! Reduced Model for methyl decanoate
! Mai 2012
!
! A Comparative Study of the Chemical Kinetic Characteristics of Small Methyl Esters in Diffusion Flame Extinction
!
! Pascal Diévart, Sang Hee Won, Jing Gong, Stephen Dooley, and Yiguang Ju
!
! Princeton University, Department of Mechanical and Aerospace Engineering
!
! Accepted for Presentation at the 34th International Symposium on Combustion
! Reduced with Chem-RC (PFA method) Threshold value of 0.40
ELEMENTS
C H N O AR
END
SPECIES
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
CO CO2 CH2O HCO HOCHO
HOCH2O CH3OH CH2OH CH3O CH3O2H
CH3O2 CH4 CH3 CH2 CH2(S)
CH C2H6 C2H5 C2H4 C2H3
C2H2 C2H CH3CHO CH3CO CH2CHO
CH2CO HCCO SC2H4OH C2H3O1-2 C2H3CHO
C2H3CO C3H8 IC3H7 NC3H7 C3H6
C3H5-A C3H4-P C3H4-A C3H3 C3H2
C3H5O C3H6OOH1-2 C3H6OOH1-3 NC3H7O2 C3H6O1-3
CH3CHCO C4H8-1 C4H8-2 PC4H9 C4H71-3
C4H6 C5H11-1 C5H10-1 C5H81-3 C5H91-3
C5H91-5 NC3H7COCH2 NC4H9CO C6H13-1 C6H12-1
C7H15-1 C7H14-1 C7H131-7 C7H15O2-1 C7H14OOH1-3
C7H14O1-3 C7H14O1-4 C4H7OOH1-4 C4H7O1-4 MF5J
MF2J MF4D MF4D2J MF4D3J MF3D
MF2D MF2D4D MB4J MB3D C5H7O2
MP3J MP2D MP2D3J MP2D2J MP2DMJ
ME2J MEMJ CH3OCO CH2CHCHCO CH3CHCHO
MD MD10J MD9J MD8J MD7J
MD6J MD5J MD4J MD3J MD2J
MDMJ DAOJ MD2D MD3D MD4D
MD4D3J MD3D2J MDM*O MDMJ*O MO8J
MS7J MS3J MH6J MH2J MH3D5D
C9H19-1 C9H19-4 C9H19-5 C9H16 C8H17-1
C8H17-4 C8H16-1 C8H15 C8H14 NC9H19CO
C3H7CHCO MPMO2 MP2OOH3J MP3OOH2J MPKET3MO
MEMOOH MEMOOH2J MEM*O2J ME2OOHMO2 MEKET2M
PAOJ2*O
! OH* CH*
END
REACTIONS
! H2/O2 mechanism of Burke et al. IJCK (2011)
!
!*********************************************************************************
!======================
!H2-O2 Chain Reactions
!======================
! Hong et al., Proc. COmb. Inst. 33:309-316 (2011)
H+O2<=>O+OH 1.040E+14 0.000 15286.0
! Baulch et al., J. Phys. CHEm. Ref. Data, 21:411 (1992)
O+H2<=>H+OH 3.818E+12 0.000 7948.0
DUPLICATE
O+H2<=>H+OH 8.792E+14 0.000 19170.0
DUPLICATE
! Michael and SutHErland, J. Phys. CHEm. 92:3853 (1988)
H2+OH<=>H2O+H 2.160E+08 1.510 3430.0
! Baulch et al., J. Phys. CHEm. Ref. Data, 21:411 (1992)
OH+OH<=>O+H2O 3.340E+04 2.420 -1930.0
!============================
!H2-O2 Dissociation Reactions
!============================
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2+M<=>H+H+M 4.577E+19 -1.400 104380.0
H2/2.5/ H2O/12/
CO/1.9/ CO2/3.8/
AR/0.0/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2+AR<=>H+H+AR 5.840E+18 -1.100 104380.0
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+O+M<=>O2+M 6.165E+15 -0.500 0.0
H2/2.5/ H2O/12/
CO/1.9/ CO2/3.8/
