|
- <?xml version="1.0"?>
- <ctml>
- <validate species="yes" reactions="yes"/>
-
- <!-- phase gas -->
- <phase id="gas" dim="3">
- <elementArray datasrc="elements.xml">C H N O Ar He Ne</elementArray>
- <speciesArray datasrc="#species_data">
- AR HE H2 H
- O2 O H2O OH
- H2O2 HO2 CO CO2
- CH4 CH3 CH2 CH
- CH3O2 CH3OH CH3O CH2OH
- CH2O HCO C2H5 C2H4
- C2H3 C2H2 CH3CO CH2CO
- HCCO IC3H7 C3H6 C3H5-A
- C4H8-1 NC7H16 NC7H15 NC7H14
- NC7H15OO NC7H14OOH OONC7H14OOH NC7KET
- NC5H11CO IC8H18 C8H17 C8H16
- C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET
- C6H5CH3 C6H5CH2 C6H5CHO C6H5
- C6H6 C6H5CO C6H5O C5H5
- C4H5-N C2H5OH SC2H4OH CH3CHO
- C3H4 C3H3 C3H5 C3H8
- I-C3H7 N-C3H7 C3H6OOH OC3H5OOH
- CH2CHO C2H6 N2</speciesArray>
- <reactionArray datasrc="#reaction_data"/>
- <state>
- <temperature units="K">300.0</temperature>
- <pressure units="Pa">101325.0</pressure>
- </state>
- <thermo model="IdealGas"/>
- <kinetics model="GasKinetics"/>
- <transport model="Mix"/>
- </phase>
-
- <!-- species definitions -->
- <speciesData id="species_data">
-
- <!-- species AR -->
- <species name="AR">
- <atomArray>Ar:1 </atomArray>
- <note>G5/97</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, -7.453750000E+02, 4.379674910E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, -7.453750000E+02, 4.379674910E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">atom</string>
- <LJ_welldepth units="K">136.500</LJ_welldepth>
- <LJ_diameter units="A">3.330</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species HE -->
- <species name="HE">
- <atomArray>He:1 </atomArray>
- <note>G5/97</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, -7.453750000E+02, 9.287239740E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, -7.453750000E+02, 9.287239740E-01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">atom</string>
- <LJ_welldepth units="K">10.200</LJ_welldepth>
- <LJ_diameter units="A">2.576</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species H2 -->
- <species name="H2">
- <atomArray>H:2 </atomArray>
- <note>TPIS78</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
- -7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.932865750E+00, 8.266080260E-04, -1.464023640E-07, 1.541004140E-11,
- -6.888048000E-16, -8.130655810E+02, -1.024328650E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">38.000</LJ_welldepth>
- <LJ_diameter units="A">2.920</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.790</polarizability>
- <rotRelax>280.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species H -->
- <species name="H">
- <atomArray>H:1 </atomArray>
- <note>L6/94</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, 2.547366000E+04, -4.466828500E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
- 0.000000000E+00, 2.547366000E+04, -4.466828500E-01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">atom</string>
- <LJ_welldepth units="K">145.000</LJ_welldepth>
- <LJ_diameter units="A">2.050</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species O2 -->
- <species name="O2">
- <atomArray>O:2 </atomArray>
- <note>RUS89</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
- 3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.660960650E+00, 6.563658110E-04, -1.411496270E-07, 2.057979350E-11,
- -1.299134360E-15, -1.215977180E+03, 3.415362790E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">107.400</LJ_welldepth>
- <LJ_diameter units="A">3.458</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">1.600</polarizability>
- <rotRelax>3.800</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species O -->
- <species name="O">
- <atomArray>O:1 </atomArray>
- <note>L1/90</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
- 2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12,
- -4.795536940E-16, 2.922601200E+04, 4.922294570E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">atom</string>
- <LJ_welldepth units="K">80.000</LJ_welldepth>
- <LJ_diameter units="A">2.750</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species H2O -->
- <species name="H2O">
- <atomArray>H:2 O:1 </atomArray>
- <note>L5/89</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.198635200E+00, -2.036401700E-03, 6.520341600E-06, -5.487926900E-09,
- 1.771968000E-12, -3.029372600E+04, -8.490090100E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.677038900E+00, 2.973181600E-03, -7.737688900E-07, 9.443351400E-11,
- -4.268999100E-15, -2.988589400E+04, 6.882550000E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">572.400</LJ_welldepth>
- <LJ_diameter units="A">2.605</LJ_diameter>
- <dipoleMoment units="Debye">1.844</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>4.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species OH -->
- <species name="OH">
- <atomArray>H:1 O:1 </atomArray>
- <note>IU3/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.991984240E+00, -2.401066550E-03, 4.616640330E-06, -3.879163060E-09,
- 1.363195020E-12, 3.368898360E+03, -1.039984770E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.838530330E+00, 1.107412890E-03, -2.940002090E-07, 4.206987290E-11,
- -2.422898900E-15, 3.697808080E+03, 5.844946520E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">80.000</LJ_welldepth>
- <LJ_diameter units="A">2.750</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species H2O2 -->
- <species name="H2O2">
- <atomArray>H:2 O:2 </atomArray>
- <note>T8/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.315151490E+00, -8.473906220E-04, 1.764043230E-05, -2.267629440E-08,
- 9.089501580E-12, -1.770674370E+04, 3.273733190E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.579773050E+00, 4.053260030E-03, -1.298447300E-06, 1.982114000E-10,
- -1.139687920E-14, -1.800717750E+04, 6.649706940E-01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">107.400</LJ_welldepth>
- <LJ_diameter units="A">3.458</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>3.800</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species HO2 -->
- <species name="HO2">
- <atomArray>H:1 O:2 </atomArray>
- <note>T1/09</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.301798070E+00, -4.749120970E-03, 2.115829050E-05, -2.427639140E-08,
- 9.292252250E-12, 2.640184850E+02, 3.716662200E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.172287410E+00, 1.881176270E-03, -3.462772860E-07, 1.946575490E-11,
- 1.762569050E-16, 3.102068390E+01, 2.957676720E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">107.400</LJ_welldepth>
- <LJ_diameter units="A">3.458</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CO -->
- <species name="CO">
- <atomArray>C:1 O:1 </atomArray>
- <note>RUS79</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.579533500E+00, -6.103536900E-04, 1.016814300E-06, 9.070058600E-10,
- -9.044244900E-13, -1.434408600E+04, 3.508409300E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.048485900E+00, 1.351728100E-03, -4.857940500E-07, 7.885364400E-11,
- -4.698074600E-15, -1.426611700E+04, 6.017097700E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">98.100</LJ_welldepth>
- <LJ_diameter units="A">3.650</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">1.950</polarizability>
- <rotRelax>1.800</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CO2 -->
- <species name="CO2">
- <atomArray>C:1 O:2 </atomArray>
- <note>L7/88</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.356813000E+00, 8.984129900E-03, -7.122063200E-06, 2.457300800E-09,
- -1.428854800E-13, -4.837197100E+04, 9.900903500E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.636511100E+00, 2.741456900E-03, -9.958975900E-07, 1.603866600E-10,
- -9.161985700E-15, -4.902490400E+04, -1.934895500E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">244.000</LJ_welldepth>
- <LJ_diameter units="A">3.763</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">2.650</polarizability>
- <rotRelax>2.100</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH4 -->
- <species name="CH4">
- <atomArray>C:1 H:4 </atomArray>
- <note>G8/99</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.149114680E+00, -1.366220090E-02, 4.914539210E-05, -4.842467670E-08,
- 1.666034410E-11, -1.024659830E+04, -4.638488420E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.653262260E+00, 1.002630990E-02, -3.316612380E-06, 5.364831380E-10,
- -3.146967580E-14, -1.000959360E+04, 9.905062830E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">141.400</LJ_welldepth>
- <LJ_diameter units="A">3.746</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">2.600</polarizability>
- <rotRelax>13.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3 -->
- <species name="CH3">
- <atomArray>C:1 H:3 </atomArray>
- <note>IU0702</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.657179700E+00, 2.126597900E-03, 5.458388300E-06, -6.618100300E-09,
- 2.465707400E-12, 1.642271600E+04, 1.673535400E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.978120600E+00, 5.797852000E-03, -1.975580000E-06, 3.072979000E-10,
- -1.791741600E-14, 1.650951300E+04, 4.722479900E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">144.000</LJ_welldepth>
- <LJ_diameter units="A">3.800</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH2 -->
- <species name="CH2">
- <atomArray>C:1 H:2 </atomArray>
- <note>IU3/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.717578460E+00, 1.273912600E-03, 2.173472510E-06, -3.488585000E-09,
- 1.652088660E-12, 4.587238660E+04, 1.752979450E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.146318860E+00, 3.036712590E-03, -9.964744390E-07, 1.504835800E-10,
- -8.573355150E-15, 4.604126050E+04, 4.723417110E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">144.000</LJ_welldepth>
- <LJ_diameter units="A">3.800</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH -->
- <species name="CH">
- <atomArray>C:1 H:1 </atomArray>
- <note>IU3/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.489758300E+00, 3.243216000E-04, -1.689975100E-06, 3.162842000E-09,
- -1.406180300E-12, 7.061264600E+04, 2.084284100E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.520936900E+00, 1.765363900E-03, -4.614766000E-07, 5.928967500E-11,
- -3.347450100E-15, 7.094676900E+04, 7.405182900E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">80.000</LJ_welldepth>
- <LJ_diameter units="A">2.750</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3O2 -->
- <species name="CH3O2">
- <atomArray>C:1 H:3 O:2 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1374.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.973392050E+00, 1.535423400E-02, -6.373148910E-06, 3.199305650E-10,
- 2.821939150E-13, 2.542788350E+02, 1.691942150E+01</floatArray>
- </NASA>
- <NASA Tmin="1374.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.479704870E+00, 7.444010800E-03, -2.523485550E-06, 3.895772960E-10,
- -2.251823990E-14, -1.562854410E+03, -8.194770740E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">481.800</LJ_welldepth>
- <LJ_diameter units="A">3.626</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3OH -->
- <species name="CH3OH">
- <atomArray>C:1 H:4 O:1 </atomArray>
- <note>T06/02</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.658510510E+00, -1.629834190E-02, 6.919381560E-05, -7.583729260E-08,
- 2.804275500E-11, -2.561197360E+04, -8.973305080E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.527267950E+00, 1.031787830E-02, -3.628929440E-06, 5.774480160E-10,
- -3.421826320E-14, -2.600288340E+04, 5.167586930E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">481.800</LJ_welldepth>
- <LJ_diameter units="A">3.626</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3O -->
- <species name="CH3O">
- <atomArray>C:1 H:3 O:1 </atomArray>
- <note>IU1/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.711805020E+00, -2.804633060E-03, 3.765509710E-05, -4.730720890E-08,
- 1.865884200E-11, 1.295697600E+03, 6.572408640E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.757792380E+00, 7.441424740E-03, -2.697051760E-06, 4.380905040E-10,
- -2.635370980E-14, 3.781119400E+02, -1.966800280E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">417.000</LJ_welldepth>
- <LJ_diameter units="A">3.690</LJ_diameter>
- <dipoleMoment units="Debye">1.700</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH2OH -->
- <species name="CH2OH">
- <atomArray>C:1 H:3 O:1 </atomArray>
- <note>IU2/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.478343670E+00, -1.350703100E-03, 2.784849800E-05, -3.648690600E-08,
- 1.479074500E-11, -3.500728900E+03, 3.309135000E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.093143700E+00, 5.947612600E-03, -2.064974600E-06, 3.230081730E-10,
- -1.881259020E-14, -4.034096400E+03, -1.846914930E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">417.000</LJ_welldepth>
- <LJ_diameter units="A">3.690</LJ_diameter>
- <dipoleMoment units="Debye">1.700</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH2O -->
- <species name="CH2O">
- <atomArray>C:1 H:2 O:1 </atomArray>
- <note>T5/11</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.793723120E+00, -9.908333220E-03, 3.732199900E-05, -3.792852370E-08,
- 1.317726410E-11, -1.437919530E+04, 6.027980580E-01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.169526650E+00, 6.193205600E-03, -2.250563660E-06, 3.659756600E-10,
- -2.201494580E-14, -1.454868310E+04, 6.042078980E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">498.000</LJ_welldepth>
- <LJ_diameter units="A">3.590</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species HCO -->
- <species name="HCO">
- <atomArray>C:1 H:1 O:1 </atomArray>
- <note>T5/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.237546100E+00, -3.320752570E-03, 1.400302640E-05, -1.342399950E-08,
- 4.374162080E-12, 3.872411850E+03, 3.308348690E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.920015420E+00, 2.522793240E-03, -6.710041640E-07, 1.056159480E-10,
- -7.437982610E-15, 3.653429280E+03, 3.580770560E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">498.000</LJ_welldepth>
- <LJ_diameter units="A">3.590</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H5 -->
- <species name="C2H5">
- <atomArray>C:2 H:5 </atomArray>
- <note>8/4/4THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.327302170E+00, 1.766567530E-02, -6.149265580E-06, -3.011434660E-10,
- 4.386177750E-13, 1.342840280E+04, 1.717892160E+01</floatArray>
- </NASA>
- <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.887843900E+00, 1.030767930E-02, -3.468443960E-06, 5.324992570E-10,
- -3.065126510E-14, 1.150654990E+04, -8.496517710E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">247.500</LJ_welldepth>
- <LJ_diameter units="A">4.350</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H4 -->
- <species name="C2H4">
- <atomArray>C:2 H:4 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1392.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.811182230E-01, 1.837780600E-02, -9.996335650E-06, 2.732110390E-09,
- -3.018372890E-13, 5.443866480E+03, 1.858671570E+01</floatArray>
- </NASA>
- <NASA Tmin="1392.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.070612890E+00, 9.111407680E-03, -3.105066920E-06, 4.807338510E-10,
- -2.783213960E-14, 3.663912170E+03, -6.645014140E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">238.400</LJ_welldepth>
- <LJ_diameter units="A">3.496</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H3 -->
- <species name="C2H3">
- <atomArray>C:2 H:3 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1400.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.255450940E+00, 1.574815970E-02, -1.122183280E-05, 4.509156820E-09,
- -7.748615770E-13, 3.474355740E+04, 1.696640430E+01</floatArray>
- </NASA>
- <NASA Tmin="1400.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.996754150E+00, 6.558382710E-03, -2.209219090E-06, 3.393002720E-10,
- -1.953169260E-14, 3.346043820E+04, -3.014510970E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">265.300</LJ_welldepth>
- <LJ_diameter units="A">3.721</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H2 -->
- <species name="C2H2">
- <atomArray>C:2 H:2 </atomArray>
- <note>G1/91</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 8.086796820E-01, 2.336157620E-02, -3.551722340E-05, 2.801529580E-08,
- -8.500751650E-12, 2.642898080E+04, 1.393967610E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.658784890E+00, 4.883966670E-03, -1.608288880E-06, 2.469745440E-10,
- -1.386059590E-14, 2.575940420E+04, -3.998381940E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">265.300</LJ_welldepth>
- <LJ_diameter units="A">3.721</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3CO -->
- <species name="CH3CO">
- <atomArray>C:2 H:3 O:1 </atomArray>
- <note>IU2/03</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.035870500E+00, 8.772948700E-04, 3.071001000E-05, -3.924756500E-08,
- 1.529686900E-11, -2.682073800E+03, 7.861768200E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.313716500E+00, 9.173779300E-03, -3.322038600E-06, 5.394745600E-10,
- -3.245236800E-14, -3.645041400E+03, -1.675755800E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">436.000</LJ_welldepth>
- <LJ_diameter units="A">3.970</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH2CO -->
- <species name="CH2CO">
- <atomArray>C:2 H:2 O:1 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.814225110E+00, 1.990085900E-02, -2.214160080E-05, 1.450285210E-08,
- -3.988770680E-12, -7.053949260E+03, 1.360793590E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.358693670E+00, 6.956415860E-03, -2.648026370E-06, 4.650675920E-10,
- -3.086418200E-14, -7.902940130E+03, -3.985257310E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">436.000</LJ_welldepth>
- <LJ_diameter units="A">3.970</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species HCCO -->
- <species name="HCCO">
- <atomArray>C:2 H:1 O:1 </atomArray>
- <note>T4/09</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.876079690E+00, 2.212054180E-02, -3.588693250E-05, 3.054025410E-08,
- -1.012810690E-11, 2.016338400E+04, 1.369682900E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.914793330E+00, 3.714087300E-03, -1.301370100E-06, 2.064733450E-10,
- -1.214767590E-14, 1.935963010E+04, -5.505672690E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">150.000</LJ_welldepth>
- <LJ_diameter units="A">2.500</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species IC3H7 -->
- <species name="IC3H7">
- <atomArray>C:3 H:7 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -8.974671370E-01, 4.157440220E-02, -4.947783490E-05, 4.564936550E-08,
- -1.790854370E-11, 9.939504070E+03, 2.926417580E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.707755490E+00, 1.740480760E-02, -6.076159260E-06, 9.600843510E-10,
- -5.656564900E-14, 7.553778210E+03, -1.036865160E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">303.400</LJ_welldepth>
- <LJ_diameter units="A">4.810</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H6 -->
- <species name="C3H6">
- <atomArray>C:3 H:6 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -1.546067370E+00, 4.365531280E-02, -5.613924170E-05, 4.984219270E-08,
- -1.847989230E-11, 2.070562330E+03, 2.992324950E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.590323040E+00, 1.525928660E-02, -5.303694410E-06, 8.355108880E-10,
- -4.912155490E-14, -2.474811130E+02, -1.157482380E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">307.800</LJ_welldepth>
- <LJ_diameter units="A">4.140</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H5-A -->
- <species name="C3H5-A">
- <atomArray>C:3 H:5 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="298.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -3.328994420E+00, 5.384234690E-02, -7.655007520E-05, 6.355122850E-08,
- -2.142830030E-11, 2.034206280E+04, 3.680383620E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 7.376040970E+00, 1.234497820E-02, -4.264638820E-06, 6.690458350E-10,
- -3.922025540E-14, 1.773329600E+04, -1.617582040E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">316.000</LJ_welldepth>
- <LJ_diameter units="A">4.220</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C4H8-1 -->
- <species name="C4H8-1">
- <atomArray>C:4 H:8 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1388.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.625995560E-01, 4.010527460E-02, -2.180385920E-05, 5.470707270E-09,
- -4.540733150E-13, -1.654026010E+03, 2.481692580E+01</floatArray>
- </NASA>
- <NASA Tmin="1388.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.101892950E+01, 1.827141770E-02, -6.218019070E-06, 9.620386110E-10,
- -5.567913410E-14, -5.809988180E+03, -3.479422870E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">355.000</LJ_welldepth>
- <LJ_diameter units="A">4.650</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7H16 -->
- <species name="NC7H16">
- <atomArray>C:7 H:16 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1395.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -9.084073230E-01, 8.527535300E-02, -5.256686710E-05, 1.629542500E-08,
- -2.010501300E-12, -2.574348080E+04, 3.382956110E+01</floatArray>
- </NASA>
- <NASA Tmin="1395.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.250123140E+01, 3.461224470E-02, -1.180439820E-05, 1.828945000E-09,
- -1.059556780E-13, -3.430622390E+04, -9.337118180E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">459.600</LJ_welldepth>
- <LJ_diameter units="A">6.253</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7H15 -->
- <species name="NC7H15">
- <atomArray>C:7 H:15 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1396.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.970359780E-01, 7.415113740E-02, -3.832357780E-05, 7.740768420E-09,
- -1.218467050E-13, -2.612706610E+03, 3.198055160E+01</floatArray>
- </NASA>
- <NASA Tmin="1396.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.141742240E+01, 3.283920730E-02, -1.116281880E-05, 1.725851550E-09,
- -9.983901420E-14, -1.064554670E+04, -8.359624650E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">437.300</LJ_welldepth>
- <LJ_diameter units="A">6.168</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7H14 -->
- <species name="NC7H14">
- <atomArray>C:7 H:14 </atomArray>
- <note>7/19/0THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1390.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -1.165332790E+00, 7.904398060E-02, -4.961016660E-05, 1.585690090E-08,
- -2.053464330E-12, -1.173623590E+04, 3.598710700E+01</floatArray>
- </NASA>
- <NASA Tmin="1390.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.061920470E+01, 3.148529910E-02, -1.071620570E-05, 1.658276620E-09,
- -9.599117850E-14, -1.967131620E+04, -8.225193870E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">457.800</LJ_welldepth>
