+03,
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5.453231290E+00
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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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<LJ_welldepth units="Kelvin">1.074000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.458000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">1.600000000E+00</polarizability>
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<rotRelax>3.800000000E+00</rotRelax>
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</transport>
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</species>
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<!-- OH -->
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<species id="ohmech_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.992015430E+00, -2.401317520E-03, 4.617938410E-06,
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-3.881133330E-09, 1.364114700E-12, 3.615080560E+03,
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-1.039254580E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.092887670E+00, 5.484297160E-04, 1.265052280E-07,
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-8.794615560E-11, 1.174123760E-14, 3.858657000E+03,
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4.476696100E+00
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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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<LJ_welldepth units="Kelvin">8.000000000E+01</LJ_welldepth>
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<LJ_diameter units="A">2.750000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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</transport>
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</species>
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<!-- H2O -->
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<species id="ohmech_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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4.198640560E+00, -2.036434100E-03, 6.520402110E-06,
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-5.487970620E-09, 1.771978170E-12, -3.029372670E+04,
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-8.490322080E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.033992490E+00, 2.176918040E-03, -1.640725180E-07,
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-9.704198700E-11, 1.682009920E-14, -3.000429710E+04,
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4.966770100E+00
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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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<LJ_welldepth units="Kelvin">5.724000000E+02</LJ_welldepth>
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<LJ_diameter units="A">2.605000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">1.844000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>4.000000000E+00</rotRelax>
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</transport>
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</species>
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<!-- HO2 -->
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<species id="ohmech_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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4.301798010E+00, -4.749120510E-03, 2.115828910E-05,
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-2.427638940E-08, 9.292251240E-12, 2.948080400E+02,
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3.716662450E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.017210900E+00, 2.239820130E-03, -6.336581500E-07,
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1.142463700E-10, -1.079085350E-14, 1.118567130E+02,
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3.785102150E+00
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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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<LJ_welldepth units="Kelvin">1.074000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.458000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>1.000000000E+00</rotRelax>
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</transport>
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</species>
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<!-- H2O2 -->
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<species id="ohmech_s_H2O2" name="H2O2">
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<note>L 7/88</note>
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<atomArray> H:2 O:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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4.276112690E+00, -5.428224170E-04, 1.673357010E-05,
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-2.157708130E-08, 8.624543630E-12, -1.770258210E+04,
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3.435050740E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.165002850E+00, 4.908316940E-03, -1.901392250E-06,
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3.711859860E-10, -2.879083050E-14, -1.786178770E+04,
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2.916156620E+00
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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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<LJ_welldepth units="Kelvin">1.074000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.458000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>3.800000000E+00</rotRelax>
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</transport>
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</species>
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<!-- AR -->
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<species id="ohmech_s_AR" name="AR">
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<note>120186</note>
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<atomArray> Ar:1 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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4.366000000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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4.366000000E+00