AR/0.0/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+O+AR<=>O2+AR 1.886E+13 0.000 -1788.0
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
O+H+M<=>OH+M 4.714E+18 -1.000 0.0
H2/2.5/ H2O/12/
AR/0.75/
CO/1.9/ CO2/3.8/
! Srinivasan and Michael, Int. J. CHEm. Kinetic. 38 (2006)
! Rate COnstant is for AR with efficiencies from Michael et al., J. Phys. CHEm. A, 106 (2002)
H2O+M<=>H+OH+M 6.064E+27 -3.322 120790.0
H2/3.0/ H2O/0.0/
N2/2.00/
O2/1.5/
! Efficiencies for CO and CO2 taken from Li et al., Int. J. CHEm. Kinet. 36:566-575 (2004)
CO/1.9/ CO2/3.8/
! Srinivasan and Michael, Int. J. CHEm. Kinetic. 38 (2006)
H2O+H2O<=>H+OH+H2O 1.006E+26 -2.440 120180.0
!=================================
! Formation and COnsumption of HO2
!=================================
! High-pressure limit from Troe, Proc. COmb. Inst. 28:1463-1469 (2000)
! Low-pressure limit from Michael et al., J. Phys. CHEm. A 106:5297-5313
! Centering factors from Fernandes et al., Phys. CHEm. CHEm. Phys. 10:4313-4321 (2008)
!=================================================================================
! MAIN BATH GAS IS N2 (COmment this reaction otHErwise)
!
H+O2(+M)<=>HO2(+M) 4.65084E+12 0.440 0.0
LOW/6.366E+20 -1.720 524.8 /
TROE/0.5 1E-30 1E+30/
H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/
!=================================================================================
! MAIN BATH GAS IS AR OR HE (COmment this reaction otHErwise)
!
!H+O2(+M)<=>HO2(+M) 4.65084E+12 0.440 0.0
! LOW/9.042E+19 -1.500 492.2 /
! TROE/0.5 1E-30 1E+30/
! H2/3.0/ H2O/21/ O2/1.1/ CO/2.7/ CO2/5.4/ HE/1.2/ N2/1.5/
!=================================================================================
! Michael et al., Proc. COmb. Inst. 28:1471 (2000)
!HO2+H<=>H2+O2 3.659E+06 2.090 -1451.0
!Scaled by 0.75
HO2+H<=>H2+O2 2.750E+06 2.090 -1451.0
! Mueller et al., Int. J. CHEm. Kinetic. 31:113 (1999)
HO2+H<=>OH+OH 7.079E+13 0.000 295.0
! Fernandez-Ramos and VARandas, J. Phys. CHEm. A 106:4077-4083 (2002)
!HO2+O<=>O2+OH 4.750E+11 1.000 -723.93
!Scaled by 0.60
HO2+O<=>O2+OH 2.850E+10 1.000 -723.93
! Keyser, J. Phys. CHEm. 92:1193 (1988)
HO2+OH<=>H2O+O2 2.890E+13 0.000 -497.0
!=====================================
!Formation and Consumption of H2O2
!=====================================
! Hippler et al., J. CHEm. Phys. 93:1755 (1990)
HO2+HO2<=>H2O2+O2 4.200E+14 0.000 11982.0
DUPLICATE
HO2+HO2<=>H2O2+O2 1.300E+11 0.000 -1629.3
DUPLICATE
! Troe, COmbust. Flame, 158:594-601 (2011)
! Rate COnstant is for AR
H2O2(+M)<=>OH+OH(+M) 2.000E+12 0.900 48749.0