- <LJ_diameter units="A">6.173</LJ_diameter>
- <dipoleMoment units="Debye">0.300</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7H15OO -->
- <species name="NC7H15OO">
- <atomArray>C:7 H:15 O:2 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1399.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.201982600E+00, 9.338363460E-02, -6.508458520E-05, 2.351525890E-08,
- -3.475955470E-12, -2.133158510E+04, 2.851954390E+01</floatArray>
- </NASA>
- <NASA Tmin="1399.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.726448430E+01, 3.269456560E-02, -1.114501700E-05, 1.726329150E-09,
- -9.999595300E-14, -3.038578090E+04, -1.114918920E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">561.000</LJ_welldepth>
- <LJ_diameter units="A">6.317</LJ_diameter>
- <dipoleMoment units="Debye">1.700</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7H14OOH -->
- <species name="NC7H14OOH">
- <atomArray>C:7 H:15 O:2 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1400.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.283569070E+00, 9.449556670E-02, -6.719109820E-05, 2.468305520E-08,
- -3.696446050E-12, -1.342214070E+04, 2.983007130E+01</floatArray>
- </NASA>
- <NASA Tmin="1400.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.797889380E+01, 3.173409510E-02, -1.083005530E-05, 1.678920630E-09,
- -9.730814040E-14, -2.261915500E+04, -1.133401930E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">561.000</LJ_welldepth>
- <LJ_diameter units="A">6.317</LJ_diameter>
- <dipoleMoment units="Debye">1.700</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species OONC7H14OOH -->
- <species name="OONC7H14OOH">
- <atomArray>C:7 H:15 O:4 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1394.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.320430860E+00, 1.020803590E-01, -6.806658860E-05, 2.173538940E-08,
- -2.611499600E-12, -3.138801600E+04, 2.902632180E+01</floatArray>
- </NASA>
- <NASA Tmin="1394.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.394610150E+01, 3.203481430E-02, -1.109362680E-05, 1.737151550E-09,
- -1.014042530E-13, -4.262427230E+04, -1.419659540E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">677.149</LJ_welldepth>
- <LJ_diameter units="A">6.436</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>0.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC7KET -->
- <species name="NC7KET">
- <atomArray>C:7 H:14 O:3 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -4.648856800E-01, 1.033571790E-01, -7.611398230E-05, 2.787515650E-08,
- -4.037306930E-12, -4.996585960E+04, 3.949186040E+01</floatArray>
- </NASA>
- <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.136549460E+01, 2.838253700E-02, -9.597636550E-06, 1.480802430E-09,
- -8.560699680E-14, -6.079507430E+04, -1.309693870E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">581.300</LJ_welldepth>
- <LJ_diameter units="A">6.506</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species NC5H11CO -->
- <species name="NC5H11CO">
- <atomArray>C:6 H:11 O:1 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1387.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.038996940E+00, 5.978344970E-02, -3.084872560E-05, 5.756992350E-09,
- 8.354772710E-14, -1.450876420E+04, 2.303580580E+01</floatArray>
- </NASA>
- <NASA Tmin="1387.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.007125330E+01, 2.471090290E-02, -8.469378820E-06, 1.316981540E-09,
- -7.650122140E-14, -2.141615470E+04, -7.620933480E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">498.600</LJ_welldepth>
- <LJ_diameter units="A">6.009</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species IC8H18 -->
- <species name="IC8H18">
- <atomArray>C:8 H:18 </atomArray>
- <note>4/9/16</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1375.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -2.320103000E+00, 9.944218270E-02, -5.506466250E-05, 1.245242690E-08,
- -5.630668000E-13, -3.000983870E+04, 3.700600080E+01</floatArray>
- </NASA>
- <NASA Tmin="1375.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.898367670E+01, 3.735591230E-02, -1.298977150E-05, 2.039739910E-09,
- -1.192999760E-13, -4.195230720E+04, -1.349805370E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">458.500</LJ_welldepth>
- <LJ_diameter units="A">6.414</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C8H17 -->
- <species name="C8H17">
- <atomArray>C:8 H:17 </atomArray>
- <note>4/17/16THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1375.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -1.981001910E+00, 9.608145880E-02, -5.409791090E-05, 1.266000480E-08,
- -6.775743730E-13, -5.687626860E+03, 3.879935470E+01</floatArray>
- </NASA>
- <NASA Tmin="1375.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.843563080E+01, 3.526917270E-02, -1.226931070E-05, 1.927235700E-09,
- -1.127480130E-13, -1.723412990E+04, -1.281261980E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">458.500</LJ_welldepth>
- <LJ_diameter units="A">6.414</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C8H16 -->
- <species name="C8H16">
- <atomArray>C:8 H:16 </atomArray>
- <note>4/24/16THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1397.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -2.769186910E+00, 9.939907010E-02, -6.839067340E-05, 2.383960650E-08,
- -3.316396510E-12, -1.642571060E+04, 3.889703530E+01</floatArray>
- </NASA>
- <NASA Tmin="1397.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.567050290E+01, 3.368559560E-02, -1.132664910E-05, 1.739071700E-09,
- -1.001394650E-13, -2.627084230E+04, -1.139247010E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">485.600</LJ_welldepth>
- <LJ_diameter units="A">6.440</LJ_diameter>
- <dipoleMoment units="Debye">0.300</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C8H17O2 -->
- <species name="C8H17O2">
- <atomArray>C:8 H:17 O:2 </atomArray>
- <note>4/11/16</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1376.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -2.176573270E-01, 1.041715530E-01, -6.119386870E-05, 1.560063040E-08,
- -1.168395820E-12, -2.422595050E+04, 3.404403510E+01</floatArray>
- </NASA>
- <NASA Tmin="1376.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.340982920E+01, 3.594203580E-02, -1.264563800E-05, 2.001016900E-09,
- -1.176532240E-13, -3.691436820E+04, -1.501872730E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">581.300</LJ_welldepth>
- <LJ_diameter units="A">6.506</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C8H16OOH -->
- <species name="C8H16OOH">
- <atomArray>C:8 H:17 O:2 </atomArray>
- <note>16THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1379.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -8.483796680E-01, 1.077440520E-01, -6.714595440E-05, 1.929966080E-08,
- -1.956342860E-12, -1.656170810E+04, 3.940280410E+01</floatArray>
- </NASA>
- <NASA Tmin="1379.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.341131200E+01, 3.564134070E-02, -1.247533510E-05, 1.967475080E-09,
- -1.154178760E-13, -2.920455540E+04, -1.473305940E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">581.300</LJ_welldepth>
- <LJ_diameter units="A">6.506</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C8H16OOH-O2 -->
- <species name="C8H16OOH-O2">
- <atomArray>C:8 H:17 O:4 </atomArray>
- <note>16THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1378.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 9.745249530E-01, 1.154498030E-01, -7.352829350E-05, 2.168126460E-08,
- -2.301175460E-12, -3.435106880E+04, 3.439565980E+01</floatArray>
- </NASA>
- <NASA Tmin="1378.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.848212940E+01, 3.609724990E-02, -1.274917450E-05, 2.022549800E-09,
- -1.191295550E-13, -4.815595710E+04, -1.699025510E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">581.300</LJ_welldepth>
- <LJ_diameter units="A">6.506</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species IC8KET -->
- <species name="IC8KET">
- <atomArray>C:8 H:16 O:3 </atomArray>
- <note>4/23/16THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1397.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -1.586744510E-01, 1.118938280E-01, -8.313046020E-05, 3.245339050E-08,
- -5.220318420E-12, -5.164126020E+04, 3.719692820E+01</floatArray>
- </NASA>
- <NASA Tmin="1397.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.110218570E+01, 3.645901700E-02, -1.249431760E-05, 1.942237670E-09,
- -1.127820390E-13, -6.227987800E+04, -1.298762850E+02</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">581.300</LJ_welldepth>
- <LJ_diameter units="A">6.506</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5CH3 -->
- <species name="C6H5CH3">
- <atomArray>C:7 H:8 </atomArray>
- <note>l6/87</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -2.433953380E+00, 5.526653860E-02, -1.430125150E-05, -1.342114030E-08,
- 6.316476380E-12, 4.433347510E+03, 3.664319880E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.294003400E+01, 2.669128700E-02, -9.683850500E-06, 1.573862900E-09,
- -9.466360100E-14, -6.586705530E+02, -4.668554200E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">495.300</LJ_welldepth>
- <LJ_diameter units="A">5.680</LJ_diameter>
- <dipoleMoment units="Debye">0.375</dipoleMoment>
- <polarizability units="A3">12.300</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5CH2 -->
- <species name="C6H5CH2">
- <atomArray>C:7 H:7 </atomArray>
- <note>iu3/03</note>
- <thermo>
- <NASA Tmin="250.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -5.828267860E+00, 8.661265520E-02, -9.210762880E-05, 6.010752770E-08,
- -1.820427790E-11, 2.360908460E+04, 4.925941760E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.472305200E+01, 2.303424400E-02, -8.484735900E-06, 1.391696200E-09,
- -8.424796700E-14, 1.802762460E+04, -5.589516950E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">495.300</LJ_welldepth>
- <LJ_diameter units="A">5.680</LJ_diameter>
- <dipoleMoment units="Debye">0.375</dipoleMoment>
- <polarizability units="A3">12.300</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5CHO -->
- <species name="C6H5CHO">
- <atomArray>C:7 H:6 O:1 </atomArray>
- <note>5/16/90THERM</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1386.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -2.603533450E+00, 6.455218100E-02, -4.652254810E-05, 1.750209230E-08,
- -2.859025170E-12, -6.093499660E+03, 3.951978740E+01</floatArray>
- </NASA>
- <NASA Tmin="1386.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.740248930E+01, 1.895083170E-02, -6.586943070E-06, 1.034130460E-09,
- -6.047931550E-14, -1.313479230E+04, -6.832842240E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">622.400</LJ_welldepth>
- <LJ_diameter units="A">5.530</LJ_diameter>
- <dipoleMoment units="Debye">3.000</dipoleMoment>
- <polarizability units="A3">12.300</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5 -->
- <species name="C6H5">
- <atomArray>C:6 H:5 </atomArray>
- <note>T04/02</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -3.070540640E+00, 4.823581780E-02, -2.226153840E-05, -4.121532840E-09,
- 4.053262970E-12, 3.983604560E+04, 3.853904460E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.084447620E+01, 1.732124730E-02, -6.292332490E-06, 1.023699610E-09,
- -6.162168280E-14, 3.559191420E+04, -3.533887510E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">412.300</LJ_welldepth>
- <LJ_diameter units="A">5.349</LJ_diameter>
- <dipoleMoment units="Debye">0.300</dipoleMoment>
- <polarizability units="A3">10.320</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H6 -->
- <species name="C6H6">
- <atomArray>C:6 H:6 </atomArray>
- <note>G6/01</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -3.095521550E+00, 4.896675720E-02, -1.531209460E-05, -1.123685220E-08,
- 6.104484050E-12, 8.869812570E+03, 3.617939470E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.108095760E+01, 2.071767460E-02, -7.521459910E-06, 1.223209840E-09,
- -7.360912790E-14, 4.341599660E+03, -4.000331930E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">412.300</LJ_welldepth>
- <LJ_diameter units="A">5.349</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">10.320</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5CO -->
- <species name="C6H5CO">
- <atomArray>C:7 H:5 O:1 </atomArray>
- <thermo>
- <NASA Tmin="300.0" Tmax="1396.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -1.997603080E+00, 6.735022330E-02, -5.836268020E-05, 2.663873030E-08,
- -5.068050170E-12, 1.024168000E+04, 3.486786200E+01</floatArray>
- </NASA>
- <NASA Tmin="1396.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.795874710E+01, 1.582184950E-02, -5.481548540E-06, 8.587093390E-10,
- -5.014352990E-14, 3.793618590E+03, -7.062333640E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">622.400</LJ_welldepth>
- <LJ_diameter units="A">5.530</LJ_diameter>
- <dipoleMoment units="Debye">2.000</dipoleMoment>
- <polarizability units="A3">12.300</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C6H5O -->
- <species name="C6H5O">
- <atomArray>C:6 H:5 O:1 </atomArray>
- <note>T05/02</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -3.203615010E+00, 6.450731240E-02, -5.453870620E-05, 2.399008720E-08,
- -4.946492430E-12, 5.019858860E+03, 3.875263940E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.372217200E+01, 1.746887710E-02, -6.355045200E-06, 1.034923080E-09,
- -6.234105040E-14, 3.140299180E+02, -4.878926680E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">450.000</LJ_welldepth>
- <LJ_diameter units="A">5.500</LJ_diameter>
- <dipoleMoment units="Debye">0.700</dipoleMoment>
- <polarizability units="A3">10.320</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C5H5 -->
- <species name="C5H5">
- <atomArray>C:5 H:5 </atomArray>
- <note>TAK0505</note>
- <thermo>
- <NASA Tmin="298.15" Tmax="969.35" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -3.975553770E+00, 7.413709310E-02, -1.118033280E-04, 9.046285940E-08,
- -2.809996780E-11, 3.017694040E+04, 3.671536050E+01</floatArray>
- </NASA>
- <NASA Tmin="969.35" Tmax="3500.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.336757150E+00, 3.247939120E-02, -1.675877740E-05, 4.035141370E-09,
- -3.707390360E-13, 3.007305250E+04, 1.603158060E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">408.000</LJ_welldepth>
- <LJ_diameter units="A">5.200</LJ_diameter>
- <dipoleMoment units="Debye">0.419</dipoleMoment>
- <polarizability units="A3">8.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C4H5-N -->
- <species name="C4H5-N">
- <atomArray>C:4 H:5 </atomArray>
- <note>H6W/94</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- -6.575907030E-01, 4.653798680E-02, -5.285747430E-05, 3.696273580E-08,
- -1.131200660E-11, 4.150411900E+04, 2.687533590E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 9.850197800E+00, 1.077900800E-02, -1.367212500E-06, -7.720053500E-10,
- 1.836631400E-13, 3.884695060E+04, -2.599171810E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">329.000</LJ_welldepth>
- <LJ_diameter units="A">5.100</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H5OH -->
- <species name="C2H5OH">
- <atomArray>C:2 H:6 O:1 </atomArray>
- <note>l8/88</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.858695700E+00, -3.740172600E-03, 6.955537800E-05, -8.865479600E-08,
- 3.516883500E-11, -2.999613200E+04, 4.801854500E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.562436500E+00, 1.520422200E-02, -5.389679500E-06, 8.622501100E-10,
- -5.128978700E-14, -3.152562100E+04, -9.473020200E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">470.600</LJ_welldepth>
- <LJ_diameter units="A">4.410</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species SC2H4OH -->
- <species name="SC2H4OH">
- <atomArray>C:2 H:5 O:1 </atomArray>
- <note>t10/04</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.222832500E+00, 5.121747980E-03, 3.483865220E-05, -4.919436370E-08,
- 2.011837230E-11, -8.205039390E+03, 8.016757000E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.358423020E+00, 1.243562760E-02, -4.330968390E-06, 6.845303810E-10,
- -4.037132380E-14, -9.379004320E+03, -6.051061120E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">470.600</LJ_welldepth>
- <LJ_diameter units="A">4.410</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH3CHO -->
- <species name="CH3CHO">
- <atomArray>C:2 H:4 O:1 </atomArray>
- <note>L8/88</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08,
- 2.193111200E-11, -2.157287800E+04, 4.103015900E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10,
- -4.098486300E-14, -2.259312200E+04, -3.480791700E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">436.000</LJ_welldepth>
- <LJ_diameter units="A">3.970</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H4 -->
- <species name="C3H4">
- <atomArray>C:3 H:4 </atomArray>
- <note>000000</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.613044500E+00, 1.212257500E-02, 1.853988000E-05, -3.452514900E-08,
- 1.533507900E-11, 2.154156700E+04, 1.022613900E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.316872200E+00, 1.113372800E-02, -3.962937800E-06, 6.356423800E-10,
- -3.787554000E-14, 2.011749500E+04, -1.099576600E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">324.800</LJ_welldepth>
- <LJ_diameter units="A">4.290</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H3 -->
- <species name="C3H3">
- <atomArray>C:3 H:3 </atomArray>
- <note>T7/11</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.351108730E+00, 3.274112910E-02, -4.738274070E-05, 3.763102200E-08,
- -1.185411280E-11, 4.076799410E+04, 1.520585980E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 7.142217190E+00, 7.619022110E-03, -2.674600300E-06, 4.249149040E-10,
- -2.514754430E-14, 3.957095940E+04, -1.258486900E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">324.800</LJ_welldepth>
- <LJ_diameter units="A">4.290</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H5 -->
- <species name="C3H5">
- <atomArray>C:3 H:5 </atomArray>
- <note>PD5/98</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.363183500E+00, 1.981382100E-02, 1.249706000E-05, -3.335555500E-08,
- 1.584657100E-11, 1.924562900E+04, 1.717321400E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.500787700E+00, 1.432473100E-02, -5.678163200E-06, 1.108080100E-09,
- -9.036388700E-14, 1.748244900E+04, -1.124305000E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">316.000</LJ_welldepth>
- <LJ_diameter units="A">4.220</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H8 -->
- <species name="C3H8">
- <atomArray>C:3 H:8 </atomArray>
- <note>8/12/15</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1390.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.408784700E-01, 3.395485990E-02, -1.609308740E-05, 2.834806280E-09,
- 2.781951720E-14, -1.403628530E+04, 2.165008000E+01</floatArray>
- </NASA>
- <NASA Tmin="1390.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 9.155413100E+00, 1.725741390E-02, -5.856148680E-06, 9.041901550E-10,
- -5.225237720E-14, -1.757624390E+04, -2.774185100E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">303.400</LJ_welldepth>
- <LJ_diameter units="A">4.810</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species I-C3H7 -->
- <species name="I-C3H7">
- <atomArray>C:3 H:7 </atomArray>
- <note>000000</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.444919900E+00, 2.099911200E-02, 7.703622200E-06, -1.847625300E-08,
- 7.128296200E-12, 9.422372400E+03, 2.011631700E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.519274100E+00, 1.722010400E-02, -5.736421700E-06, 8.413073200E-10,
- -4.456591300E-14, 7.322719300E+03, -9.083021500E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">303.400</LJ_welldepth>
- <LJ_diameter units="A">4.810</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species N-C3H7 -->
- <species name="N-C3H7">
- <atomArray>C:3 H:7 </atomArray>
- <note>000000</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.049117300E+00, 2.600897300E-02, 2.354251600E-06, -1.959513200E-08,
- 9.372020700E-12, 1.031234600E+04, 2.113603400E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 7.709747900E+00, 1.603148500E-02, -5.272023800E-06, 7.588835200E-10,
- -3.886271900E-14, 7.976223600E+03, -1.551529700E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">303.400</LJ_welldepth>
- <LJ_diameter units="A">4.810</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C3H6OOH -->
- <species name="C3H6OOH">
- <atomArray>C:3 H:7 O:2 </atomArray>
- <note>000000</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.910050110E+00, 4.116668330E-02, -2.516302170E-05, 7.118568730E-09,
- -6.988387320E-13, -1.793050930E+03, 2.345144570E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.461399800E+01, 1.437230150E-02, -4.886351440E-06, 7.565196200E-10,
- -4.383649920E-14, -6.461014570E+03, -4.574782450E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">487.900</LJ_welldepth>
- <LJ_diameter units="A">4.820</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species OC3H5OOH -->
- <species name="OC3H5OOH">
- <atomArray>C:3 H:6 O:3 </atomArray>
- <note>000000</note>
- <thermo>
- <NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 7.689330340E-01, 5.469058800E-02, -4.650724050E-05, 2.031595850E-08,
- -3.583989990E-12, -3.632388610E+04, 2.682916370E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 1.702852710E+01, 1.307167840E-02, -4.593108560E-06, 7.261351560E-10,
- -4.266583370E-14, -4.163342170E+04, -5.925135770E+01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">487.900</LJ_welldepth>
- <LJ_diameter units="A">4.820</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species CH2CHO -->
- <species name="CH2CHO">
- <atomArray>C:2 H:3 O:1 </atomArray>
- <note>T03/10</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.795026000E+00, 1.010994720E-02, 1.617506450E-05, -3.103031450E-08,
- 1.394361390E-11, 1.629449750E+02, 1.236466570E+01</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 6.539283380E+00, 7.802386290E-03, -2.764136120E-06, 4.420989060E-10,
- -2.629542900E-14, -1.188586590E+03, -8.720913930E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">436.000</LJ_welldepth>
- <LJ_diameter units="A">3.970</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>2.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species C2H6 -->
- <species name="C2H6">
- <atomArray>C:2 H:6 </atomArray>
- <note>G8/88</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.291425720E+00, -5.501549010E-03, 5.994384580E-05, -7.084664690E-08,
- 2.686858360E-11, -1.152220560E+04, 2.666789940E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 4.046664110E+00, 1.535388020E-02, -5.470394850E-06, 8.778265440E-10,