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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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<LJ_welldepth units="Kelvin">1.365000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.330000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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</transport>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="ohmech_rxn_data">
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<!-- ohmech reaction 1 -->
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<reaction id="ohmech_rxn_1" reversible="yes" type="threeBody">
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<equation>2 O + M [=] O2 + M</equation>
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<reactants> O:2 </reactants>
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<products> O2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm6/mol2/s">1.200000000E+17</A>
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<b>-1.000000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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<efficiencies default="1">
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AR:0.83 H2:2.4 H2O:15.4
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</efficiencies>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 2 -->
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<reaction id="ohmech_rxn_2" reversible="yes" type="threeBody">
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<equation>O + H + M [=] OH + M</equation>
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<reactants> O:1 H:1 </reactants>
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<products> OH:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm6/mol2/s">5.000000000E+17</A>
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<b>-1.000000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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<efficiencies default="1">
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AR:0.7 H2:2 H2O:6
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</efficiencies>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 3 -->
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<reaction id="ohmech_rxn_3" reversible="yes">
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<equation>O + H2 [=] H + OH</equation>
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<reactants> O:1 H2:1 </reactants>
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<products> H:1 OH:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">3.870000000E+04</A>
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<b>2.700000000E+00</b>
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<E units="cal/mol">6.260000000E+03</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 4 -->
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<reaction id="ohmech_rxn_4" reversible="yes">
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<equation>O + HO2 [=] OH + O2</equation>
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<reactants> O:1 HO2:1 </reactants>
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<products> OH:1 O2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">2.000000000E+13</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 5 -->
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<reaction id="ohmech_rxn_5" reversible="yes">
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<equation>O + H2O2 [=] OH + HO2</equation>
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<reactants> O:1 H2O2:1 </reactants>
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<products> OH:1 HO2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">9.630000000E+06</A>
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<b>2.000000000E+00</b>
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<E units="cal/mol">4.000000000E+03</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 6 -->
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<reaction id="ohmech_rxn_6" reversible="yes">
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<equation>H + 2 O2 [=] HO2 + O2</equation>
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<reactants> H:1 O2:2 </reactants>
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<products> HO2:1 O2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm6/mol2/s">2.080000000E+19</A>
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<b>-1.240000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- ohmech reaction 7 -->
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<reaction id="ohmech_rxn_7" reversible="yes">
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<equation>H + O2 + H2O [=] HO2 + H2O</equation>
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<reactants> H:1 O2:1 H2O:1 </reactants>
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<products> HO2:1 H2O:1 </products>
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<rateCoeff>
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<Arrhenius>
|
|
<A units="cm6/mol2/s">1.126000000E+19</A>
|
|
<b>-7.600000000E-01</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 8 -->
|
|
<reaction id="ohmech_rxn_8" reversible="yes">
|
|
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
|
<reactants> H:1 O2:1 AR:1 </reactants>
|
|
<products> HO2:1 AR:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm6/mol2/s">7.000000000E+17</A>
|
|
<b>-8.000000000E-01</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 9 -->
|
|
<reaction id="ohmech_rxn_9" reversible="yes">
|
|
<equation>H + O2 [=] O + OH</equation>
|
|
<reactants> H:1 O2:1 </reactants>
|
|
<products> O:1 OH:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">2.650000000E+16</A>
|
|
<b>-6.707000000E-01</b>
|
|
<E units="cal/mol">1.704100000E+04</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 10 -->
|
|
<reaction id="ohmech_rxn_10" reversible="yes" type="threeBody">
|
|
<equation>2 H + M [=] H2 + M</equation>
|
|
<reactants> H:2 </reactants>
|
|
<products> H2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm6/mol2/s">1.000000000E+18</A>
|
|
<b>-1.000000000E+00</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.63 H2:0 H2O:0
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 11 -->
|
|
<reaction id="ohmech_rxn_11" reversible="yes">
|
|
<equation>2 H + H2 [=] 2 H2</equation>
|
|
<reactants> H:2 H2:1 </reactants>
|
|
<products> H2:2 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm6/mol2/s">9.000000000E+16</A>