LOW/ 2.490E+24 -2.300 48749.0/
TROE/0.43 1E-30 1E+30/
H2O/7.5/ CO2/1.6/
N2/1.5/ O2/1.2/
H2O2/7.7/
! Efficiencies for H2 and CO taken from Li et al., Int. J. CHEm. Kinet. 36:566-575 (2004)
H2/3.7/ CO/2.8/
! Tsang and Hampson, J. Phys. CHEm. Ref. Data, 15:1087 (1986)
H2O2+H<=>H2O+OH 2.410E+13 0.000 3970.0
H2O2+H<=>HO2+H2 4.820E+13 0.000 7950.0
H2O2+O<=>OH+HO2 9.550E+06 2.000 3970.0
! Hong et al., J. Phys. CHEm. A 114 (2010) 5718–5727
H2O2+OH<=>HO2+H2O 1.740E+12 0.000 318.0
DUPLICATE
H2O2+OH<=>HO2+H2O 7.590E+13 0.000 7270.0
DUPLICATE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! CARBON MONOXYDE CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CO+O(+M)<=>CO2(+M) 1.800E+10 0.000 2.384E+03
!REV/ 9.874E+15 -0.934 1.300E+05 /
LOW / 1.3500E+24 -2.7880E+00 4.1910E+03 / !Lindemann Fall-off reaction
H2/2/ O2/6/ H2O/6/ AR/.5/ CO/1.5/ CO2/3.5/ CH4/2/ C2H6/3/
CO+O2<=>CO2+O 1.050E+12 0.000 4.254E+04
REV/ 8.035E+15 -0.800 5.123E+04 /
CO+OH<=>CO2+H 1.784E+05 1.890 -1.158E+03
REV/ 4.717E+11 0.699 2.426E+04 /
CO+HO2<=>CO2+OH 1.570E+05 2.180 1.794E+04
REV/ 1.189E+08 1.710 7.991E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMYL RADICAL HCO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HCO+M<=>H+CO+M 4.750E+11 0.660 1.487E+04
REV/ 3.582E+10 1.041 -4.573E+02 /
H2/2/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
HCO+O2<=>CO+HO2 7.580E+12 0.000 4.100E+02
REV/ 1.198E+12 0.309 3.395E+04 /
HCO+H<=>CO+H2 7.340E+13 0.000 0.000E+00
REV/ 2.212E+12 0.656 8.823E+04 /
HCO+O<=>CO+OH 3.020E+13 0.000 0.000E+00
REV/ 4.725E+11 0.638 8.682E+04 /
HCO+O<=>CO2+H 3.000E+13 0.000 0.000E+00
REV/ 1.241E+18 -0.553 1.122E+05 /
HCO+OH<=>CO+H2O 1.020E+14 0.000 0.000E+00
REV/ 3.259E+13 0.551 1.031E+05 /
HCO+CH3<=>CH4+CO 2.650E+13 0.000 0.000E+00
REV/ 7.286E+14 0.211 8.977E+04 /
HCO+HO2<=>CH2O+O2 2.499E+14 -0.061 1.392E+04
REV/ 8.070E+15 0.000 5.342E+04 /
HCO+HO2<=>CO2+H+OH 3.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2O+CO<=>HCO+HCO 9.186E+13 0.370 7.304E+04
REV/ 1.800E+13 0.000 0.000E+00 /
HCO+HCO<=>H2+CO+CO 3.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMALDEHYDE CH2O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HCO+H(+M)<=>CH2O(+M) 1.090E+12 0.480 -2.600E+02
!REV/ 7.377E+13 0.469 8.811E+04 /
LOW / 1.3500E+24 -2.5700E+00 1.4250E+03 /
TROE / 7.8240E-01 2.7100E+02 2.7550E+03 6.5700E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CO+H2(+M)<=>CH2O(+M) 4.300E+07 1.500 7.960E+04
!REV/ 9.656E+10 0.833 7.974E+04 /
LOW / 5.0700E+27 -3.4200E+00 8.4348E+04 /