- -5.231675310E-14, -1.244734990E+04, -9.686983130E-01</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">nonlinear</string>
- <LJ_welldepth units="K">247.500</LJ_welldepth>
- <LJ_diameter units="A">4.350</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">0.000</polarizability>
- <rotRelax>1.500</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
-
- <!-- species N2 -->
- <species name="N2">
- <atomArray>N:2 </atomArray>
- <note>G8/02</note>
- <thermo>
- <NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 3.531005280E+00, -1.236609880E-04, -5.029994330E-07, 2.435306120E-09,
- -1.408812350E-12, -1.046976280E+03, 2.967470380E+00</floatArray>
- </NASA>
- <NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
- <floatArray size="7" name="coeffs">
- 2.952576370E+00, 1.396900400E-03, -4.926316030E-07, 7.860101950E-11,
- -4.607552040E-15, -9.239486880E+02, 5.871887620E+00</floatArray>
- </NASA>
- </thermo>
- <transport model="gas_transport">
- <string title="geometry">linear</string>
- <LJ_welldepth units="K">97.530</LJ_welldepth>
- <LJ_diameter units="A">3.621</LJ_diameter>
- <dipoleMoment units="Debye">0.000</dipoleMoment>
- <polarizability units="A3">1.760</polarizability>
- <rotRelax>4.000</rotRelax>
- <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
- <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
- </transport>
- </species>
- </speciesData>
- <reactionData id="reaction_data">
-
- <!-- reaction 0001 -->
- <reaction id="0001" reversible="yes">
- <equation>C3H4 + O [=] C2H4 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+04</A>
- <b>1.8</b>
- <E units="cal/mol">1000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H4:1.0 O:1</reactants>
- <products>C2H4:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0002 -->
- <reaction id="0002" reversible="yes">
- <equation>CH3 + C2H2 [=] C3H4 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.560000E+06</A>
- <b>1.1</b>
- <E units="cal/mol">13643.880000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 C2H2:1</reactants>
- <products>C3H4:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0003 -->
- <reaction id="0003" reversible="yes">
- <equation>C3H4 + O [=] HCCO + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.300000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">2250.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H4:1.0 O:1</reactants>
- <products>HCCO:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0004 -->
- <reaction id="0004" reversible="yes" type="falloff">
- <equation>C3H3 + H (+ M) [=] C3H4 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>9.000000E+09</A>
- <b>1.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.5 1e+30 1e-30 </falloff>
- </rateCoeff>
- <reactants>C3H3:1.0 H:1</reactants>
- <products>C3H4:1.0</products>
- </reaction>
-
- <!-- reaction 0005 -->
- <reaction id="0005" reversible="yes">
- <equation>C3H3 + HO2 [=] C3H4 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H3:1.0 HO2:1</reactants>
- <products>C3H4:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0006 -->
- <reaction id="0006" reversible="yes">
- <equation>C3H4 + OH [=] C3H3 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.300000E+03</A>
- <b>2.0</b>
- <E units="cal/mol">2000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H4:1.0 OH:1</reactants>
- <products>C3H3:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0007 -->
- <reaction id="0007" reversible="yes">
- <equation>C3H3 + O2 [=] CH2CO + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+07</A>
- <b>0.0</b>
- <E units="cal/mol">2868.070000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H3:1.0 O2:1</reactants>
- <products>CH2CO:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0008 -->
- <reaction id="0008" reversible="yes" type="falloff">
- <equation>C3H4 + H (+ M) [=] C3H5 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>3.000000E+18</A>
- <b>-2.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.8 1e+30 1e-30 </falloff>
- </rateCoeff>
- <reactants>C3H4:1.0 H:1</reactants>
- <products>C3H5:1.0</products>
- </reaction>
-
- <!-- reaction 0009 -->
- <reaction id="0009" reversible="yes">
- <equation>C3H5 + H [=] C3H4 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.800000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 H:1</reactants>
- <products>C3H4:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0010 -->
- <reaction id="0010" reversible="yes">
- <equation>C3H5 + O2 [=] C3H4 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.990000E+12</A>
- <b>-1.4</b>
- <E units="cal/mol">22428.060000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 O2:1</reactants>
- <products>C3H4:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0011 -->
- <reaction id="0011" reversible="yes">
- <equation>C3H5 + CH3 [=] C3H4 + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+09</A>
- <b>-0.32</b>
- <E units="cal/mol">-130.980000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 CH3:1</reactants>
- <products>C3H4:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0012 -->
- <reaction id="0012" reversible="yes" type="falloff">
- <equation>C2H2 + CH3 (+ M) [=] C3H5 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+05</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>2.000000E+03</A>
- <b>1.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.5 1e+30 1e-30 </falloff>
- </rateCoeff>
- <reactants>C2H2:1.0 CH3:1</reactants>
- <products>C3H5:1.0</products>
- </reaction>
-
- <!-- reaction 0013 -->
- <reaction id="0013" reversible="yes">
- <equation>C3H5 + OH [=] C3H4 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 OH:1</reactants>
- <products>C3H4:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0014 -->
- <reaction id="0014" reversible="yes">
- <equation>C3H3 + HCO [=] C3H4 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H3:1.0 HCO:1</reactants>
- <products>C3H4:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0015 -->
- <reaction id="0015" reversible="yes">
- <equation>C3H3 + HO2 [=] OH + CO + C2H3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.000000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H3:1.0 HO2:1</reactants>
- <products>OH:1.0 CO:1 C2H3:1</products>
- </reaction>
-
- <!-- reaction 0016 -->
- <reaction id="0016" reversible="yes">
- <equation>C3H4 + O2 [=] CH3 + HCO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">41826.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H4:1.0 O2:1</reactants>
- <products>CH3:1.0 HCO:1 CO:1</products>
- </reaction>
-
- <!-- reaction 0017 -->
- <reaction id="0017" reversible="yes">
- <equation>C3H6 + O [=] C2H5 + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.500000E+04</A>
- <b>1.65</b>
- <E units="cal/mol">-972.750000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 O:1</reactants>
- <products>C2H5:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0018 -->
- <reaction id="0018" reversible="yes">
- <equation>C3H6 + OH [=] C3H5 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.100000E+03</A>
- <b>2.0</b>
- <E units="cal/mol">-298.280000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 OH:1</reactants>
- <products>C3H5:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0019 -->
- <reaction id="0019" reversible="yes">
- <equation>C3H6 + O [=] CH2CO + CH3 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E+05</A>
- <b>1.65</b>
- <E units="cal/mol">327.440000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 O:1</reactants>
- <products>CH2CO:1.0 CH3:1 H:1</products>
- </reaction>
-
- <!-- reaction 0020 -->
- <reaction id="0020" reversible="yes">
- <equation>C3H6 + H [=] C3H5 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.700000E+02</A>
- <b>2.5</b>
- <E units="cal/mol">2492.830000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>C3H5:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0021 -->
- <reaction id="0021" reversible="yes" type="falloff">
- <equation>C3H5 + H (+ M) [=] C3H6 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.330000E+54</A>
- <b>-12.0</b>
- <E units="cal/mol">5967.970000</E>
- </Arrhenius>
- <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.02 1097 1097 6860 </falloff>
- </rateCoeff>
- <reactants>C3H5:1.0 H:1</reactants>
- <products>C3H6:1.0</products>
- </reaction>
-
- <!-- reaction 0022 -->
- <reaction id="0022" reversible="yes">
- <equation>C3H5 + HO2 [=] C3H6 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.660000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 HO2:1</reactants>
- <products>C3H6:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0023 -->
- <reaction id="0023" reversible="yes">
- <equation>C3H5 + HO2 [=] OH + C2H3 + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5:1.0 HO2:1</reactants>
- <products>OH:1.0 C2H3:1 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0024 -->
- <reaction id="0024" reversible="yes" type="falloff">
- <equation>C2H3 + CH3 (+ M) [=] C3H6 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>4.270000E+52</A>
- <b>-11.94</b>
- <E units="cal/mol">9770.550000</E>
- </Arrhenius>
- <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.175 1341 60000 10140 </falloff>
- </rateCoeff>
- <reactants>C2H3:1.0 CH3:1</reactants>
- <products>C3H6:1.0</products>
- </reaction>
-
- <!-- reaction 0025 -->
- <reaction id="0025" reversible="yes">
- <equation>C3H6 + H [=] C2H4 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.600000E+19</A>
- <b>-2.39</b>
- <E units="cal/mol">11185.470000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>C2H4:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0026 -->
- <reaction id="0026" reversible="yes">
- <equation>CH3 + C2H3 [=] C3H5 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E+21</A>
- <b>-2.83</b>
- <E units="cal/mol">18618.550000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 C2H3:1</reactants>
- <products>C3H5:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0027 -->
- <reaction id="0027" reversible="yes" type="falloff">
- <equation>C3H8 (+ M) [=] CH3 + C2H5 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.100000E+17</A>
- <b>0.0</b>
- <E units="cal/mol">84392.930000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>7.830000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">64978.010000</E>
- </Arrhenius>
- <falloff type="Troe">0.76 1900 38 </falloff>
- </rateCoeff>
- <reactants>C3H8:1.0</reactants>
- <products>CH3:1.0 C2H5:1</products>
- </reaction>
-
- <!-- reaction 0028 -->
- <reaction id="0028" reversible="yes">
- <equation>C3H8 + O2 [=] I-C3H7 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">47500.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 O2:1</reactants>
- <products>I-C3H7:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0029 -->
- <reaction id="0029" reversible="yes">
- <equation>C3H8 + O2 [=] N-C3H7 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">50932.120000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 O2:1</reactants>
- <products>N-C3H7:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0030 -->
- <reaction id="0030" reversible="yes">
- <equation>C3H8 + H [=] I-C3H7 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.300000E+03</A>
- <b>2.4</b>
- <E units="cal/mol">4471.080000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 H:1</reactants>
- <products>I-C3H7:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0031 -->
- <reaction id="0031" reversible="yes">
- <equation>C3H8 + H [=] N-C3H7 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.330000E+03</A>
- <b>2.54</b>
- <E units="cal/mol">6761.470000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 H:1</reactants>
- <products>N-C3H7:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0032 -->
- <reaction id="0032" reversible="yes">
- <equation>C3H8 + O [=] I-C3H7 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.760000E+01</A>
- <b>2.71</b>
- <E units="cal/mol">2107.310000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 O:1</reactants>
- <products>I-C3H7:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0033 -->
- <reaction id="0033" reversible="yes">
- <equation>C3H8 + O [=] N-C3H7 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.900000E+02</A>
- <b>2.68</b>
- <E units="cal/mol">3718.450000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 O:1</reactants>
- <products>N-C3H7:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0034 -->
- <reaction id="0034" reversible="yes">
- <equation>C3H8 + OH [=] N-C3H7 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+07</A>
- <b>1.0</b>
- <E units="cal/mol">1599.900000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 OH:1</reactants>
- <products>N-C3H7:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0035 -->
- <reaction id="0035" reversible="yes">
- <equation>C3H8 + OH [=] I-C3H7 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+04</A>
- <b>-1.6</b>
- <E units="cal/mol">-99.900000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 OH:1</reactants>
- <products>I-C3H7:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0036 -->
- <reaction id="0036" reversible="yes">
- <equation>C3H8 + HO2 [=] I-C3H7 + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.640000E+00</A>
- <b>2.6</b>
- <E units="cal/mol">13917.300000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 HO2:1</reactants>
- <products>I-C3H7:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0037 -->
- <reaction id="0037" reversible="yes">
- <equation>C3H8 + HO2 [=] N-C3H7 + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.760000E+01</A>
- <b>2.55</b>
- <E units="cal/mol">16491.400000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H8:1.0 HO2:1</reactants>
- <products>N-C3H7:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0038 -->
- <reaction id="0038" reversible="yes">
- <equation>I-C3H7 + C3H8 [=] N-C3H7 + C3H8</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.400000E-06</A>
- <b>4.2</b>
- <E units="cal/mol">8675.910000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>I-C3H7:1.0 C3H8:1</reactants>
- <products>N-C3H7:1.0 C3H8:1</products>
- </reaction>
-
- <!-- reaction 0039 -->
- <reaction id="0039" reversible="yes" type="falloff">
- <equation>C3H6 + H (+ M) [=] I-C3H7 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.330000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">1560.710000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>8.700000E+36</A>
- <b>-7.5</b>
- <E units="cal/mol">4732.310000</E>
- </Arrhenius>
- <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">1 1000 645.4 6844 </falloff>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>I-C3H7:1.0</products>
- </reaction>
-
- <!-- reaction 0040 -->
- <reaction id="0040" reversible="yes">
- <equation>I-C3H7 + O2 [=] C3H6 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.300000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>I-C3H7:1.0 O2:1</reactants>
- <products>C3H6:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0041 -->
- <reaction id="0041" reversible="yes" type="falloff">
- <equation>N-C3H7 (+ M) [=] CH3 + C2H4 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.230000E+13</A>
- <b>-0.1</b>
- <E units="cal/mol">30210.330000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>5.490000E+46</A>
- <b>-10.0</b>
- <E units="cal/mol">35778.920000</E>
- </Arrhenius>
- <falloff type="Troe">-1.17 251 1e-15 1185 </falloff>
- </rateCoeff>
- <reactants>N-C3H7:1.0</reactants>
- <products>CH3:1.0 C2H4:1</products>
- </reaction>
-
- <!-- reaction 0042 -->
- <reaction id="0042" reversible="yes" type="falloff">
- <equation>H + C3H6 (+ M) [=] N-C3H7 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.330000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">3260.040000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>6.260000E+32</A>
- <b>-6.66</b>
- <E units="cal/mol">7000.480000</E>
- </Arrhenius>
- <efficiencies default="1.0">AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">1 1000 1310 48100 </falloff>
- </rateCoeff>
- <reactants>H:1.0 C3H6:1</reactants>
- <products>N-C3H7:1.0</products>
- </reaction>
-
- <!-- reaction 0043 -->
- <reaction id="0043" reversible="yes">
- <equation>N-C3H7 + O2 [=] C3H6 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.500000E+13</A>
- <b>-1.6</b>
- <E units="cal/mol">3500.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>N-C3H7:1.0 O2:1</reactants>
- <products>C3H6:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0044 -->
- <reaction id="0044" reversible="yes">
- <equation>N-C3H7 + O2 [=] C3H6OOH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>N-C3H7:1.0 O2:1</reactants>
- <products>C3H6OOH:1.0</products>
- </reaction>
-
- <!-- reaction 0045 -->
- <reaction id="0045" reversible="yes">
- <equation>C3H6OOH [=] C3H6 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+35</A>
- <b>-8.3</b>
- <E units="cal/mol">22000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6OOH:1.0</reactants>
- <products>C3H6:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0046 -->
- <reaction id="0046" reversible="yes">
- <equation>C3H6OOH + O2 [=] OC3H5OOH + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E+05</A>
- <b>0.0</b>
- <E units="cal/mol">-7000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6OOH:1.0 O2:1</reactants>
- <products>OC3H5OOH:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0047 -->
- <reaction id="0047" reversible="yes">
- <equation>OC3H5OOH [=] CH2CHO + CH2O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">43000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>OC3H5OOH:1.0</reactants>
- <products>CH2CHO:1.0 CH2O:1 OH:1</products>
- </reaction>
-
- <!-- reaction 0048 -->
- <reaction id="0048" reversible="yes">
- <equation>C6H5CH3 + OH [=] C6H5CH2 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.700000E+01</A>
- <b>1.39</b>
- <E units="cal/mol">-602.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH3:1.0 OH:1</reactants>
- <products>C6H5CH2:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0049 -->
- <reaction id="0049" reversible="yes">
- <equation>C6H5CH3 + O2 [=] C6H5CH2 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E+03</A>
- <b>2.0</b>
- <E units="cal/mol">30000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH3:1.0 O2:1</reactants>
- <products>C6H5CH2:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0050 -->
- <reaction id="0050" reversible="yes">
- <equation>C6H5CH2 + OH [=] C6H5CHO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH2:1.0 OH:1</reactants>
- <products>C6H5CHO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0051 -->
- <reaction id="0051" reversible="yes">
- <equation>C6H5CH2 + HO2 [=] C6H5CHO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH2:1.0 HO2:1</reactants>
- <products>C6H5CHO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0052 -->
- <reaction id="0052" reversible="yes">
- <equation>C6H5CH2 + O [=] C6H5CHO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.110000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH2:1.0 O:1</reactants>
- <products>C6H5CHO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0053 -->
- <reaction id="0053" reversible="yes">
- <equation>C6H5CH2 + O [=] C6H5 + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.950000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH2:1.0 O:1</reactants>
- <products>C6H5:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0054 -->
- <reaction id="0054" reversible="yes" type="falloff">
- <equation>C6H5CH3 (+ M) [=] C6H5CH2 + H (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.780000E+15</A>
- <b>0.17</b>
- <E units="cal/mol">91200.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.000000E+95</A>
- <b>-22.9</b>
- <E units="cal/mol">99900.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.0655 15.1 1e+10 7.6e+07 </falloff>
- </rateCoeff>
- <reactants>C6H5CH3:1.0</reactants>
- <products>C6H5CH2:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0055 -->
- <reaction id="0055" reversible="yes" type="falloff">
- <equation>C6H5CH3 (+ M) [=] C6H5 + CH3 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.950000E+27</A>
- <b>-3.16</b>
- <E units="cal/mol">107000.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.000000E+95</A>
- <b>-23.0</b>
- <E units="cal/mol">122000.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.705 1e+10 460 8.21e+09 </falloff>
- </rateCoeff>
- <reactants>C6H5CH3:1.0</reactants>
- <products>C6H5:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0056 -->
- <reaction id="0056" reversible="yes">
- <equation>C6H5CH3 + H [=] C6H6 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.490000E+02</A>
- <b>2.0</b>
- <E units="cal/mol">944.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CH3:1.0 H:1</reactants>
- <products>C6H6:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0057 -->
- <reaction id="0057" reversible="yes">
- <equation>C6H5CHO + H [=] C6H5CO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.310000E+02</A>
- <b>2.58</b>
- <E units="cal/mol">1220.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CHO:1.0 H:1</reactants>
- <products>C6H5CO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0058 -->
- <reaction id="0058" reversible="yes">
- <equation>C6H5CHO + OH [=] C6H5CO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.370000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">-619.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5CHO:1.0 OH:1</reactants>
- <products>C6H5CO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0059 -->
- <reaction id="0059" reversible="yes">
- <equation>C6H5 + CO [=] C6H5CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.700000E+09</A>
- <b>0.63</b>
- <E units="cal/mol">16900.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5:1.0 CO:1</reactants>
- <products>C6H5CO:1.0</products>
- </reaction>
-
- <!-- reaction 0060 -->
- <reaction id="0060" reversible="yes" type="falloff">
- <equation>C6H5 + H (+ M) [=] C6H6 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+13</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>6.600000E+71</A>
- <b>-16.3</b>
- <E units="cal/mol">7000.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">1 0.1 585 6110 </falloff>
- </rateCoeff>
- <reactants>C6H5:1.0 H:1</reactants>
- <products>C6H6:1.0</products>
- </reaction>
-
- <!-- reaction 0061 -->
- <reaction id="0061" reversible="yes">
- <equation>C6H6 + H [=] C6H5 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">16000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H6:1.0 H:1</reactants>
- <products>C6H5:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0062 -->
- <reaction id="0062" reversible="yes">
- <equation>C6H6 + O [=] C6H5 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">14700.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H6:1.0 O:1</reactants>