|
|
<b>-6.000000000E-01</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 12 -->
|
|
<reaction id="ohmech_rxn_12" reversible="yes">
|
|
<equation>2 H + H2O [=] H2 + H2O</equation>
|
|
<reactants> H:2 H2O:1 </reactants>
|
|
<products> H2:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm6/mol2/s">6.000000000E+19</A>
|
|
<b>-1.250000000E+00</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 13 -->
|
|
<reaction id="ohmech_rxn_13" reversible="yes" type="threeBody">
|
|
<equation>H + OH + M [=] H2O + M</equation>
|
|
<reactants> H:1 OH:1 </reactants>
|
|
<products> H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm6/mol2/s">2.200000000E+22</A>
|
|
<b>-2.000000000E+00</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1">
|
|
AR:0.38 H2:0.73 H2O:3.65
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 14 -->
|
|
<reaction id="ohmech_rxn_14" reversible="yes">
|
|
<equation>H + HO2 [=] O + H2O</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> O:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">3.970000000E+12</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">6.710000000E+02</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 15 -->
|
|
<reaction id="ohmech_rxn_15" reversible="yes">
|
|
<equation>H + HO2 [=] O2 + H2</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> O2:1 H2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">4.480000000E+13</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">1.068000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 16 -->
|
|
<reaction id="ohmech_rxn_16" reversible="yes">
|
|
<equation>H + HO2 [=] 2 OH</equation>
|
|
<reactants> H:1 HO2:1 </reactants>
|
|
<products> OH:2 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">8.400000000E+13</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">6.350000000E+02</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 17 -->
|
|
<reaction id="ohmech_rxn_17" reversible="yes">
|
|
<equation>H + H2O2 [=] HO2 + H2</equation>
|
|
<reactants> H:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.210000000E+07</A>
|
|
<b>2.000000000E+00</b>
|
|
<E units="cal/mol">5.200000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 18 -->
|
|
<reaction id="ohmech_rxn_18" reversible="yes">
|
|
<equation>H + H2O2 [=] OH + H2O</equation>
|
|
<reactants> H:1 H2O2:1 </reactants>
|
|
<products> OH:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.000000000E+13</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">3.600000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 19 -->
|
|
<reaction id="ohmech_rxn_19" reversible="yes">
|
|
<equation>OH + H2 [=] H + H2O</equation>
|
|
<reactants> OH:1 H2:1 </reactants>
|
|
<products> H:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">2.160000000E+08</A>
|
|
<b>1.510000000E+00</b>
|
|
<E units="cal/mol">3.430000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 20 -->
|
|
<reaction id="ohmech_rxn_20" reversible="yes" type="falloff">
|
|
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
|
<reactants> OH:2 </reactants>
|
|
<products> H2O2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">7.400000000E+13</A>
|
|
<b>-3.700000000E-01</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm6/mol2/s">2.300000000E+18</A>
|
|
<b>-9.000000000E-01</b>
|
|
<E units="cal/mol">-1.700000000E+03</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> 0.7346 94 1756 5182 </falloff>
|
|
<efficiencies default="1">
|
|
AR:0.7 H2:2 H2O:6
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 21 -->
|
|
<reaction id="ohmech_rxn_21" reversible="yes">
|
|
<equation>2 OH [=] O + H2O</equation>
|
|
<reactants> OH:2 </reactants>
|
|
<products> O:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">3.570000000E+04</A>
|
|
<b>2.400000000E+00</b>
|
|
<E units="cal/mol">-2.110000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 22 -->
|
|
<reaction id="ohmech_rxn_22" reversible="yes">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<reactants> OH:1 HO2:1 </reactants>
|
|
<products> O2:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.450000000E+13</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">-5.000000000E+02</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_27</duplicate>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 23 -->
|
|
<reaction id="ohmech_rxn_23" reversible="yes">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<reactants> OH:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">2.000000000E+12</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">4.270000000E+02</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_24</duplicate>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 24 -->
|
|
<reaction id="ohmech_rxn_24" reversible="yes">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<reactants> OH:1 H2O2:1 </reactants>
|
|
<products> HO2:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.700000000E+18</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">2.941000000E+04</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_23</duplicate>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 25 -->
|
|
<reaction id="ohmech_rxn_25" reversible="yes">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<reactants> HO2:2 </reactants>
|
|
<products> O2:1 H2O2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.300000000E+11</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">-1.630000000E+03</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_26</duplicate>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 26 -->
|
|
<reaction id="ohmech_rxn_26" reversible="yes">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<reactants> HO2:2 </reactants>
|
|
<products> O2:1 H2O2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">4.200000000E+14</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">1.200000000E+04</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_25</duplicate>
|
|
</reaction>
|
|
|
|
<!-- ohmech reaction 27 -->
|
|
<reaction id="ohmech_rxn_27" reversible="yes">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<reactants> OH:1 HO2:1 </reactants>
|
|
<products> O2:1 H2O:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">5.000000000E+15</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">1.733000000E+04</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<duplicate>idtag_rxn_22</duplicate>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml> |