TROE / 9.3200E-01 1.9700E+02 1.5400E+03 1.0300E+04 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2O+OH<=>HCO+H2O 7.820E+07 1.630 -1.055E+03
REV/ 4.896E+06 1.811 2.903E+04 /
CH2O+H<=>HCO+H2 5.740E+07 1.900 2.740E+03
REV/ 3.390E+05 2.187 1.793E+04 /
CH2O+O<=>HCO+OH 6.260E+09 1.150 2.260E+03
REV/ 1.919E+07 1.418 1.604E+04 /
CH2O+CH3<=>HCO+CH4 3.830E+01 3.360 4.312E+03
REV/ 2.063E+02 3.201 2.104E+04 /
CH2O+HO2<=>HCO+H2O2 7.100E-03 4.517 6.580E+03
REV/ 2.426E-02 4.108 5.769E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHOXY RADICAL CH3O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3O(+M)<=>CH2O+H(+M) 6.800E+13 0.000 2.617E+04
!REV/ 1.049E+12 0.388 3.878E+03 /
LOW / 1.8670E+25 -3.0000E+00 2.4307E+04 /
TROE / 9.0000E-01 2.5000E+03 1.3000E+03 1.0000E+99 / !Troe Fall-off reaction
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH3O+O2<=>CH2O+HO2 4.380E-19 9.500 -5.501E+03
REV/ 1.416E-20 9.816 2.108E+04 /
CH2O+CH3O<=>CH3OH+HCO 6.620E+11 0.000 2.294E+03
REV/ 8.393E+10 0.074 1.771E+04 /
CH4+CH3O<=>CH3+CH3OH 6.119E+02 2.867 8.248E+03
REV/ 1.440E+01 3.100 6.935E+03 /
CH3O+CH3<=>CH2O+CH4 1.200E+13 0.000 0.000E+00
REV/ 6.749E+13 0.218 8.281E+04 /
CH3O+H<=>CH2O+H2 2.000E+13 0.000 0.000E+00
REV/ 1.233E+11 0.664 8.127E+04 /
CH3O+HO2<=>CH2O+H2O2 3.010E+11 0.000 0.000E+00
REV/ 1.074E+12 -0.031 6.527E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HYDROXYMETHYL RADICAL CH2OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2O+H(+M)<=>CH2OH(+M) 5.400E+11 0.454 3.600E+03
!REV/ 8.653E+12 -0.038 3.241E+04 /
LOW / 1.2700E+32 -4.8200E+00 6.5300E+03 /
TROE / 7.1870E-01 1.0300E+02 1.2910E+03 4.1600E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2OH+O2<=>CH2O+HO2 1.510E+15 -1.000 0.000E+00
REV/ 1.975E+14 -0.580 2.006E+04 /
DUP
CH2OH+O2<=>CH2O+HO2 2.410E+14 0.000 5.017E+03
REV/ 3.152E+13 0.420 2.508E+04 /
DUP
CH2OH+H<=>CH2O+H2 6.000E+12 0.000 0.000E+00
REV/ 1.497E+11 0.768 7.475E+04 /
CH2OH+HO2<=>CH2O+H2O2 1.200E+13 0.000 0.000E+00
REV/ 1.732E+14 0.073 5.875E+04 /
CH2OH+HCO<=>CH2O+CH2O 1.800E+14 0.000 0.000E+00
REV/ 7.602E+14 0.481 5.956E+04 /
CH2OH+CH3O<=>CH2O+CH3OH 2.400E+13 0.000 0.000E+00
REV/ 1.285E+13 0.555 7.498E+04 /
OH+CH2OH<=>H2O+CH2O 2.400E+13 0.000 0.000E+00
REV/ 6.347E+12 0.662 8.964E+04 /
O+CH2OH<=>OH+CH2O 4.200E+13 0.000 0.000E+00
REV/ 5.438E+11 0.749 7.334E+04 /
CH2O+CH3OH<=>CH2OH+CH2OH 6.498E+12 0.659 6.846E+04
REV/ 3.000E+12 0.000 0.000E+00 /
CH2OH+HO2<=>HOCH2O+OH 1.000E+13 0.000 0.000E+00
REV/ 8.169E+13 -0.024 3.347E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHANOL CH3OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3OH(+M)<=>CH3+OH(+M) 1.900E+16 0.000 9.173E+04