- <products>C6H5:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0063 -->
- <reaction id="0063" reversible="yes">
- <equation>C6H6 + OH [=] C6H5 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E-03</A>
- <b>4.1</b>
- <E units="cal/mol">-301.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H6:1.0 OH:1</reactants>
- <products>C6H5:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0064 -->
- <reaction id="0064" reversible="yes">
- <equation>C6H5 + O2 [=] C6H5O + O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">11200.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5:1.0 O2:1</reactants>
- <products>C6H5O:1.0 O:1</products>
- </reaction>
-
- <!-- reaction 0065 -->
- <reaction id="0065" reversible="yes">
- <equation>C6H5O [=] CO + C5H5</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+13</A>
- <b>0.0</b>
- <E units="cal/mol">35000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C6H5O:1.0</reactants>
- <products>CO:1.0 C5H5:1</products>
- </reaction>
-
- <!-- reaction 0066 -->
- <reaction id="0066" reversible="yes">
- <equation>C5H5 + O [=] C4H5-N + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.200000E+10</A>
- <b>-0.17</b>
- <E units="cal/mol">440.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C5H5:1.0 O:1</reactants>
- <products>C4H5-N:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0067 -->
- <reaction id="0067" reversible="yes" type="plog">
- <equation>C2H3 + C2H2 [=] C4H5-N</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.100000E+28</A>
- <b>-7.14</b>
- <E units="cal/mol">5600.000000</E>
- <P units="atm">0.0132</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.100000E+29</A>
- <b>-7.33</b>
- <E units="cal/mol">6200.000000</E>
- <P units="atm">0.0263</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.400000E+28</A>
- <b>-6.95</b>
- <E units="cal/mol">5600.000000</E>
- <P units="atm">0.12</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.300000E+35</A>
- <b>-8.76</b>
- <E units="cal/mol">12000.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.100000E+34</A>
- <b>-8.09</b>
- <E units="cal/mol">13400.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 C2H2:1</reactants>
- <products>C4H5-N:1.0</products>
- </reaction>
-
- <!-- reaction 0068 -->
- <reaction id="0068" reversible="no">
- <equation>NC7H16 + O2 =] NC7H15 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">50424.099000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H16:1.0 O2:1</reactants>
- <products>NC7H15:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0069 -->
- <reaction id="0069" reversible="no">
- <equation>NC7H15 + HO2 =] NC7H16 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">1172.530000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15:1.0 HO2:1</reactants>
- <products>NC7H16:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0070 -->
- <reaction id="0070" reversible="no">
- <equation>NC7H16 + OH =] NC7H15 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">2906.981000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H16:1.0 OH:1</reactants>
- <products>NC7H15:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0071 -->
- <reaction id="0071" reversible="no">
- <equation>NC7H16 + HO2 =] NC7H15 + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">19534.197000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H16:1.0 HO2:1</reactants>
- <products>NC7H15:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0072 -->
- <reaction id="0072" reversible="no">
- <equation>NC7H15 + O2 =] NC7H15OO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15:1.0 O2:1</reactants>
- <products>NC7H15OO:1.0</products>
- </reaction>
-
- <!-- reaction 0073 -->
- <reaction id="0073" reversible="no">
- <equation>NC7H15OO =] NC7H15 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.250000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">33510.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15OO:1.0</reactants>
- <products>NC7H15:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0074 -->
- <reaction id="0074" reversible="yes">
- <equation>NC7H15OO [=] NC7H14OOH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">21350.315000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15OO:1.0</reactants>
- <products>NC7H14OOH:1.0</products>
- </reaction>
-
- <!-- reaction 0075 -->
- <reaction id="0075" reversible="no">
- <equation>NC7H14OOH + O2 =] OONC7H14OOH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H14OOH:1.0 O2:1</reactants>
- <products>OONC7H14OOH:1.0</products>
- </reaction>
-
- <!-- reaction 0076 -->
- <reaction id="0076" reversible="no">
- <equation>OONC7H14OOH =] NC7H14OOH + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.440000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">22957.798000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>OONC7H14OOH:1.0</reactants>
- <products>NC7H14OOH:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0077 -->
- <reaction id="0077" reversible="no">
- <equation>OONC7H14OOH =] NC7KET + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">18345.971000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>OONC7H14OOH:1.0</reactants>
- <products>NC7KET:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0078 -->
- <reaction id="0078" reversible="no">
- <equation>NC7KET =] OH + CH2O + NC5H11CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">39000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7KET:1.0</reactants>
- <products>OH:1.0 CH2O:1 NC5H11CO:1</products>
- </reaction>
-
- <!-- reaction 0079 -->
- <reaction id="0079" reversible="no">
- <equation>NC5H11CO + O2 =] IC3H7 + C2H3 + CO + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.160000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">10000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC5H11CO:1.0 O2:1</reactants>
- <products>IC3H7:1.0 C2H3:1 CO:1 HO2:1</products>
- </reaction>
-
- <!-- reaction 0080 -->
- <reaction id="0080" reversible="yes">
- <equation>NC7H15OO [=] NC7H14 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.800000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">28000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15OO:1.0</reactants>
- <products>NC7H14:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0081 -->
- <reaction id="0081" reversible="no">
- <equation>NC7H14 + O2 =] C3H6 + C2H5 + CH2O + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.160000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">10000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H14:1.0 O2:1</reactants>
- <products>C3H6:1.0 C2H5:1 CH2O:1 HCO:1</products>
- </reaction>
-
- <!-- reaction 0082 -->
- <reaction id="0082" reversible="no">
- <equation>NC7H15 =] C3H6 + C2H5 + C2H4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">10000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>NC7H15:1.0</reactants>
- <products>C3H6:1.0 C2H5:1 C2H4:1</products>
- </reaction>
-
- <!-- reaction 0083 -->
- <reaction id="0083" reversible="no">
- <equation>IC8H18 + HO2 =] C8H17 + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">18740.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC8H18:1.0 HO2:1</reactants>
- <products>C8H17:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0084 -->
- <reaction id="0084" reversible="no">
- <equation>C8H17 + H2O2 =] IC8H18 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">10400.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17:1.0 H2O2:1</reactants>
- <products>IC8H18:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0085 -->
- <reaction id="0085" reversible="no">
- <equation>IC8H18 + O2 =] C8H17 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">50271.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC8H18:1.0 O2:1</reactants>
- <products>C8H17:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0086 -->
- <reaction id="0086" reversible="no">
- <equation>C8H17 + HO2 =] IC8H18 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">1475.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17:1.0 HO2:1</reactants>
- <products>IC8H18:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0087 -->
- <reaction id="0087" reversible="no">
- <equation>IC8H18 + OH =] C8H17 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.460000E+05</A>
- <b>2.03</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC8H18:1.0 OH:1</reactants>
- <products>C8H17:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0088 -->
- <reaction id="0088" reversible="no">
- <equation>C8H17 + H2O =] IC8H18 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">25650.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17:1.0 H2O:1</reactants>
- <products>IC8H18:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0089 -->
- <reaction id="0089" reversible="no">
- <equation>C8H17 =] IC3H7 + C3H6 + C2H4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+13</A>
- <b>-1.27</b>
- <E units="cal/mol">10000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17:1.0</reactants>
- <products>IC3H7:1.0 C3H6:1 C2H4:1</products>
- </reaction>
-
- <!-- reaction 0090 -->
- <reaction id="0090" reversible="no">
- <equation>C8H17 + O2 =] C8H17O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">465.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17:1.0 O2:1</reactants>
- <products>C8H17O2:1.0</products>
- </reaction>
-
- <!-- reaction 0091 -->
- <reaction id="0091" reversible="no">
- <equation>C8H17O2 =] C8H17 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">31300.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17O2:1.0</reactants>
- <products>C8H17:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0092 -->
- <reaction id="0092" reversible="no">
- <equation>C8H17O2 =] C8H16OOH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.860000E+10</A>
- <b>1.23</b>
- <E units="cal/mol">22000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17O2:1.0</reactants>
- <products>C8H16OOH:1.0</products>
- </reaction>
-
- <!-- reaction 0093 -->
- <reaction id="0093" reversible="no">
- <equation>C8H16OOH =] C8H17O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.372338E+08</A>
- <b>1.2849540893983</b>
- <E units="cal/mol">6835.560580</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H16OOH:1.0</reactants>
- <products>C8H17O2:1.0</products>
- </reaction>
-
- <!-- reaction 0094 -->
- <reaction id="0094" reversible="yes" type="plog">
- <equation>C8H17O2 [=] C8H16 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+14</A>
- <b>0.0</b>
- <E units="cal/mol">26056.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.500000E+14</A>
- <b>0.0</b>
- <E units="cal/mol">26056.000000</E>
- <P units="atm">20.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.500000E+14</A>
- <b>0.0</b>
- <E units="cal/mol">26056.000000</E>
- <P units="atm">40.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H17O2:1.0</reactants>
- <products>C8H16:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0095 -->
- <reaction id="0095" reversible="no">
- <equation>C8H16OOH + O2 =] C8H16OOH-O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H16OOH:1.0 O2:1</reactants>
- <products>C8H16OOH-O2:1.0</products>
- </reaction>
-
- <!-- reaction 0096 -->
- <reaction id="0096" reversible="no">
- <equation>C8H16OOH-O2 =] C8H16OOH + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+15</A>
- <b>0.0</b>
- <E units="cal/mol">33900.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H16OOH-O2:1.0</reactants>
- <products>C8H16OOH:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0097 -->
- <reaction id="0097" reversible="yes">
- <equation>C8H16OOH-O2 [=] IC8KET + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.530000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">26000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H16OOH-O2:1.0</reactants>
- <products>IC8KET:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0098 -->
- <reaction id="0098" reversible="no">
- <equation>C8H16 + O2 =] IC3H7 + CH4 + C2H2 + CH2O + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.160000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">10000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C8H16:1.0 O2:1</reactants>
- <products>IC3H7:1.0 CH4:1 C2H2:1 CH2O:1 HCO:1</products>
- </reaction>
-
- <!-- reaction 0099 -->
- <reaction id="0099" reversible="no">
- <equation>IC8KET =] CH2O + CH3 + OH + C4H8-1 + CH2CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+16</A>
- <b>0.0</b>
- <E units="cal/mol">41600.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC8KET:1.0</reactants>
- <products>CH2O:1.0 CH3:1 OH:1 C4H8-1:1 CH2CO:1</products>
- </reaction>
-
- <!-- reaction 0100 -->
- <reaction id="0100" reversible="yes" type="threeBody">
- <equation>H2 + M [=] H + H + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.577000E+16</A>
- <b>-1.4</b>
- <E units="cal/mol">104400.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0</efficiencies>
- </rateCoeff>
- <reactants>H2:1.0</reactants>
- <products>H:2.0</products>
- </reaction>
-
- <!-- reaction 0101 -->
- <reaction id="0101" reversible="yes">
- <equation>H2 + O [=] H + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.080000E+01</A>
- <b>2.67</b>
- <E units="cal/mol">6292.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2:1.0 O:1</reactants>
- <products>H:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0102 -->
- <reaction id="0102" reversible="yes">
- <equation>H2 + OH [=] H + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.380000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">6990.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2:1.0 OH:1</reactants>
- <products>H:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0103 -->
- <reaction id="0103" reversible="yes" type="threeBody">
- <equation>O + O + M [=] O2 + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.165000E+09</A>
- <b>-0.5</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0</efficiencies>
- </rateCoeff>
- <reactants>O:2.0</reactants>
- <products>O2:1.0</products>
- </reaction>
-
- <!-- reaction 0104 -->
- <reaction id="0104" reversible="yes">
- <equation>O2 + H [=] O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.040000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">15286.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>O2:1.0 H:1</reactants>
- <products>O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0105 -->
- <reaction id="0105" reversible="yes" type="threeBody">
- <equation>H + OH + M [=] H2O + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.500000E+16</A>
- <b>-2.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 H2:0.73 H2O:3.65</efficiencies>
- </rateCoeff>
- <reactants>H:1.0 OH:1</reactants>
- <products>H2O:1.0</products>
- </reaction>
-
- <!-- reaction 0106 -->
- <reaction id="0106" reversible="yes">
- <equation>O + H2O [=] OH + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.700000E+04</A>
- <b>1.704</b>
- <E units="cal/mol">14986.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>O:1.0 H2O:1</reactants>
- <products>OH:2.0</products>
- </reaction>
-
- <!-- reaction 0107 -->
- <reaction id="0107" reversible="yes" type="threeBody">
- <equation>O + H + M [=] OH + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.714000E+12</A>
- <b>-1.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0</efficiencies>
- </rateCoeff>
- <reactants>O:1.0 H:1</reactants>
- <products>OH:1.0</products>
- </reaction>
-
- <!-- reaction 0108 -->
- <reaction id="0108" reversible="yes" type="falloff">
- <equation>H2O2 (+ M) [=] OH + OH (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+12</A>
- <b>0.9</b>
- <E units="cal/mol">48749.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>2.490000E+21</A>
- <b>-2.3</b>
- <E units="cal/mol">48749.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2</efficiencies>
- <falloff type="Troe">0.43 1e-30 1e+30 </falloff>
- </rateCoeff>
- <reactants>H2O2:1.0</reactants>
- <products>OH:2.0</products>
- </reaction>
-
- <!-- reaction 0109 -->
- <reaction id="0109" reversible="yes">
- <equation>H2O2 + H [=] H2O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.410000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">3970.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2O2:1.0 H:1</reactants>
- <products>H2O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0110 -->
- <reaction id="0110" reversible="yes">
- <equation>H2O2 + H [=] H2 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.150000E+07</A>
- <b>1.0</b>
- <E units="cal/mol">6000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2O2:1.0 H:1</reactants>
- <products>H2:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0111 -->
- <reaction id="0111" reversible="yes">
- <equation>H2O2 + O [=] OH + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.550000E+03</A>
- <b>2.0</b>
- <E units="cal/mol">3970.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2O2:1.0 O:1</reactants>
- <products>OH:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0112 -->
- <reaction id="0112" reversible="yes" duplicate="yes">
- <equation>H2O2 + OH [=] H2O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.740000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">318.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2O2:1.0 OH:1</reactants>
- <products>H2O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0113 -->
- <reaction id="0113" reversible="yes" duplicate="yes">
- <equation>H2O2 + OH [=] H2O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.590000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">7269.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>H2O2:1.0 OH:1</reactants>
- <products>H2O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0114 -->
- <reaction id="0114" reversible="yes">
- <equation>HO2 + H [=] OH + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.079000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">295.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HO2:1.0 H:1</reactants>
- <products>OH:2.0</products>
- </reaction>
-
- <!-- reaction 0115 -->
- <reaction id="0115" reversible="yes">
- <equation>HO2 + H [=] H2 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.140200E+07</A>
- <b>1.0827</b>
- <E units="cal/mol">553.780000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HO2:1.0 H:1</reactants>
- <products>H2:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0116 -->
- <reaction id="0116" reversible="yes">
- <equation>HO2 + O [=] OH + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.250000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HO2:1.0 O:1</reactants>
- <products>OH:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0117 -->
- <reaction id="0117" reversible="yes" duplicate="yes">
- <equation>OH + HO2 [=] H2O + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">-1092.960000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>OH:1.0 HO2:1</reactants>
- <products>H2O:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0118 -->
- <reaction id="0118" reversible="yes" duplicate="yes">
- <equation>OH + HO2 [=] H2O + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.500000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">10929.600000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>OH:1.0 HO2:1</reactants>
- <products>H2O:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0119 -->
- <reaction id="0119" reversible="yes" duplicate="yes">
- <equation>HO2 + HO2 [=] H2O2 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">11040.883200</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HO2:2.0</reactants>
- <products>H2O2:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0120 -->
- <reaction id="0120" reversible="yes" duplicate="yes">
- <equation>HO2 + HO2 [=] H2O2 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.900000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">-1408.924800</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HO2:2.0</reactants>
- <products>H2O2:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0121 -->
- <reaction id="0121" reversible="yes" type="falloff">
- <equation>H + O2 (+ M) [=] HO2 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.650000E+09</A>
- <b>0.44</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.737000E+13</A>
- <b>-1.23</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0</efficiencies>
- <falloff type="Troe">0.67 1e-30 1e+30 1e+30 </falloff>
- </rateCoeff>
- <reactants>H:1.0 O2:1</reactants>
- <products>HO2:1.0</products>
- </reaction>
-
- <!-- reaction 0122 -->
- <reaction id="0122" reversible="yes" type="falloff">
- <equation>CO + O (+ M) [=] CO2 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.362000E+07</A>
- <b>0.0</b>
- <E units="cal/mol">2384.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.173000E+18</A>
- <b>-2.79</b>
- <E units="cal/mol">4191.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CO:1.75 CO2:3.6 H2:2.0 H2O:12.0</efficiencies>
- <falloff type="Lindemann"/>
- </rateCoeff>
- <reactants>CO:1.0 O:1</reactants>
- <products>CO2:1.0</products>
- </reaction>
-
- <!-- reaction 0123 -->
- <reaction id="0123" reversible="yes" duplicate="yes">
- <equation>CO + OH [=] CO2 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.015000E+01</A>
- <b>2.053</b>
- <E units="cal/mol">-355.700000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CO:1.0 OH:1</reactants>
- <products>CO2:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0124 -->
- <reaction id="0124" reversible="yes" duplicate="yes">
- <equation>CO + OH [=] CO2 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.757000E+09</A>
- <b>-0.664</b>
- <E units="cal/mol">331.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CO:1.0 OH:1</reactants>
- <products>CO2:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0125 -->
- <reaction id="0125" reversible="yes">
- <equation>CO + HO2 [=] CO2 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.570000E+02</A>
- <b>2.18</b>
- <E units="cal/mol">17940.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CO:1.0 HO2:1</reactants>
- <products>CO2:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0126 -->
- <reaction id="0126" reversible="yes">
- <equation>CO + O2 [=] CO2 + O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.119000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">47700.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CO:1.0 O2:1</reactants>
- <products>CO2:1.0 O:1</products>
- </reaction>
-
- <!-- reaction 0127 -->
- <reaction id="0127" reversible="yes" type="falloff">
- <equation>CH3 + H (+ M) [=] CH4 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.270000E+13</A>
- <b>-0.63</b>
- <E units="cal/mol">383.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>2.477000E+27</A>