!REV/ 1.025E+11 0.779 -7.520E+02 /
LOW / 2.9500E+44 -7.3500E+00 9.5460E+04 /
TROE / 4.1400E-01 2.7900E+02 5.4590E+03 1.0000E+10 / !Troe Fall-off reaction
CH3OH(+M)<=>CH2OH+H(+M) 2.690E+16 -0.080 9.894E+04
!REV/ 7.749E+14 -0.247 1.668E+03 /
LOW / 2.3400E+40 -6.3300E+00 1.0310E+05 /
TROE / 7.7300E-01 6.9300E+02 5.3330E+03 1.0000E+10 / !Troe Fall-off reaction
CH3OH+H<=>CH3O+H2 3.600E+12 0.000 6.095E+03
REV/ 1.677E+11 0.212 5.868E+03 /
CH3OH+H<=>CH2OH+H2 1.204E+06 2.400 2.583E+03
REV/ 1.386E+04 2.509 8.871E+03 /
CH3OH+O<=>CH2OH+OH 3.880E+05 2.500 3.080E+03
REV/ 2.319E+03 2.590 7.956E+03 /
CH3OH+OH<=>CH3O+H2O 5.130E+05 2.130 2.450E+03
REV/ 2.534E+05 2.237 1.712E+04 /
CH3OH+OH<=>CH2OH+H2O 1.440E+06 2.000 -8.390E+02
REV/ 1.758E+05 2.003 2.034E+04 /
CH3OH+O2<=>CH2OH+HO2 2.050E+13 0.000 4.490E+04
REV/ 1.238E+12 -0.239 -3.501E+03 /
CH3OH+HO2<=>CH2OH+H2O2 1.080E+04 2.550 1.053E+04
REV/ 7.195E+04 1.963 8.190E+02 /
CH3OH+CH3<=>CH2OH+CH4 3.190E+01 3.170 7.172E+03
REV/ 3.351E+02 2.833 1.500E+04 /
CH3O+CH3OH<=>CH2OH+CH3OH 3.000E+11 0.000 4.074E+03
REV/ 7.416E+10 -0.104 1.059E+04 /
CH3OH+CH2O<=>CH3O+CH3O 7.981E+12 0.452 8.149E+04
REV/ 6.030E+13 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHANE CH4 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+H(+M)<=>CH4(+M) 1.270E+16 -0.600 3.830E+02
!REV/ 4.631E+18 -0.770 1.055E+05 /
LOW / 1.9816E+33 -4.7600E+00 2.4440E+03 /
TROE / 7.8300E-01 7.4000E+01 2.9400E+03 6.9600E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH4+H<=>CH3+H2 6.140E+05 2.500 9.587E+03
REV/ 6.730E+02 2.946 8.047E+03 /
CH4+OH<=>CH3+H2O 5.830E+04 2.600 2.190E+03
REV/ 6.776E+02 2.940 1.554E+04 /
CH4+O<=>CH3+OH 1.020E+09 1.500 8.600E+03
REV/ 5.804E+05 1.927 5.648E+03 /
CH4+HO2<=>CH3+H2O2 1.130E+01 3.740 2.101E+04
REV/ 7.166E+00 3.491 3.468E+03 /
CH4+CH2<=>CH3+CH3 2.460E+06 2.000 8.270E+03
REV/ 1.736E+06 1.868 1.298E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYL RADICAL CH3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+OH<=>CH2O+H2 8.000E+09 0.500 -1.755E+03
REV/ 1.066E+12 0.322 6.821E+04 /
CH3+OH<=>CH2(S)+H2O 4.508E+17 -1.340 1.417E+03
REV/ 1.654E+16 -0.855 1.039E+03 /
CH3+OH<=>CH3O+H 6.943E+07 1.343 1.120E+04
REV/ 1.500E+12 0.500 -1.100E+02 /
CH3+OH<=>CH2OH+H 3.090E+07 1.596 4.506E+03
REV/ 1.650E+11 0.650 -2.840E+02 /
CH3+OH<=>CH2+H2O 5.600E+07 1.600 5.420E+03
REV/ 9.224E+05 2.072 1.406E+04 /
CH3+HO2<=>CH3O+OH 1.000E+12 0.269 -6.875E+02
REV/ 6.190E+12 0.147 2.455E+04 /
CH3+HO2<=>CH4+O2 1.160E+05 2.230 -3.022E+03
REV/ 2.018E+07 2.132 5.321E+04 /
CH3+O<=>CH2O+H 5.540E+13 0.050 -1.360E+02
REV/ 3.830E+15 -0.147 6.841E+04 /
CH3+O2<=>CH3O+O 7.546E+12 0.000 2.832E+04
REV/ 4.718E+14 -0.451 2.880E+02 /
CH3+O2<=>CH2O+OH 2.641E+00 3.283 8.105E+03
REV/ 5.285E-01 3.477 5.992E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPEROXY RADICAL CH3O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+O2(+M)<=>CH3O2(+M) 7.812E+09 0.900 0.000E+00
!REV/ 5.655E+15 -0.313 3.333E+04 /
LOW / 6.8500E+24 -3.0000E+00 0.0000E+00 /
TROE / 6.0000E-01 1.0000E+03 7.0000E+01 1.7000E+03 / !Troe Fall-off reaction
CH3O2+CH2O<=>CH3O2H+HCO 1.990E+12 0.000 1.166E+04
REV/ 1.323E+14 -0.853 9.259E+03 /
CH4+CH3O2<=>CH3+CH3O2H 1.810E+11 0.000 1.848E+04
REV/ 2.233E+12 -0.694 -6.550E+02 /
CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+12 0.000 1.371E+04
REV/ 2.346E+14 -1.031 2.404E+03 /
CH3O2+CH3<=>CH3O+CH3O 5.080E+12 0.000 -1.411E+03
REV/ 1.967E+12 0.176 2.807E+04 /
CH3O2+HO2<=>CH3O2H+O2 2.470E+11 0.000 -1.570E+03
REV/ 5.302E+14 -0.792 3.552E+04 /
CH3O2+CH3O2<=>CH2O+CH3OH+O2 3.110E+14 -1.610 -1.051E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3O2+CH3O2<=>O2+CH3O+CH3O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3O2+H<=>CH3O+OH 9.600E+13 0.000 0.000E+00
REV/ 1.720E+09 1.019 4.078E+04 /
CH3O2+O<=>CH3O+O2 3.600E+13 0.000 0.000E+00
REV/ 2.229E+11 0.628 5.752E+04 /
CH3O2+OH<=>CH3OH+O2 6.000E+13 0.000 0.000E+00
REV/ 1.536E+13 0.434 5.916E+04 /
CH3O2H<=>CH3O+OH 6.310E+14 0.000 4.230E+04
REV/ 2.514E+06 1.883 -2.875E+03 /
H2+CH3O2<=>H+CH3O2H 1.500E+14 0.000 2.603E+04
REV/ 1.688E+18 -1.140 8.434E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLIDENE RADICALS CH2(S)/CH2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2(S)<=>CH2 1.000E+13 0.000 0.000E+00
REV/ 4.488E+12 -0.013 9.020E+03 /
CH2(S)+CH4<=>CH3+CH3 1.600E+13 0.000 -5.700E+02
REV/ 5.067E+12 -0.145 1.316E+04 /
CH2(S)+O2<=>CO+OH+H 7.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2(S)+H2<=>CH3+H 7.000E+13 0.000 0.000E+00
REV/ 2.022E+16 -0.591 1.527E+04 /
CH2(S)+H<=>CH2+H 3.000E+13 0.000 0.000E+00
REV/ 1.346E+13 -0.013 9.020E+03 /
CH2(S)+H<=>CH+H2 3.000E+13 0.000 0.000E+00
REV/ 6.948E+13 -0.253 1.248E+04 /
CH2(S)+O<=>CO+H+H 3.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2(S)+OH<=>CH2O+H 3.000E+13 0.000 0.000E+00
REV/ 1.154E+18 -0.770 8.523E+04 /
CH2(S)+CO2<=>CH2O+CO 3.000E+12 0.000 0.000E+00
REV/ 4.366E+10 0.421 5.981E+04 /
CH2+H(+M)<=>CH3(+M) 2.500E+16 -0.800 0.000E+00
!REV/ 6.432E+18 -1.103 1.098E+05 /