- <b>-4.76</b>
- <E units="cal/mol">2440.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.783 74 2941 6964 </falloff>
- </rateCoeff>
- <reactants>CH3:1.0 H:1</reactants>
- <products>CH4:1.0</products>
- </reaction>
-
- <!-- reaction 0128 -->
- <reaction id="0128" reversible="yes">
- <equation>CH4 + H [=] CH3 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.140000E+02</A>
- <b>2.5</b>
- <E units="cal/mol">9587.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH4:1.0 H:1</reactants>
- <products>CH3:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0129 -->
- <reaction id="0129" reversible="yes">
- <equation>CH4 + O [=] CH3 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.020000E+06</A>
- <b>1.5</b>
- <E units="cal/mol">8600.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH4:1.0 O:1</reactants>
- <products>CH3:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0130 -->
- <reaction id="0130" reversible="yes">
- <equation>CH4 + OH [=] CH3 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.830000E+01</A>
- <b>2.6</b>
- <E units="cal/mol">2190.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH4:1.0 OH:1</reactants>
- <products>CH3:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0131 -->
- <reaction id="0131" reversible="yes">
- <equation>CH4 + HO2 [=] CH3 + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.130000E-02</A>
- <b>3.74</b>
- <E units="cal/mol">21010.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH4:1.0 HO2:1</reactants>
- <products>CH3:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0132 -->
- <reaction id="0132" reversible="yes">
- <equation>CH3 + HO2 [=] CH4 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.160000E+02</A>
- <b>2.23</b>
- <E units="cal/mol">-3022.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 HO2:1</reactants>
- <products>CH4:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0133 -->
- <reaction id="0133" reversible="yes">
- <equation>CH4 + CH2 [=] CH3 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.460000E+03</A>
- <b>2.0</b>
- <E units="cal/mol">8270.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH4:1.0 CH2:1</reactants>
- <products>CH3:2.0</products>
- </reaction>
-
- <!-- reaction 0134 -->
- <reaction id="0134" reversible="yes" type="falloff">
- <equation>CH2 + H (+ M) [=] CH3 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.500000E+13</A>
- <b>-0.8</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>3.200000E+21</A>
- <b>-3.14</b>
- <E units="cal/mol">1230.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.68 78 1995 5590 </falloff>
- </rateCoeff>
- <reactants>CH2:1.0 H:1</reactants>
- <products>CH3:1.0</products>
- </reaction>
-
- <!-- reaction 0135 -->
- <reaction id="0135" reversible="yes">
- <equation>CH2 + O2 [=] HCO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.060000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">1500.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2:1.0 O2:1</reactants>
- <products>HCO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0136 -->
- <reaction id="0136" reversible="no">
- <equation>CH2 + O2 =] CO2 + H + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.640000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">1500.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2:1.0 O2:1</reactants>
- <products>CO2:1.0 H:2</products>
- </reaction>
-
- <!-- reaction 0137 -->
- <reaction id="0137" reversible="no">
- <equation>CH2 + O =] CO + H + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2:1.0 O:1</reactants>
- <products>CO:1.0 H:2</products>
- </reaction>
-
- <!-- reaction 0138 -->
- <reaction id="0138" reversible="yes">
- <equation>CH2 + H [=] CH + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2:1.0 H:1</reactants>
- <products>CH:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0139 -->
- <reaction id="0139" reversible="yes">
- <equation>CH2 + OH [=] CH + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.130000E+04</A>
- <b>2.0</b>
- <E units="cal/mol">3000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2:1.0 OH:1</reactants>
- <products>CH:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0140 -->
- <reaction id="0140" reversible="yes">
- <equation>CH + O2 [=] HCO + O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.300000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 O2:1</reactants>
- <products>HCO:1.0 O:1</products>
- </reaction>
-
- <!-- reaction 0141 -->
- <reaction id="0141" reversible="yes">
- <equation>CH + O [=] CO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.700000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 O:1</reactants>
- <products>CO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0142 -->
- <reaction id="0142" reversible="yes">
- <equation>CH + OH [=] HCO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 OH:1</reactants>
- <products>HCO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0143 -->
- <reaction id="0143" reversible="yes">
- <equation>CH + H2O [=] H + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.774000E+13</A>
- <b>-1.22</b>
- <E units="cal/mol">23.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 H2O:1</reactants>
- <products>H:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0144 -->
- <reaction id="0144" reversible="yes">
- <equation>CH + CO2 [=] HCO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.700000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">685.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 CO2:1</reactants>
- <products>HCO:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0145 -->
- <reaction id="0145" reversible="yes" type="falloff">
- <equation>CH3 + O2 (+ M) [=] CH3O2 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.812000E+06</A>
- <b>0.9</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>6.850000E+18</A>
- <b>-3.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.6 1000 70 1700 </falloff>
- </rateCoeff>
- <reactants>CH3:1.0 O2:1</reactants>
- <products>CH3O2:1.0</products>
- </reaction>
-
- <!-- reaction 0146 -->
- <reaction id="0146" reversible="yes">
- <equation>CH3 + O2 [=] CH3O + O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.546000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">28320.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 O2:1</reactants>
- <products>CH3O:1.0 O:1</products>
- </reaction>
-
- <!-- reaction 0147 -->
- <reaction id="0147" reversible="yes">
- <equation>CH3 + O2 [=] CH2O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.641000E-03</A>
- <b>3.283</b>
- <E units="cal/mol">8105.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 O2:1</reactants>
- <products>CH2O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0148 -->
- <reaction id="0148" reversible="yes">
- <equation>CH3 + O [=] CH2O + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.540000E+10</A>
- <b>0.05</b>
- <E units="cal/mol">-136.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 O:1</reactants>
- <products>CH2O:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0149 -->
- <reaction id="0149" reversible="yes" type="plog">
- <equation>CH3 + OH [=] CH2O + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.502000E+02</A>
- <b>1.441</b>
- <E units="cal/mol">-3244.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.854000E+02</A>
- <b>1.327</b>
- <E units="cal/mol">-2975.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.650000E+04</A>
- <b>0.973</b>
- <E units="cal/mol">-2010.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.374000E+06</A>
- <b>0.287</b>
- <E units="cal/mol">280.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.494000E+15</A>
- <b>-2.199</b>
- <E units="cal/mol">9769.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 OH:1</reactants>
- <products>CH2O:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0150 -->
- <reaction id="0150" reversible="yes" type="plog">
- <equation>CH3 + OH [=] CH2OH + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.621000E+07</A>
- <b>0.965</b>
- <E units="cal/mol">3214.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.807000E+07</A>
- <b>0.95</b>
- <E units="cal/mol">3247.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.686000E+07</A>
- <b>0.833</b>
- <E units="cal/mol">3566.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.525000E+10</A>
- <b>0.134</b>
- <E units="cal/mol">5641.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.590000E+11</A>
- <b>-0.186</b>
- <E units="cal/mol">8601.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 OH:1</reactants>
- <products>CH2OH:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0151 -->
- <reaction id="0151" reversible="yes" type="plog">
- <equation>CH3 + OH [=] H + CH3O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.186000E+06</A>
- <b>1.016</b>
- <E units="cal/mol">11940.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.188000E+06</A>
- <b>1.016</b>
- <E units="cal/mol">11940.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.230000E+06</A>
- <b>1.011</b>
- <E units="cal/mol">11950.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.798000E+06</A>
- <b>0.965</b>
- <E units="cal/mol">12060.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.242000E+07</A>
- <b>0.551</b>
- <E units="cal/mol">13070.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 OH:1</reactants>
- <products>H:1.0 CH3O:1</products>
- </reaction>
-
- <!-- reaction 0152 -->
- <reaction id="0152" reversible="yes">
- <equation>CH3 + OH [=] CH2 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.293000E+01</A>
- <b>2.568</b>
- <E units="cal/mol">3997.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 OH:1</reactants>
- <products>CH2:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0153 -->
- <reaction id="0153" reversible="yes">
- <equation>CH3 + HO2 [=] CH3O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+09</A>
- <b>0.269</b>
- <E units="cal/mol">-687.500000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:1.0 HO2:1</reactants>
- <products>CH3O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0154 -->
- <reaction id="0154" reversible="yes">
- <equation>CH3O2 + O [=] CH3O + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.600000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:1.0 O:1</reactants>
- <products>CH3O:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0155 -->
- <reaction id="0155" reversible="yes">
- <equation>CH3O2 + H [=] CH3O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.600000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:1.0 H:1</reactants>
- <products>CH3O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0156 -->
- <reaction id="0156" reversible="yes">
- <equation>CH3O2 + OH [=] CH3OH + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:1.0 OH:1</reactants>
- <products>CH3OH:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0157 -->
- <reaction id="0157" reversible="yes">
- <equation>CH3O2 + CH3 [=] CH3O + CH3O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.080000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">-1411.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:1.0 CH3:1</reactants>
- <products>CH3O:2.0</products>
- </reaction>
-
- <!-- reaction 0158 -->
- <reaction id="0158" reversible="no">
- <equation>CH3O2 + CH3O2 =] CH2O + CH3OH + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.110000E+11</A>
- <b>-1.61</b>
- <E units="cal/mol">-1051.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:2.0</reactants>
- <products>CH2O:1.0 CH3OH:1 O2:1</products>
- </reaction>
-
- <!-- reaction 0159 -->
- <reaction id="0159" reversible="no">
- <equation>CH3O2 + CH3O2 =] O2 + CH3O + CH3O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.400000E+13</A>
- <b>-1.61</b>
- <E units="cal/mol">1860.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O2:2.0</reactants>
- <products>O2:1.0 CH3O:2</products>
- </reaction>
-
- <!-- reaction 0160 -->
- <reaction id="0160" reversible="yes" type="falloff">
- <equation>CH3OH (+ M) [=] CH3 + OH (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.084000E+18</A>
- <b>-0.615</b>
- <E units="cal/mol">92540.600000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.500000E+40</A>
- <b>-6.995</b>
- <E units="cal/mol">97992.200000</E>
- </Arrhenius>
- <falloff type="Troe">-0.4748 35580 1116 9023 </falloff>
- </rateCoeff>
- <reactants>CH3OH:1.0</reactants>
- <products>CH3:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0161 -->
- <reaction id="0161" reversible="yes" type="falloff">
- <equation>CH3OH (+ M) [=] CH2OH + H (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.896000E-03</A>
- <b>5.038</b>
- <E units="cal/mol">84467.400000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>3.390000E+39</A>
- <b>-7.244</b>
- <E units="cal/mol">105230.300000</E>
- </Arrhenius>
- <falloff type="Troe">-73.91 37050 41500 5220 </falloff>
- </rateCoeff>
- <reactants>CH3OH:1.0</reactants>
- <products>CH2OH:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0162 -->
- <reaction id="0162" reversible="yes">
- <equation>CH3OH + H [=] CH3O + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.990000E+02</A>
- <b>2.56</b>
- <E units="cal/mol">10300.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 H:1</reactants>
- <products>CH3O:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0163 -->
- <reaction id="0163" reversible="yes">
- <equation>CH3OH + H [=] CH2OH + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.070000E+02</A>
- <b>2.55</b>
- <E units="cal/mol">5440.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 H:1</reactants>
- <products>CH2OH:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0164 -->
- <reaction id="0164" reversible="yes">
- <equation>CH3OH + O [=] CH3O + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.880000E+01</A>
- <b>2.5</b>
- <E units="cal/mol">3080.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 O:1</reactants>
- <products>CH3O:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0165 -->
- <reaction id="0165" reversible="yes">
- <equation>CH3OH + O [=] CH2OH + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.880000E+02</A>
- <b>2.5</b>
- <E units="cal/mol">3080.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 O:1</reactants>
- <products>CH2OH:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0166 -->
- <reaction id="0166" reversible="yes">
- <equation>CH3OH + OH [=] CH3O + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E-01</A>
- <b>3.03</b>
- <E units="cal/mol">-763.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 OH:1</reactants>
- <products>CH3O:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0167 -->
- <reaction id="0167" reversible="yes">
- <equation>CH3OH + OH [=] CH2OH + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.080000E+01</A>
- <b>2.65</b>
- <E units="cal/mol">-806.700000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 OH:1</reactants>
- <products>CH2OH:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0168 -->
- <reaction id="0168" reversible="yes">
- <equation>CH3OH + O2 [=] CH3O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.580000E+01</A>
- <b>2.27</b>
- <E units="cal/mol">42764.500000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 O2:1</reactants>
- <products>CH3O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0169 -->
- <reaction id="0169" reversible="yes">
- <equation>CH3OH + O2 [=] CH2OH + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.580000E+02</A>
- <b>2.27</b>
- <E units="cal/mol">42764.500000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 O2:1</reactants>
- <products>CH2OH:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0170 -->
- <reaction id="0170" reversible="yes">
- <equation>CH3OH + HO2 [=] CH3O + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.220000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">20070.700000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 HO2:1</reactants>
- <products>CH3O:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0171 -->
- <reaction id="0171" reversible="yes">
- <equation>CH3OH + HO2 [=] CH2OH + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.260000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">18782.200000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 HO2:1</reactants>
- <products>CH2OH:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0172 -->
- <reaction id="0172" reversible="yes">
- <equation>CH3OH + CH3 [=] CH2OH + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.130000E-04</A>
- <b>3.953</b>
- <E units="cal/mol">7055.100000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 CH3:1</reactants>
- <products>CH2OH:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0173 -->
- <reaction id="0173" reversible="yes">
- <equation>CH3OH + CH3 [=] CH3O + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.220000E+00</A>
- <b>2.425</b>
- <E units="cal/mol">8579.500000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 CH3:1</reactants>
- <products>CH3O:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0174 -->
- <reaction id="0174" reversible="yes">
- <equation>CH3OH + HCO [=] CH2OH + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.630000E+00</A>
- <b>2.9</b>
- <E units="cal/mol">13110.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 HCO:1</reactants>
- <products>CH2OH:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0175 -->
- <reaction id="0175" reversible="yes">
- <equation>CH3OH + CH3O [=] CH2OH + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">4074.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3OH:1.0 CH3O:1</reactants>
- <products>CH2OH:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0176 -->
- <reaction id="0176" reversible="yes" duplicate="yes">
- <equation>CH2OH + O2 [=] CH2O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.510000E+12</A>
- <b>-1.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 O2:1</reactants>
- <products>CH2O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0177 -->
- <reaction id="0177" reversible="yes" duplicate="yes">
- <equation>CH2OH + O2 [=] CH2O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.410000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">5017.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 O2:1</reactants>
- <products>CH2O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0178 -->
- <reaction id="0178" reversible="yes">
- <equation>CH2OH + H [=] CH2O + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 H:1</reactants>
- <products>CH2O:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0179 -->
- <reaction id="0179" reversible="yes">
- <equation>CH2OH + HO2 [=] CH2O + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 HO2:1</reactants>
- <products>CH2O:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0180 -->
- <reaction id="0180" reversible="yes">
- <equation>CH2OH + HCO [=] CH2O + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.800000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 HCO:1</reactants>
- <products>CH2O:2.0</products>
- </reaction>
-
- <!-- reaction 0181 -->
- <reaction id="0181" reversible="yes">
- <equation>CH2OH + HCO [=] CH3OH + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 HCO:1</reactants>
- <products>CH3OH:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0182 -->
- <reaction id="0182" reversible="yes">
- <equation>CH2OH + CH3O [=] CH2O + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.400000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 CH3O:1</reactants>
- <products>CH2O:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0183 -->
- <reaction id="0183" reversible="yes">
- <equation>CH2OH + OH [=] H2O + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.400000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 OH:1</reactants>
- <products>H2O:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0184 -->
- <reaction id="0184" reversible="yes">
- <equation>CH2OH + O [=] OH + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.200000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:1.0 O:1</reactants>
- <products>OH:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0185 -->
- <reaction id="0185" reversible="yes">
- <equation>CH2OH + CH2OH [=] CH2O + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2OH:2.0</reactants>
- <products>CH2O:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0186 -->
- <reaction id="0186" reversible="yes">
- <equation>CH3O + O2 [=] CH2O + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.380000E-22</A>
- <b>9.5</b>
- <E units="cal/mol">-5501.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:1.0 O2:1</reactants>
- <products>CH2O:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0187 -->
- <reaction id="0187" reversible="yes">
- <equation>CH3O + H [=] CH2O + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:1.0 H:1</reactants>
- <products>CH2O:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0188 -->
- <reaction id="0188" reversible="yes">
- <equation>CH3O + HO2 [=] CH2O + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.010000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:1.0 HO2:1</reactants>
- <products>CH2O:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0189 -->
- <reaction id="0189" reversible="yes">
- <equation>CH3O + CH3 [=] CH2O + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:1.0 CH3:1</reactants>
- <products>CH2O:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0190 -->
- <reaction id="0190" reversible="yes">
- <equation>CH3O + CH3O [=] CH3OH + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.030000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:2.0</reactants>
- <products>CH3OH:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0191 -->
- <reaction id="0191" reversible="yes" type="falloff">
- <equation>HCO + H (+ M) [=] CH2O (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.090000E+09</A>
- <b>0.48</b>
- <E units="cal/mol">-260.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.350000E+18</A>
- <b>-2.57</b>
- <E units="cal/mol">1425.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.7824 271 2755 6570 </falloff>
- </rateCoeff>
- <reactants>HCO:1.0 H:1</reactants>
- <products>CH2O:1.0</products>
- </reaction>
-
- <!-- reaction 0192 -->
- <reaction id="0192" reversible="yes" type="falloff">
- <equation>CO + H2 (+ M) [=] CH2O (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.300000E+04</A>
- <b>1.5</b>
- <E units="cal/mol">79600.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>5.070000E+21</A>
- <b>-3.42</b>
- <E units="cal/mol">84348.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.932 197 1540 10300 </falloff>
- </rateCoeff>
- <reactants>CO:1.0 H2:1</reactants>
- <products>CH2O:1.0</products>
- </reaction>
-
- <!-- reaction 0193 -->
- <reaction id="0193" reversible="yes">
- <equation>CH2O + O2 [=] HCO + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.070000E+12</A>
- <b>0.0</b>
- <E units="cal/mol">53420.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 O2:1</reactants>
- <products>HCO:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0194 -->
- <reaction id="0194" reversible="yes">
- <equation>CH2O + O [=] HCO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.260000E+06</A>
- <b>1.15</b>
- <E units="cal/mol">2260.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 O:1</reactants>
- <products>HCO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0195 -->
- <reaction id="0195" reversible="yes">
- <equation>CH2O + H [=] HCO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.740000E+04</A>
- <b>1.9</b>
- <E units="cal/mol">2740.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 H:1</reactants>
- <products>HCO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0196 -->
- <reaction id="0196" reversible="yes">
- <equation>CH2O + OH [=] HCO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.820000E+01</A>
- <b>1.63</b>
- <E units="cal/mol">-1055.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 OH:1</reactants>
- <products>HCO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0197 -->
- <reaction id="0197" reversible="yes">
- <equation>CH2O + HO2 [=] HCO + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.880000E+01</A>
- <b>2.7</b>
- <E units="cal/mol">11520.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 HO2:1</reactants>
- <products>HCO:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0198 -->
- <reaction id="0198" reversible="yes">
- <equation>CH2O + CH3 [=] HCO + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.830000E-02</A>
- <b>3.36</b>
- <E units="cal/mol">4312.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 CH3:1</reactants>
- <products>HCO:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0199 -->
- <reaction id="0199" reversible="yes">
- <equation>CH2O + CH3O [=] HCO + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.620000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">2294.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2O:1.0 CH3O:1</reactants>
- <products>HCO:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0200 -->
- <reaction id="0200" reversible="yes" type="threeBody">
- <equation>HCO + M [=] H + CO + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.700000E+08</A>
- <b>0.66</b>
- <E units="cal/mol">14870.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- </rateCoeff>
- <reactants>HCO:1.0</reactants>
- <products>H:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0201 -->
- <reaction id="0201" reversible="yes">
- <equation>HCO + O2 [=] CO + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.580000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">410.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 O2:1</reactants>
- <products>CO:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0202 -->
- <reaction id="0202" reversible="yes">
- <equation>HCO + O [=] CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.020000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 O:1</reactants>
- <products>CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0203 -->
- <reaction id="0203" reversible="yes">
- <equation>HCO + H [=] CO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.340000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 H:1</reactants>
- <products>CO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0204 -->
- <reaction id="0204" reversible="yes">
- <equation>HCO + OH [=] CO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.011000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 OH:1</reactants>
- <products>CO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0205 -->
- <reaction id="0205" reversible="yes">
- <equation>HCO + CH3 [=] CH4 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.650000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 CH3:1</reactants>
- <products>CH4:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0206 -->
- <reaction id="0206" reversible="yes">
- <equation>HCO + HCO [=] CH2O + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.800000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:2.0</reactants>
- <products>CH2O:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0207 -->
- <reaction id="0207" reversible="yes">
- <equation>HCO + O [=] CO2 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 O:1</reactants>
- <products>CO2:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0208 -->
- <reaction id="0208" reversible="no">
- <equation>HCO + HO2 =] CO2 + H + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:1.0 HO2:1</reactants>
- <products>CO2:1.0 H:1 OH:1</products>
- </reaction>
-
- <!-- reaction 0209 -->
- <reaction id="0209" reversible="no">
- <equation>HCO + HCO =] H2 + CO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCO:2.0</reactants>
- <products>H2:1.0 CO:2</products>
- </reaction>
-
- <!-- reaction 0210 -->
- <reaction id="0210" reversible="yes" type="falloff">
- <equation>CH2O + H (+ M) [=] CH2OH (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.400000E+08</A>
- <b>0.454</b>
- <E units="cal/mol">3600.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.270000E+26</A>
- <b>-4.82</b>
- <E units="cal/mol">6530.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.7187 103 1291 4160 </falloff>
- </rateCoeff>
- <reactants>CH2O:1.0 H:1</reactants>
- <products>CH2OH:1.0</products>
- </reaction>
-
- <!-- reaction 0211 -->
- <reaction id="0211" reversible="yes" type="falloff">
- <equation>CH3O (+ M) [=] CH2O + H (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.800000E+13</A>
- <b>0.0</b>
- <E units="cal/mol">26170.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.867000E+22</A>
- <b>-3.0</b>
- <E units="cal/mol">24307.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.9 2500 1300 1e+99 </falloff>
- </rateCoeff>
- <reactants>CH3O:1.0</reactants>
- <products>CH2O:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0212 -->
- <reaction id="0212" reversible="yes" type="falloff">
- <equation>C2H4 + H (+ M) [=] C2H5 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.569000E+05</A>
- <b>1.463</b>
- <E units="cal/mol">1355.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.419000E+33</A>
- <b>-6.642</b>
- <E units="cal/mol">5769.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">-0.569 299 -9147 152.4 </falloff>
- </rateCoeff>
- <reactants>C2H4:1.0 H:1</reactants>
- <products>C2H5:1.0</products>
- </reaction>
-
- <!-- reaction 0213 -->
- <reaction id="0213" reversible="yes">
- <equation>C2H5 + H [=] C2H4 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5:1.0 H:1</reactants>
- <products>C2H4:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0214 -->
- <reaction id="0214" reversible="yes">
- <equation>C2H4 + C2H4 [=] C2H5 + C2H3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.820000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">71530.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:2.0</reactants>
- <products>C2H5:1.0 C2H3:1</products>
- </reaction>
-
- <!-- reaction 0215 -->
- <reaction id="0215" reversible="yes">
- <equation>C2H5 + CH3 [=] CH4 + C2H4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.180000E+01</A>
- <b>2.45</b>
- <E units="cal/mol">-2921.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5:1.0 CH3:1</reactants>
- <products>CH4:1.0 C2H4:1</products>
- </reaction>
-
- <!-- reaction 0216 -->
- <reaction id="0216" reversible="yes" type="plog">
- <equation>CH3 + CH3 [=] H + C2H5</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.740000E+09</A>
- <b>0.105</b>
- <E units="cal/mol">10664.300000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.570000E+10</A>
- <b>-0.096</b>
- <E units="cal/mol">11406.100000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.100000E+11</A>
- <b>-0.362</b>
- <E units="cal/mol">13372.500000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.150000E+07</A>
- <b>0.885</b>
- <E units="cal/mol">13532.500000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.032000E-01</A>
- <b>3.23</b>
- <E units="cal/mol">11236.100000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3:2.0</reactants>
- <products>H:1.0 C2H5:1</products>
- </reaction>
-
- <!-- reaction 0217 -->
- <reaction id="0217" reversible="yes" type="plog">
- <equation>C2H5 + O2 [=] C2H4 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.094000E+06</A>
- <b>0.49</b>
- <E units="cal/mol">-391.400000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.843000E+04</A>
- <b>1.13</b>
- <E units="cal/mol">-720.600000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.561000E+11</A>
- <b>-1.01</b>
- <E units="cal/mol">4749.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5:1.0 O2:1</reactants>
- <products>C2H4:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0218 -->
- <reaction id="0218" reversible="yes" type="falloff">
- <equation>C2H3 + H (+ M) [=] C2H4 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.080000E+09</A>
- <b>0.27</b>
- <E units="cal/mol">280.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.400000E+24</A>
- <b>-3.86</b>
- <E units="cal/mol">3320.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.782 207.5 2663 6095 </falloff>
- </rateCoeff>
- <reactants>C2H3:1.0 H:1</reactants>
- <products>C2H4:1.0</products>
- </reaction>
-
- <!-- reaction 0219 -->
- <reaction id="0219" reversible="yes">
- <equation>C2H4 + O2 [=] C2H3 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.220000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">57623.100000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 O2:1</reactants>
- <products>C2H3:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0220 -->
- <reaction id="0220" reversible="yes">
- <equation>C2H4 + H [=] C2H3 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.070000E+04</A>
- <b>1.93</b>
- <E units="cal/mol">12950.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 H:1</reactants>
- <products>C2H3:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0221 -->
- <reaction id="0221" reversible="yes">
- <equation>C2H4 + OH [=] C2H3 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.690000E+01</A>
- <b>2.745</b>
- <E units="cal/mol">2215.500000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 OH:1</reactants>
- <products>C2H3:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0222 -->
- <reaction id="0222" reversible="yes">
- <equation>C2H4 + CH3O [=] C2H3 + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.200000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">6750.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 CH3O:1</reactants>
- <products>C2H3:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0223 -->
- <reaction id="0223" reversible="yes" duplicate="yes">
- <equation>C2H4 + CH3 [=] C2H3 + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.760000E-01</A>
- <b>2.947</b>
- <E units="cal/mol">15148.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 CH3:1</reactants>
- <products>C2H3:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0224 -->
- <reaction id="0224" reversible="yes" duplicate="yes">
- <equation>C2H4 + CH3 [=] C2H3 + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.130000E-08</A>
- <b>4.417</b>
- <E units="cal/mol">8835.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 CH3:1</reactants>
- <products>C2H3:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0225 -->
- <reaction id="0225" reversible="yes">
- <equation>C2H4 + O [=] CH3 + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.453000E+03</A>
- <b>1.88</b>
- <E units="cal/mol">183.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 O:1</reactants>
- <products>CH3:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0226 -->
- <reaction id="0226" reversible="yes">
- <equation>CH + CH4 [=] C2H4 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 CH4:1</reactants>
- <products>C2H4:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0227 -->
- <reaction id="0227" reversible="yes" type="plog">
- <equation>C2H4 + OH [=] CH3 + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.350000E-03</A>
- <b>2.92</b>
- <E units="cal/mol">-1732.700000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.190000E-02</A>
- <b>2.71</b>
- <E units="cal/mol">-1172.300000</E>
- <P units="atm">0.025</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.550000E-01</A>
- <b>2.36</b>
- <E units="cal/mol">-180.800000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.780000E+02</A>
- <b>1.68</b>
- <E units="cal/mol">2060.500000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.370000E+06</A>
- <b>0.56</b>
- <E units="cal/mol">6006.700000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.760000E+10</A>
- <b>-0.5</b>
- <E units="cal/mol">11455.100000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 OH:1</reactants>
- <products>CH3:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0228 -->
- <reaction id="0228" reversible="yes" type="falloff">
- <equation>C2H2 + H (+ M) [=] C2H3 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.710000E+07</A>
- <b>1.266</b>
- <E units="cal/mol">2709.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>6.346000E+25</A>
- <b>-4.664</b>
- <E units="cal/mol">3780.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.788 -10200 1e-30 </falloff>
- </rateCoeff>
- <reactants>C2H2:1.0 H:1</reactants>
- <products>C2H3:1.0</products>
- </reaction>
-
- <!-- reaction 0229 -->
- <reaction id="0229" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] C2H2 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.080000E+04</A>
- <b>1.28</b>
- <E units="cal/mol">3322.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.750000E+03</A>
- <b>1.33</b>
- <E units="cal/mol">3216.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.210000E+04</A>
- <b>1.27</b>
- <E units="cal/mol">3311.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.150000E+04</A>
- <b>1.19</b>
- <E units="cal/mol">3367.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.130000E+05</A>
- <b>1.0</b>
- <E units="cal/mol">3695.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.310000E+08</A>
- <b>0.12</b>
- <E units="cal/mol">5872.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.190000E+06</A>
- <b>0.82</b>
- <E units="cal/mol">5617.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.060000E+14</A>
- <b>-1.45</b>
- <E units="cal/mol">12230.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>C2H2:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0230 -->
- <reaction id="0230" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] C2H2 + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.760000E-02</A>
- <b>2.75</b>
- <E units="cal/mol">-796.400000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.160000E-02</A>
- <b>2.73</b>
- <E units="cal/mol">-768.300000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.550000E-02</A>
- <b>2.73</b>
- <E units="cal/mol">-658.500000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.600000E-02</A>
- <b>2.76</b>
- <E units="cal/mol">-492.800000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.750000E-03</A>
- <b>3.07</b>
- <E units="cal/mol">-601.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.480000E-03</A>
- <b>3.07</b>
- <E units="cal/mol">85.700000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.470000E+05</A>
- <b>0.0</b>
- <E units="cal/mol">955.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.020000E-02</A>
- <b>2.94</b>
- <E units="cal/mol">1847.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>C2H2:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0231 -->
- <reaction id="0231" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CH2CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.660000E-01</A>
- <b>2.41</b>
- <E units="cal/mol">6061.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.910000E-01</A>
- <b>2.41</b>
- <E units="cal/mol">6078.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.430000E-01</A>
- <b>2.4</b>
- <E units="cal/mol">6112.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.060000E+00</A>
- <b>2.39</b>
- <E units="cal/mol">6180.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.090000E+00</A>
- <b>2.38</b>
- <E units="cal/mol">6179.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.390000E+00</A>
- <b>2.36</b>
- <E units="cal/mol">6074.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.490000E+03</A>
- <b>1.42</b>
- <E units="cal/mol">8480.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.660000E+07</A>
- <b>0.36</b>
- <E units="cal/mol">12010.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0232 -->
- <reaction id="0232" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CH2CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.820000E-04</A>
- <b>3.12</b>
- <E units="cal/mol">1331.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.070000E-04</A>
- <b>3.11</b>
- <E units="cal/mol">1383.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.710000E-04</A>
- <b>3.08</b>
- <E units="cal/mol">1496.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.260000E-04</A>
- <b>3.01</b>
- <E units="cal/mol">1777.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.370000E-03</A>
- <b>2.9</b>
- <E units="cal/mol">2225.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.190000E-04</A>
- <b>2.93</b>
- <E units="cal/mol">2052.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.190000E-07</A>
- <b>4.21</b>
- <E units="cal/mol">2043.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.300000E-06</A>
- <b>3.97</b>
- <E units="cal/mol">3414.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0233 -->
- <reaction id="0233" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CH2O + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.490000E+33</A>
- <b>-7.6</b>
- <E units="cal/mol">12640.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.430000E+33</A>
- <b>-7.6</b>
- <E units="cal/mol">12610.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.950000E+33</A>
- <b>-7.57</b>
- <E units="cal/mol">12490.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.730000E+32</A>
- <b>-7.32</b>
- <E units="cal/mol">11820.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.430000E+33</A>
- <b>-7.47</b>
- <E units="cal/mol">12460.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.180000E+32</A>
- <b>-7.2</b>
- <E units="cal/mol">13430.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.190000E+17</A>
- <b>-2.57</b>
- <E units="cal/mol">5578.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.730000E+30</A>
- <b>-6.28</b>
- <E units="cal/mol">16000.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2O:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0234 -->
- <reaction id="0234" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CH2O + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.540000E+12</A>
- <b>-1.28</b>
- <E units="cal/mol">515.300000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.590000E+12</A>
- <b>-1.28</b>
- <E units="cal/mol">513.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.810000E+12</A>
- <b>-1.29</b>
- <E units="cal/mol">520.600000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.080000E+12</A>
- <b>-1.31</b>
- <E units="cal/mol">645.700000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.450000E+12</A>
- <b>-1.36</b>
- <E units="cal/mol">1066.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.560000E+12</A>
- <b>-1.18</b>
- <E units="cal/mol">1429.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.030000E+66</A>
- <b>-19.23</b>
- <E units="cal/mol">14760.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.210000E+07</A>
- <b>0.19</b>
- <E units="cal/mol">830.600000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2O:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0235 -->
- <reaction id="0235" reversible="no" duplicate="yes" type="plog">
- <equation>C2H3 + O2 =] CH2O + H + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.820000E+33</A>
- <b>-7.6</b>
- <E units="cal/mol">12640.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.660000E+33</A>
- <b>-7.6</b>
- <E units="cal/mol">12610.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.550000E+33</A>
- <b>-7.57</b>
- <E units="cal/mol">12490.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.360000E+32</A>
- <b>-7.32</b>
- <E units="cal/mol">11820.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.350000E+33</A>
- <b>-7.47</b>
- <E units="cal/mol">12460.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.210000E+33</A>
- <b>-7.2</b>
- <E units="cal/mol">13430.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.430000E+17</A>
- <b>-2.57</b>
- <E units="cal/mol">5578.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.360000E+30</A>
- <b>-6.28</b>
- <E units="cal/mol">16000.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2O:1.0 H:1 CO:1</products>
- </reaction>
-
- <!-- reaction 0236 -->
- <reaction id="0236" reversible="no" duplicate="yes" type="plog">
- <equation>C2H3 + O2 =] CH2O + H + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.060000E+13</A>
- <b>-1.28</b>
- <E units="cal/mol">515.300000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.070000E+13</A>
- <b>-1.28</b>
- <E units="cal/mol">513.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.130000E+13</A>
- <b>-1.29</b>
- <E units="cal/mol">520.600000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.420000E+13</A>
- <b>-1.31</b>
- <E units="cal/mol">645.700000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.200000E+13</A>
- <b>-1.36</b>
- <E units="cal/mol">1066.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.980000E+12</A>
- <b>-1.18</b>
- <E units="cal/mol">1429.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.390000E+66</A>
- <b>-19.23</b>
- <E units="cal/mol">14760.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.810000E+07</A>
- <b>0.19</b>
- <E units="cal/mol">830.600000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CH2O:1.0 H:1 CO:1</products>
- </reaction>
-
- <!-- reaction 0237 -->
- <reaction id="0237" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CO + CH3O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.190000E+15</A>
- <b>-2.66</b>
- <E units="cal/mol">3201.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.060000E+11</A>
- <b>-1.32</b>
- <E units="cal/mol">885.800000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.340000E+11</A>
- <b>-1.33</b>