LOW / 3.2000E+27 -3.1400E+00 1.2300E+03 /
TROE / 6.8000E-01 7.8000E+01 1.9950E+03 5.5900E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2+O2<=>CH2O+O 2.400E+12 0.000 1.500E+03
REV/ 5.955E+14 -0.365 6.098E+04 /
CH2+O2<=>CO2+H+H 5.800E+12 0.000 1.500E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+O2<=>CO+OH+H 5.000E+12 0.000 1.500E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+O<=>CO+H+H 5.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
CH2+H<=>CH+H2 1.000E+18 -1.560 0.000E+00
REV/ 5.160E+18 -1.800 3.460E+03 /
DUP
CH2+H<=>CH+H2 2.700E+11 0.670 2.570E+04
REV/ 1.897E+11 0.670 2.873E+04 /
DUP
CH2+OH<=>CH+H2O 1.130E+07 2.000 3.000E+03
REV/ 6.183E+08 1.655 2.135E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLIDINE RADICAL CH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH+O2<=>HCO+O 3.300E+13 0.000 0.000E+00
REV/ 9.371E+12 0.161 7.121E+04 /
CH+O<=>CO+H 5.700E+13 0.000 0.000E+00
REV/ 2.774E+15 0.000 1.760E+05 /
CH+OH<=>HCO+H 3.000E+13 0.000 0.000E+00
REV/ 5.069E+14 0.000 8.811E+04 /
CH+H2O<=>H+CH2O 1.713E+13 0.000 -7.550E+02
REV/ 8.372E+14 0.000 5.752E+04 /
CH+CO2<=>HCO+CO 1.700E+12 0.000 6.850E+02
REV/ 2.565E+11 0.000 6.646E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHANE C2H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+CH3(+M)<=>C2H6(+M) 9.214E+16 -1.170 6.358E+02
!REV/ 1.904E+25 -2.604 9.168E+04 /
LOW / 1.1350E+36 -5.2460E+00 1.7050E+03 /
TROE / 4.0500E-01 1.1200E+03 6.9600E+01 1.0000E+10 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H5+H(+M)<=>C2H6(+M) 5.210E+17 -0.990 1.580E+03
!REV/ 2.254E+21 -1.396 1.029E+05 /
LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 /
TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H6+H<=>C2H5+H2 1.150E+08 1.900 7.530E+03
REV/ 1.062E+04 2.582 9.760E+03 /
C2H6+O<=>C2H5+OH 3.550E+06 2.400 5.830E+03
REV/ 1.702E+02 3.063 6.648E+03 /
C2H6+OH<=>C2H5+H2O 1.480E+07 1.900 9.500E+02
REV/ 1.450E+04 2.476 1.807E+04 /
C2H6+O2<=>C2H5+HO2 6.030E+13 0.000 5.187E+04
REV/ 2.921E+10 0.334 -5.930E+02 /
C2H6+CH3<=>C2H5+CH4 5.480E-01 4.000 8.280E+03
REV/ 4.618E-02 4.236 1.205E+04 /
C2H6+HO2<=>C2H5+H2O2 6.920E+01 3.610 1.692E+04
REV/ 3.699E+00 3.597 3.151E+03 /
C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+01 3.640 1.710E+04
REV/ 2.017E+01 3.182 1.734E+03 /
C2H6+CH3O<=>C2H5+CH3OH 2.410E+11 0.000 7.090E+03
REV/ 4.779E+08 0.469 9.547E+03 /
C2H6+CH<=>C2H5+CH2 1.100E+14 0.000 -2.600E+02
REV/ 1.969E+09 0.921 -1.490E+03 /
CH2(S)+C2H6<=>CH3+C2H5 1.200E+14 0.000 0.000E+00