- <E units="cal/mol">900.600000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.030000E+08</A>
- <b>-0.33</b>
- <E units="cal/mol">-747.800000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.890000E+09</A>
- <b>-3.0</b>
- <E units="cal/mol">-8995.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.930000E+21</A>
- <b>-5.63</b>
- <E units="cal/mol">1.800000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.100000E+15</A>
- <b>-2.22</b>
- <E units="cal/mol">5178.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.790000E+29</A>
- <b>-6.45</b>
- <E units="cal/mol">16810.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CO:1.0 CH3O:1</products>
- </reaction>
-
- <!-- reaction 0238 -->
- <reaction id="0238" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CO + CH3O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.290000E+06</A>
- <b>0.18</b>
- <E units="cal/mol">-1717.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.990000E+08</A>
- <b>-2.93</b>
- <E units="cal/mol">-9564.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.910000E+08</A>
- <b>-2.93</b>
- <E units="cal/mol">-10120.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.770000E+18</A>
- <b>-3.54</b>
- <E units="cal/mol">4772.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.990000E+12</A>
- <b>-1.62</b>
- <E units="cal/mol">1849.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.330000E+13</A>
- <b>-1.96</b>
- <E units="cal/mol">3324.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.020000E+69</A>
- <b>-20.69</b>
- <E units="cal/mol">15860.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.100000E+06</A>
- <b>0.31</b>
- <E units="cal/mol">1024.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CO:1.0 CH3O:1</products>
- </reaction>
-
- <!-- reaction 0239 -->
- <reaction id="0239" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CO2 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.370000E+32</A>
- <b>-7.76</b>
- <E units="cal/mol">12630.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.730000E+32</A>
- <b>-7.72</b>
- <E units="cal/mol">12520.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.470000E+31</A>
- <b>-7.55</b>
- <E units="cal/mol">12140.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.250000E+28</A>
- <b>-6.7</b>
- <E units="cal/mol">10440.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.630000E+32</A>
- <b>-7.75</b>
- <E units="cal/mol">12830.000000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.090000E+32</A>
- <b>-7.53</b>
- <E units="cal/mol">14050.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.840000E+15</A>
- <b>-2.44</b>
- <E units="cal/mol">5408.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.210000E+29</A>
- <b>-6.32</b>
- <E units="cal/mol">16190.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CO2:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0240 -->
- <reaction id="0240" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + O2 [=] CO2 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.270000E+10</A>
- <b>-1.16</b>
- <E units="cal/mol">406.300000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.240000E+10</A>
- <b>-1.16</b>
- <E units="cal/mol">401.400000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.120000E+10</A>
- <b>-1.16</b>
- <E units="cal/mol">397.000000</E>
- <P units="atm">0.316</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.320000E+10</A>
- <b>-1.14</b>
- <E units="cal/mol">446.700000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.450000E+11</A>
- <b>-1.26</b>
- <E units="cal/mol">987.700000</E>
- <P units="atm">3.16</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.020000E+10</A>
- <b>-1.11</b>
- <E units="cal/mol">1409.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.400000E+67</A>
- <b>-20.11</b>
- <E units="cal/mol">15430.000000</E>
- <P units="atm">31.6</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.210000E+05</A>
- <b>0.25</b>
- <E units="cal/mol">855.300000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 O2:1</reactants>
- <products>CO2:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0241 -->
- <reaction id="0241" reversible="yes">
- <equation>C2H3 + H [=] C2H2 + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.700000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 H:1</reactants>
- <products>C2H2:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0242 -->
- <reaction id="0242" reversible="yes">
- <equation>C2H3 + OH [=] C2H2 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.011000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 OH:1</reactants>
- <products>C2H2:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0243 -->
- <reaction id="0243" reversible="yes">
- <equation>C2H3 + CH3 [=] CH4 + C2H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.920000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 CH3:1</reactants>
- <products>CH4:1.0 C2H2:1</products>
- </reaction>
-
- <!-- reaction 0244 -->
- <reaction id="0244" reversible="yes">
- <equation>C2H3 + C2H3 [=] C2H2 + C2H4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.600000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:2.0</reactants>
- <products>C2H2:1.0 C2H4:1</products>
- </reaction>
-
- <!-- reaction 0245 -->
- <reaction id="0245" reversible="yes">
- <equation>C2H2 + O [=] CH2 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.395000E+05</A>
- <b>1.28</b>
- <E units="cal/mol">2472.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 O:1</reactants>
- <products>CH2:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0246 -->
- <reaction id="0246" reversible="yes">
- <equation>C2H2 + O [=] HCCO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.958000E+06</A>
- <b>1.28</b>
- <E units="cal/mol">2472.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 O:1</reactants>
- <products>HCCO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0247 -->
- <reaction id="0247" reversible="yes">
- <equation>C2H2 + HO2 [=] CH2CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.030000E+06</A>
- <b>0.0</b>
- <E units="cal/mol">7949.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 HO2:1</reactants>
- <products>CH2CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0248 -->
- <reaction id="0248" reversible="yes">
- <equation>C2H2 + HCO [=] C2H3 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+04</A>
- <b>2.0</b>
- <E units="cal/mol">6000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 HCO:1</reactants>
- <products>C2H3:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0249 -->
- <reaction id="0249" reversible="yes" type="plog">
- <equation>C2H2 + OH [=] CH2CO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.578000E+00</A>
- <b>2.56</b>
- <E units="cal/mol">-844.500000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.518000E+01</A>
- <b>2.28</b>
- <E units="cal/mol">-292.100000</E>
- <P units="atm">0.025</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.017000E+02</A>
- <b>1.92</b>
- <E units="cal/mol">598.100000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.528000E+03</A>
- <b>1.55</b>
- <E units="cal/mol">2106.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.101000E+03</A>
- <b>1.65</b>
- <E units="cal/mol">3400.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.457000E+01</A>
- <b>2.45</b>
- <E units="cal/mol">4477.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 OH:1</reactants>
- <products>CH2CO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0250 -->
- <reaction id="0250" reversible="yes" type="plog">
- <equation>C2H2 + OH [=] CH3 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.757000E+02</A>
- <b>1.68</b>
- <E units="cal/mol">-329.800000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.372000E+03</A>
- <b>1.4</b>
- <E units="cal/mol">226.500000</E>
- <P units="atm">0.025</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.648000E+04</A>
- <b>1.05</b>
- <E units="cal/mol">1115.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.277000E+06</A>
- <b>0.73</b>
- <E units="cal/mol">2579.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.312000E+05</A>
- <b>0.92</b>
- <E units="cal/mol">3736.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.250000E+02</A>
- <b>1.77</b>
- <E units="cal/mol">4697.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 OH:1</reactants>
- <products>CH3:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0251 -->
- <reaction id="0251" reversible="yes" type="falloff">
- <equation>CH3CO (+ M) [=] CH3 + CO (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.070000E+12</A>
- <b>0.63</b>
- <E units="cal/mol">16900.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>5.650000E+15</A>
- <b>-0.97</b>
- <E units="cal/mol">14600.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.629 8.73e+09 5.52 7.6e+07 </falloff>
- </rateCoeff>
- <reactants>CH3CO:1.0</reactants>
- <products>CH3:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0252 -->
- <reaction id="0252" reversible="yes" type="falloff">
- <equation>CH3CO (+ M) [=] CH2CO + H (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.413000E+07</A>
- <b>1.917</b>
- <E units="cal/mol">44987.200000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.516000E+48</A>
- <b>-10.27</b>
- <E units="cal/mol">55390.000000</E>
- </Arrhenius>
- <falloff type="Troe">0.6009 8.103e+09 667.7 5e+09 </falloff>
- </rateCoeff>
- <reactants>CH3CO:1.0</reactants>
- <products>CH2CO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0253 -->
- <reaction id="0253" reversible="yes">
- <equation>CH3CO + H [=] CH2CO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CO:1.0 H:1</reactants>
- <products>CH2CO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0254 -->
- <reaction id="0254" reversible="yes">
- <equation>CH3CO + O [=] CH2CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CO:1.0 O:1</reactants>
- <products>CH2CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0255 -->
- <reaction id="0255" reversible="yes">
- <equation>CH3CO + CH3 [=] CH2CO + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CO:1.0 CH3:1</reactants>
- <products>CH2CO:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0256 -->
- <reaction id="0256" reversible="yes" type="falloff">
- <equation>CH2 + CO (+ M) [=] CH2CO (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.100000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>2.690000E+27</A>
- <b>-5.11</b>
- <E units="cal/mol">7095.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.5907 275 1226 5185 </falloff>
- </rateCoeff>
- <reactants>CH2:1.0 CO:1</reactants>
- <products>CH2CO:1.0</products>
- </reaction>
-
- <!-- reaction 0257 -->
- <reaction id="0257" reversible="yes">
- <equation>CH2CO + H [=] HCCO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.401000E+12</A>
- <b>-0.171</b>
- <E units="cal/mol">8783.200000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 H:1</reactants>
- <products>HCCO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0258 -->
- <reaction id="0258" reversible="yes">
- <equation>CH2CO + O [=] HCCO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">8000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 O:1</reactants>
- <products>HCCO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0259 -->
- <reaction id="0259" reversible="yes">
- <equation>CH2CO + OH [=] HCCO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">2000.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 OH:1</reactants>
- <products>HCCO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0260 -->
- <reaction id="0260" reversible="yes">
- <equation>CH2CO + H [=] CH3 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.704000E+10</A>
- <b>-0.171</b>
- <E units="cal/mol">4183.200000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 H:1</reactants>
- <products>CH3:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0261 -->
- <reaction id="0261" reversible="yes">
- <equation>CH + CH2O [=] H + CH2CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.460000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">-515.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 CH2O:1</reactants>
- <products>H:1.0 CH2CO:1</products>
- </reaction>
-
- <!-- reaction 0262 -->
- <reaction id="0262" reversible="yes">
- <equation>CH2CO + O [=] CH2 + CO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.750000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">1350.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 O:1</reactants>
- <products>CH2:1.0 CO2:1</products>
- </reaction>
-
- <!-- reaction 0263 -->
- <reaction id="0263" reversible="yes">
- <equation>CH2CO + OH [=] CH2OH + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">-1010.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 OH:1</reactants>
- <products>CH2OH:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0264 -->
- <reaction id="0264" reversible="yes">
- <equation>CH2CO + CH3 [=] C2H5 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.769000E+01</A>
- <b>2.312</b>
- <E units="cal/mol">9468.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH2CO:1.0 CH3:1</reactants>
- <products>C2H5:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0265 -->
- <reaction id="0265" reversible="no">
- <equation>HCCO + OH =] H2 + CO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCCO:1.0 OH:1</reactants>
- <products>H2:1.0 CO:2</products>
- </reaction>
-
- <!-- reaction 0266 -->
- <reaction id="0266" reversible="no">
- <equation>HCCO + O =] H + CO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCCO:1.0 O:1</reactants>
- <products>H:1.0 CO:2</products>
- </reaction>
-
- <!-- reaction 0267 -->
- <reaction id="0267" reversible="yes" type="threeBody">
- <equation>CH + CO + M [=] HCCO + M</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.570000E+16</A>
- <b>-1.9</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 CO:1</reactants>
- <products>HCCO:1.0</products>
- </reaction>
-
- <!-- reaction 0268 -->
- <reaction id="0268" reversible="no">
- <equation>HCCO + O2 =] OH + CO + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.910000E+08</A>
- <b>-0.02</b>
- <E units="cal/mol">1020.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCCO:1.0 O2:1</reactants>
- <products>OH:1.0 CO:2</products>
- </reaction>
-
- <!-- reaction 0269 -->
- <reaction id="0269" reversible="no">
- <equation>HCCO + O2 =] CO2 + CO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.780000E+09</A>
- <b>-0.142</b>
- <E units="cal/mol">1150.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>HCCO:1.0 O2:1</reactants>
- <products>CO2:1.0 CO:1 H:1</products>
- </reaction>
-
- <!-- reaction 0270 -->
- <reaction id="0270" reversible="yes">
- <equation>CH + HCCO [=] CO + C2H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH:1.0 HCCO:1</reactants>
- <products>CO:1.0 C2H2:1</products>
- </reaction>
-
- <!-- reaction 0271 -->
- <reaction id="0271" reversible="yes">
- <equation>CH3O + HCO [=] CH3OH + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3O:1.0 HCO:1</reactants>
- <products>CH3OH:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0272 -->
- <reaction id="0272" reversible="yes">
- <equation>IC3H7 + H [=] C2H5 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC3H7:1.0 H:1</reactants>
- <products>C2H5:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0273 -->
- <reaction id="0273" reversible="yes">
- <equation>IC3H7 + OH [=] C3H6 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.410000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>IC3H7:1.0 OH:1</reactants>
- <products>C3H6:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0274 -->
- <reaction id="0274" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + CH3 [=] C3H5-A + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.120000E+26</A>
- <b>-4.95</b>
- <E units="cal/mol">8000.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.860000E+27</A>
- <b>-5.03</b>
- <E units="cal/mol">11300.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.300000E+26</A>
- <b>-4.57</b>
- <E units="cal/mol">14400.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.320000E+27</A>
- <b>-4.54</b>
- <E units="cal/mol">19300.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.160000E+25</A>
- <b>-4.03</b>
- <E units="cal/mol">23800.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 CH3:1</reactants>
- <products>C3H5-A:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0275 -->
- <reaction id="0275" reversible="yes" duplicate="yes" type="plog">
- <equation>C2H3 + CH3 [=] C3H5-A + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.730000E+12</A>
- <b>-0.77</b>
- <E units="cal/mol">1195.900000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.060000E+10</A>
- <b>-0.074</b>
- <E units="cal/mol">1428.700000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.480000E+07</A>
- <b>0.6</b>
- <E units="cal/mol">1421.600000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.100000E+03</A>
- <b>1.71</b>
- <E units="cal/mol">1056.900000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.370000E-04</A>
- <b>3.91</b>
- <E units="cal/mol">-353.550000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 CH3:1</reactants>
- <products>C3H5-A:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0276 -->
- <reaction id="0276" reversible="yes" type="plog">
- <equation>C3H6 [=] C2H3 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.880000E+78</A>
- <b>-18.7</b>
- <E units="cal/mol">130000.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.730000E+76</A>
- <b>-17.9</b>
- <E units="cal/mol">132000.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.800000E+75</A>
- <b>-17.2</b>
- <E units="cal/mol">134000.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.120000E+71</A>
- <b>-15.8</b>
- <E units="cal/mol">136000.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.150000E+64</A>
- <b>-13.4</b>
- <E units="cal/mol">135000.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0</reactants>
- <products>C2H3:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0277 -->
- <reaction id="0277" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 [=] C3H5-A + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>9.160000E+74</A>
- <b>-17.6</b>
- <E units="cal/mol">120000.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.730000E+70</A>
- <b>-16.0</b>
- <E units="cal/mol">120000.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.080000E+71</A>
- <b>-15.9</b>
- <E units="cal/mol">124860.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.400000E+65</A>
- <b>-14.2</b>
- <E units="cal/mol">125000.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.050000E+56</A>
- <b>-11.5</b>
- <E units="cal/mol">122000.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0</reactants>
- <products>C3H5-A:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0278 -->
- <reaction id="0278" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 [=] C3H5-A + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.980000E+54</A>
- <b>-12.3</b>
- <E units="cal/mol">101200.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.370000E+43</A>
- <b>-8.87</b>
- <E units="cal/mol">96365.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.280000E+42</A>
- <b>-8.51</b>
- <E units="cal/mol">98004.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.730000E+35</A>
- <b>-6.26</b>
- <E units="cal/mol">95644.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.340000E+28</A>
- <b>-4.06</b>
- <E units="cal/mol">93114.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0</reactants>
- <products>C3H5-A:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0279 -->
- <reaction id="0279" reversible="yes">
- <equation>C3H6 + H [=] C3H5-A + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.644000E+02</A>
- <b>2.455</b>
- <E units="cal/mol">4361.200000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>C3H5-A:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0280 -->
- <reaction id="0280" reversible="yes">
- <equation>C3H6 + O2 [=] C3H5-A + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.960000E+16</A>
- <b>-1.67</b>
- <E units="cal/mol">46192.100000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 O2:1</reactants>
- <products>C3H5-A:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0281 -->
- <reaction id="0281" reversible="yes">
- <equation>C3H6 + O [=] C3H5-A + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.050000E+08</A>
- <b>0.7</b>
- <E units="cal/mol">5884.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 O:1</reactants>
- <products>C3H5-A:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0282 -->
- <reaction id="0282" reversible="yes">
- <equation>C3H6 + OH [=] C3H5-A + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.430000E+02</A>
- <b>2.072</b>
- <E units="cal/mol">1050.800000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 OH:1</reactants>
- <products>C3H5-A:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0283 -->
- <reaction id="0283" reversible="yes">
- <equation>C3H6 + HO2 [=] C3H5-A + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.070000E-05</A>
- <b>4.403</b>
- <E units="cal/mol">13547.200000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 HO2:1</reactants>
- <products>C3H5-A:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0284 -->
- <reaction id="0284" reversible="yes">
- <equation>C3H6 + CH3 [=] C3H5-A + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.210000E-03</A>
- <b>3.5</b>
- <E units="cal/mol">5675.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 CH3:1</reactants>
- <products>C3H5-A:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0285 -->
- <reaction id="0285" reversible="yes">
- <equation>C3H6 + CH3O [=] C3H5-A + CH3OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.400000E+07</A>
- <b>0.0</b>
- <E units="cal/mol">2600.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 CH3O:1</reactants>
- <products>C3H5-A:1.0 CH3OH:1</products>
- </reaction>
-
- <!-- reaction 0286 -->
- <reaction id="0286" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 + H [=] C2H4 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.540000E+06</A>
- <b>1.35</b>
- <E units="cal/mol">2542.000000</E>
- <P units="atm">0.0013</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.880000E+07</A>
- <b>0.87</b>
- <E units="cal/mol">3599.600000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.670000E+09</A>
- <b>0.47</b>
- <E units="cal/mol">5431.100000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.250000E+19</A>
- <b>-2.6</b>
- <E units="cal/mol">12898.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.320000E+20</A>
- <b>-2.42</b>
- <E units="cal/mol">16500.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>C2H4:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0287 -->
- <reaction id="0287" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 + H [=] C2H4 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E-13</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- <P units="atm">0.0013</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.000000E-13</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.000000E-13</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.240000E+02</A>
- <b>2.52</b>
- <E units="cal/mol">3679.100000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.510000E+00</A>
- <b>2.91</b>
- <E units="cal/mol">3980.900000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>C2H4:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0288 -->
- <reaction id="0288" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 + H [=] IC3H7</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.350000E+41</A>
- <b>-10.68</b>
- <E units="cal/mol">8196.400000</E>
- <P units="atm">0.0013</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.110000E+54</A>
- <b>-14.23</b>
- <E units="cal/mol">15147.000000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.260000E+58</A>
- <b>-14.94</b>
- <E units="cal/mol">20161.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.300000E+53</A>
- <b>-13.12</b>
- <E units="cal/mol">20667.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.110000E+47</A>
- <b>-10.8</b>
- <E units="cal/mol">20202.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>IC3H7:1.0</products>
- </reaction>
-
- <!-- reaction 0289 -->
- <reaction id="0289" reversible="yes" duplicate="yes" type="plog">
- <equation>C3H6 + H [=] IC3H7</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.170000E+127</A>
- <b>-32.58</b>
- <E units="cal/mol">136140.000000</E>
- <P units="atm">0.0013</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.250000E+26</A>
- <b>-5.84</b>
- <E units="cal/mol">4241.900000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.060000E+27</A>
- <b>-5.63</b>
- <E units="cal/mol">5613.400000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.110000E+23</A>
- <b>-4.44</b>
- <E units="cal/mol">5182.300000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.730000E+20</A>
- <b>-3.26</b>
- <E units="cal/mol">4597.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 H:1</reactants>
- <products>IC3H7:1.0</products>
- </reaction>
-
- <!-- reaction 0290 -->
- <reaction id="0290" reversible="yes" type="plog">
- <equation>C3H6 + HO2 [=] IC3H7 + O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.020000E+04</A>
- <b>1.16</b>
- <E units="cal/mol">10273.000000</E>
- <P units="atm">0.013</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.310000E+17</A>
- <b>-2.58</b>
- <E units="cal/mol">19078.000000</E>
- <P units="atm">0.9869</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.140000E+25</A>
- <b>-4.92</b>
- <E units="cal/mol">26212.000000</E>
- <P units="atm">9.87</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.870000E+19</A>
- <b>-3.09</b>
- <E units="cal/mol">26586.000000</E>
- <P units="atm">98.69</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H6:1.0 HO2:1</reactants>
- <products>IC3H7:1.0 O2:1</products>
- </reaction>
-
- <!-- reaction 0291 -->
- <reaction id="0291" reversible="yes">
- <equation>C3H5-A + C2H5 [=] C2H4 + C3H6</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.000000E+08</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5-A:1.0 C2H5:1</reactants>
- <products>C2H4:1.0 C3H6:1</products>
- </reaction>
-
- <!-- reaction 0292 -->
- <reaction id="0292" reversible="yes">
- <equation>C3H5-A + HCO [=] C3H6 + CO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.000000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5-A:1.0 HCO:1</reactants>
- <products>C3H6:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0293 -->
- <reaction id="0293" reversible="yes" type="plog">
- <equation>C3H5-A + O2 [=] CH3CO + CH2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.190000E+12</A>
- <b>-1.01</b>
- <E units="cal/mol">20128.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.140000E+12</A>
- <b>-1.21</b>
- <E units="cal/mol">21046.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C3H5-A:1.0 O2:1</reactants>
- <products>CH3CO:1.0 CH2O:1</products>
- </reaction>
-
- <!-- reaction 0294 -->
- <reaction id="0294" reversible="yes" type="plog">
- <equation>C2H3 + CH2O [=] C2H4 + HCO</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.110000E+04</A>
- <b>1.09</b>
- <E units="cal/mol">1807.200000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.470000E+04</A>
- <b>0.993</b>
- <E units="cal/mol">1994.900000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.470000E+05</A>
- <b>0.704</b>
- <E units="cal/mol">2596.200000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.420000E+07</A>
- <b>0.209</b>
- <E units="cal/mol">3934.200000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.450000E+10</A>
- <b>-0.726</b>
- <E units="cal/mol">6944.300000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.310000E+11</A>
- <b>-0.866</b>
- <E units="cal/mol">10965.700000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.650000E-02</A>
- <b>3.17</b>
- <E units="cal/mol">9399.800000</E>
- <P units="atm">1000.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H3:1.0 CH2O:1</reactants>
- <products>C2H4:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0295 -->
- <reaction id="0295" reversible="yes" type="plog">
- <equation>C2H2 + CH3 [=] C3H5-A</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.200000E+50</A>
- <b>-13.32</b>
- <E units="cal/mol">33200.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.680000E+50</A>
- <b>-12.82</b>
- <E units="cal/mol">35730.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.640000E+49</A>
- <b>-12.46</b>
- <E units="cal/mol">36127.000000</E>
- <P units="atm">2.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.040000E+48</A>
- <b>-11.89</b>
- <E units="cal/mol">36476.000000</E>
- <P units="atm">5.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.400000E+46</A>
- <b>-11.4</b>
- <E units="cal/mol">36700.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.800000E+41</A>
- <b>-9.63</b>
- <E units="cal/mol">37600.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H2:1.0 CH3:1</reactants>
- <products>C3H5-A:1.0</products>
- </reaction>
-
- <!-- reaction 0296 -->
- <reaction id="0296" reversible="yes" type="falloff">
- <equation>C3H5-A + CH3 (+ M) [=] C4H8-1 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.000000E+11</A>
- <b>-0.32</b>
- <E units="cal/mol">-262.300000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>3.910000E+54</A>
- <b>-12.81</b>
- <E units="cal/mol">6250.000000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.104 1606 60000 6118.4 </falloff>
- </rateCoeff>
- <reactants>C3H5-A:1.0 CH3:1</reactants>
- <products>C4H8-1:1.0</products>
- </reaction>
-
- <!-- reaction 0297 -->
- <reaction id="0297" reversible="yes" type="falloff">
- <equation>C2H5 + C2H3 (+ M) [=] C4H8-1 (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.550000E+50</A>
- <b>-11.79</b>
- <E units="cal/mol">8984.500000</E>
- </Arrhenius>
- <efficiencies default="1.0">CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0</efficiencies>
- <falloff type="Troe">0.198 2277.9 60000 5723.2 </falloff>
- </rateCoeff>
- <reactants>C2H5:1.0 C2H3:1</reactants>
- <products>C4H8-1:1.0</products>
- </reaction>
-
- <!-- reaction 0298 -->
- <reaction id="0298" reversible="yes" duplicate="yes" type="plog">
- <equation>C4H8-1 + H [=] C2H4 + C2H5</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.550000E+03</A>
- <b>1.93</b>
- <E units="cal/mol">5564.000000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.560000E+03</A>
- <b>1.83</b>
- <E units="cal/mol">5802.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.210000E+06</A>
- <b>1.18</b>
- <E units="cal/mol">7472.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>9.470000E+13</A>
- <b>-1.03</b>
- <E units="cal/mol">13413.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.500000E+25</A>
- <b>-4.24</b>
- <E units="cal/mol">23618.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.020000E+29</A>
- <b>-5.22</b>
- <E units="cal/mol">31754.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C4H8-1:1.0 H:1</reactants>
- <products>C2H4:1.0 C2H5:1</products>
- </reaction>
-
- <!-- reaction 0299 -->
- <reaction id="0299" reversible="yes" duplicate="yes" type="plog">
- <equation>C4H8-1 + H [=] C2H4 + C2H5</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.450000E+04</A>
- <b>1.81</b>
- <E units="cal/mol">2263.000000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.060000E+04</A>
- <b>1.71</b>
- <E units="cal/mol">2522.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.180000E+07</A>
- <b>1.1</b>
- <E units="cal/mol">4077.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.020000E+12</A>
- <b>-0.49</b>
- <E units="cal/mol">8452.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.580000E+18</A>
- <b>-2.14</b>
- <E units="cal/mol">14245.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.290000E+18</A>
- <b>-1.87</b>
- <E units="cal/mol">17243.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C4H8-1:1.0 H:1</reactants>
- <products>C2H4:1.0 C2H5:1</products>
- </reaction>
-
- <!-- reaction 0300 -->
- <reaction id="0300" reversible="yes" duplicate="yes" type="plog">
- <equation>C4H8-1 + H [=] C3H6 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.830000E+06</A>
- <b>1.17</b>
- <E units="cal/mol">1442.000000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.390000E+07</A>
- <b>1.0</b>
- <E units="cal/mol">1895.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.700000E+10</A>
- <b>0.14</b>
- <E units="cal/mol">4127.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.570000E+16</A>
- <b>-1.54</b>
- <E units="cal/mol">9061.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.570000E+20</A>
- <b>-2.66</b>
- <E units="cal/mol">14140.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.320000E+17</A>
- <b>-1.46</b>
- <E units="cal/mol">15383.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C4H8-1:1.0 H:1</reactants>
- <products>C3H6:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0301 -->
- <reaction id="0301" reversible="yes" duplicate="yes" type="plog">
- <equation>C4H8-1 + H [=] C3H6 + CH3</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.800000E+03</A>
- <b>1.76</b>
- <E units="cal/mol">5900.000000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.460000E+03</A>
- <b>1.68</b>
- <E units="cal/mol">6100.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.020000E+05</A>
- <b>1.1</b>
- <E units="cal/mol">7574.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.210000E+13</A>
- <b>-0.99</b>
- <E units="cal/mol">13175.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>7.140000E+24</A>
- <b>-4.23</b>
- <E units="cal/mol">23319.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.000000E+30</A>
- <b>-5.49</b>
- <E units="cal/mol">31922.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C4H8-1:1.0 H:1</reactants>
- <products>C3H6:1.0 CH3:1</products>
- </reaction>
-
- <!-- reaction 0302 -->
- <reaction id="0302" reversible="no">
- <equation>C4H8-1 + O =] CH2CO + C2H5 + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.050000E+03</A>
- <b>1.88</b>
- <E units="cal/mol">183.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C4H8-1:1.0 O:1</reactants>
- <products>CH2CO:1.0 C2H5:1 H:1</products>
- </reaction>
-
- <!-- reaction 0303 -->
- <reaction id="0303" reversible="yes">
- <equation>C2H5 + O [=] CH3CHO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.100000E+11</A>
- <b>0.0</b>
- <E units="cal/mol">0.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5:1.0 O:1</reactants>
- <products>CH3CHO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0304 -->
- <reaction id="0304" reversible="yes" type="plog">
- <equation>C2H5 + O2 [=] CH3CHO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>4.908000E-09</A>
- <b>4.76</b>
- <E units="cal/mol">254.300000</E>
- <P units="atm">0.04</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.803000E-05</A>
- <b>3.57</b>
- <E units="cal/mol">2643.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.265000E-01</A>
- <b>2.41</b>
- <E units="cal/mol">5285.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5:1.0 O2:1</reactants>
- <products>CH3CHO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0305 -->
- <reaction id="0305" reversible="yes" type="falloff">
- <equation>CH3CHO (+ M) [=] CH3 + HCO (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.450000E+22</A>
- <b>-1.74</b>
- <E units="cal/mol">86355.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.030000E+56</A>
- <b>-11.3</b>
- <E units="cal/mol">95912.500000</E>
- </Arrhenius>
- <falloff type="Troe">0.00249 718.1 6.089 3780 </falloff>
- </rateCoeff>
- <reactants>CH3CHO:1.0</reactants>
- <products>CH3:1.0 HCO:1</products>
- </reaction>
-
- <!-- reaction 0306 -->
- <reaction id="0306" reversible="yes" type="falloff">
- <equation>CH3CHO (+ M) [=] CH4 + CO (+ M)</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.720000E+21</A>
- <b>-1.74</b>
- <E units="cal/mol">86355.000000</E>
- </Arrhenius>
- <Arrhenius name="k0">
- <A>1.144000E+55</A>
- <b>-11.3</b>
- <E units="cal/mol">95912.500000</E>
- </Arrhenius>
- <falloff type="Troe">0.00249 718.1 6.089 3780 </falloff>
- </rateCoeff>
- <reactants>CH3CHO:1.0</reactants>
- <products>CH4:1.0 CO:1</products>
- </reaction>
-
- <!-- reaction 0307 -->
- <reaction id="0307" reversible="yes">
- <equation>CH3CHO + H [=] CH3CO + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>6.550000E+01</A>
- <b>2.58</b>
- <E units="cal/mol">1220.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 H:1</reactants>
- <products>CH3CO:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0308 -->
- <reaction id="0308" reversible="yes">
- <equation>CH3CHO + O [=] CH3CO + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.940000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">1868.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 O:1</reactants>
- <products>CH3CO:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0309 -->
- <reaction id="0309" reversible="yes">
- <equation>CH3CHO + OH [=] CH3CO + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.370000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">-619.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 OH:1</reactants>
- <products>CH3CO:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0310 -->
- <reaction id="0310" reversible="yes">
- <equation>CH3CHO + O2 [=] CH3CO + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.010000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">39150.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 O2:1</reactants>
- <products>CH3CO:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0311 -->
- <reaction id="0311" reversible="yes">
- <equation>CH3CHO + CH3 [=] CH3CO + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.080000E-07</A>
- <b>4.58</b>
- <E units="cal/mol">1966.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 CH3:1</reactants>
- <products>CH3CO:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0312 -->
- <reaction id="0312" reversible="yes">
- <equation>CH3CHO + HO2 [=] CH3CO + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.010000E+09</A>
- <b>0.0</b>
- <E units="cal/mol">11920.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>CH3CHO:1.0 HO2:1</reactants>
- <products>CH3CO:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0313 -->
- <reaction id="0313" reversible="yes" type="plog">
- <equation>C2H4 + OH [=] CH3CHO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>2.370000E-10</A>
- <b>5.3</b>
- <E units="cal/mol">-2050.600000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.730000E-08</A>
- <b>4.57</b>
- <E units="cal/mol">-618.000000</E>
- <P units="atm">0.025</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.030000E-04</A>
- <b>3.54</b>
- <E units="cal/mol">1881.700000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.380000E-05</A>
- <b>3.91</b>
- <E units="cal/mol">1722.700000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.250000E+05</A>
- <b>1.01</b>
- <E units="cal/mol">10507.300000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.800000E+06</A>
- <b>0.81</b>
- <E units="cal/mol">13867.300000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H4:1.0 OH:1</reactants>
- <products>CH3CHO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0314 -->
- <reaction id="0314" reversible="yes" type="plog">
- <equation>C2H5OH [=] C2H4 + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>3.410000E+59</A>
- <b>-14.2</b>
- <E units="cal/mol">83672.600000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.620000E+57</A>
- <b>-13.3</b>
- <E units="cal/mol">85262.200000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.650000E+52</A>
- <b>-11.5</b>
- <E units="cal/mol">84745.600000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.230000E+43</A>
- <b>-8.9</b>
- <E units="cal/mol">81506.700000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.590000E+32</A>
- <b>-5.6</b>
- <E units="cal/mol">76062.400000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.840000E+20</A>
- <b>-2.06</b>
- <E units="cal/mol">69465.500000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0</reactants>
- <products>C2H4:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0315 -->
- <reaction id="0315" reversible="yes" type="plog">
- <equation>C2H5OH [=] C2H5 + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.100000E+46</A>
- <b>-11.3</b>
- <E units="cal/mol">111053.400000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.860000E+56</A>
- <b>-13.5</b>
- <E units="cal/mol">107238.400000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.650000E+63</A>
- <b>-15.0</b>
- <E units="cal/mol">109622.800000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>4.460000E+65</A>
- <b>-14.9</b>
- <E units="cal/mol">112345.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>2.790000E+61</A>
- <b>-13.4</b>
- <E units="cal/mol">113080.200000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>6.170000E+51</A>
- <b>-10.3</b>
- <E units="cal/mol">109940.700000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0</reactants>
- <products>C2H5:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0316 -->
- <reaction id="0316" reversible="yes">
- <equation>C2H5OH + O2 [=] SC2H4OH + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.500000E+10</A>
- <b>0.0</b>
- <E units="cal/mol">50150.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 O2:1</reactants>
- <products>SC2H4OH:1.0 HO2:1</products>
- </reaction>
-
- <!-- reaction 0317 -->
- <reaction id="0317" reversible="yes">
- <equation>C2H5OH + H [=] SC2H4OH + H2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>8.790000E+00</A>
- <b>2.68</b>
- <E units="cal/mol">2910.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 H:1</reactants>
- <products>SC2H4OH:1.0 H2:1</products>
- </reaction>
-
- <!-- reaction 0318 -->
- <reaction id="0318" reversible="yes">
- <equation>C2H5OH + OH [=] SC2H4OH + H2O</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.520000E+01</A>
- <b>2.49</b>
- <E units="cal/mol">-1474.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 OH:1</reactants>
- <products>SC2H4OH:1.0 H2O:1</products>
- </reaction>
-
- <!-- reaction 0319 -->
- <reaction id="0319" reversible="yes">
- <equation>C2H5OH + HO2 [=] SC2H4OH + H2O2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>7.000000E-08</A>
- <b>5.26</b>
- <E units="cal/mol">7475.100000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 HO2:1</reactants>
- <products>SC2H4OH:1.0 H2O2:1</products>
- </reaction>
-
- <!-- reaction 0320 -->
- <reaction id="0320" reversible="yes">
- <equation>C2H5OH + O [=] SC2H4OH + OH</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.450000E+02</A>
- <b>2.47</b>
- <E units="cal/mol">876.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 O:1</reactants>
- <products>SC2H4OH:1.0 OH:1</products>
- </reaction>
-
- <!-- reaction 0321 -->
- <reaction id="0321" reversible="yes">
- <equation>C2H5OH + CH3 [=] SC2H4OH + CH4</equation>
- <rateCoeff>
- <Arrhenius>
- <A>1.993000E-02</A>
- <b>3.37</b>
- <E units="cal/mol">7634.000000</E>
- </Arrhenius>
- </rateCoeff>
- <reactants>C2H5OH:1.0 CH3:1</reactants>
- <products>SC2H4OH:1.0 CH4:1</products>
- </reaction>
-
- <!-- reaction 0322 -->
- <reaction id="0322" reversible="yes" type="plog">
- <equation>SC2H4OH [=] CH3CHO + H</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.690000E+52</A>
- <b>-13.38</b>
- <E units="cal/mol">45049.000000</E>
- <P units="atm">0.001</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.290000E+56</A>
- <b>-14.12</b>
- <E units="cal/mol">48129.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.580000E+57</A>
- <b>-14.16</b>
- <E units="cal/mol">50743.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.360000E+55</A>
- <b>-13.15</b>
- <E units="cal/mol">51886.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.660000E+48</A>
- <b>-10.64</b>
- <E units="cal/mol">50297.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>8.260000E+44</A>
- <b>-9.59</b>
- <E units="cal/mol">49218.000000</E>
- <P units="atm">20.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.010000E+40</A>
- <b>-8.06</b>
- <E units="cal/mol">47439.000000</E>
- <P units="atm">50.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.100000E+36</A>
- <b>-6.84</b>
- <E units="cal/mol">45899.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>SC2H4OH:1.0</reactants>
- <products>CH3CHO:1.0 H:1</products>
- </reaction>
-
- <!-- reaction 0323 -->
- <reaction id="0323" reversible="yes" type="plog">
- <equation>SC2H4OH + O2 [=] CH3CHO + HO2</equation>
- <rateCoeff>
- <Arrhenius>
- <A>5.260000E+14</A>
- <b>-1.637</b>
- <E units="cal/mol">838.000000</E>
- <P units="atm">0.01</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.260000E+14</A>
- <b>-1.637</b>
- <E units="cal/mol">838.000000</E>
- <P units="atm">0.1</P>
- </Arrhenius>
- <Arrhenius>
- <A>5.280000E+14</A>
- <b>-1.638</b>
- <E units="cal/mol">839.000000</E>
- <P units="atm">1.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>1.540000E+15</A>
- <b>-1.771</b>
- <E units="cal/mol">1120.000000</E>
- <P units="atm">10.0</P>
- </Arrhenius>
- <Arrhenius>
- <A>3.780000E+17</A>
- <b>-2.429</b>
- <E units="cal/mol">3090.000000</E>
- <P units="atm">100.0</P>
- </Arrhenius>
- </rateCoeff>
- <reactants>SC2H4OH:1.0 O2:1</reactants>
- <products>CH3CHO:1.0 HO2:1</products>
- </reaction>
- </reactionData>
- </ctml>
|