REV/ 3.203E+12 0.091 1.750E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYL RADICAL C2H5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H4+H(+M)<=>C2H5(+M) 1.081E+12 0.454 1.822E+03
!REV/ 1.946E+12 0.334 3.731E+04 /
LOW / 1.2000E+42 -7.6200E+00 6.9700E+03 /
TROE / 9.7500E-01 2.1000E+02 9.8400E+02 4.3740E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H5+C2H3<=>C2H4+C2H4 6.859E+11 0.110 -4.300E+03
REV/ 4.820E+14 0.000 7.153E+04 /
CH3+C2H5<=>CH4+C2H4 1.180E+04 2.450 -2.921E+03
REV/ 2.390E+06 2.400 6.669E+04 /
C2H5+H<=>CH3+CH3 9.690E+13 0.000 2.200E+02
REV/ 2.029E+09 1.028 1.051E+04 /
C2H5+H<=>C2H4+H2 2.000E+12 0.000 0.000E+00
REV/ 4.440E+11 0.396 6.807E+04 /
C2H5+O<=>CH3CHO+H 1.100E+14 0.000 0.000E+00
REV/ 1.033E+17 -0.500 7.742E+04 /
C2H5+O2<=>C2H4+HO2 3.780E+14 -1.010 4.749E+03
REV/ 4.401E+14 -0.962 1.813E+04 /
DUP
C2H5+O2<=>C2H4+HO2 4.000E-01 3.880 1.362E+04
REV/ 4.656E-01 3.928 2.700E+04 /
DUP
C2H5+O2<=>CH3CHO+OH 8.265E+02 2.410 5.285E+03
REV/ 2.247E+03 2.301 6.597E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIRANE C2H4O1-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3O1-2<=>CH3CO 8.500E+14 0.000 1.400E+04
REV/ 1.002E+14 0.041 4.871E+04 /
C2H3O1-2<=>CH2CHO 1.000E+14 0.000 1.400E+04
REV/ 1.245E+15 -0.375 4.401E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETALDEHYDE CH3CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3CHO<=>CH3+HCO 7.687E+20 -1.342 8.695E+04
REV/ 1.750E+13 0.000 0.000E+00 /
CH3CHO+H<=>CH3CO+H2 2.370E+13 0.000 3.642E+03
REV/ 1.639E+10 0.633 1.760E+04 /
CH3CHO+O<=>CH3CO+OH 5.940E+12 0.000 1.868E+03
REV/ 2.133E+09 0.614 1.441E+04 /
CH3CHO+OH<=>CH3CO+H2O 2.0000E+06 1.8000E+00 1.3000E+03
REV / 1.35400E+06 1.79000E+00 3.28500E+04 /
CH3CHO+O2<=>CH3CO+HO2 3.010E+13 0.000 3.915E+04
REV/ 1.092E+11 0.285 -1.588E+03 /
CH3CHO+CH3<=>CH3CO+CH4 7.080E-04 4.580 1.966E+03
REV/ 4.468E-04 4.767 1.746E+04 /
CH3CHO+HO2<=>CH3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 1.205E+12 -0.062 9.877E+03 /
CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+12 0.000 1.192E+04
REV/ 2.344E+13 -0.507 8.282E+03 /
CH3CHO+OH<=>CH3+HOCHO 3.0000E+15 -1.0800E+00 0.0000E+00
REV / 5.35000E+19 -1.68000E+00 1.19800E+05 /
CH3CHO+OH<=>CH2CHO+H2O 1.720E+05 2.400 8.150E+02
REV/ 1.332E+05 2.511 2.495E+04 /
CH3CO(+M)<=>CH3+CO(+M) 3.000E+12 0.000 1.672E+04
!REV/ 2.976E+06 1.365 4.049E+03 /
LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / !Lindemann Fall-off reaction
CH3CO+H<=>CH2CO+H2 2.000E+13 0.000 0.000E+00
REV/ 1.037E+13 0.201 6.056E+04 /
CH3CO+O<=>CH2CO+OH 2.000E+13 0.000 0.000E+00
REV/ 5.381E+12 0.182 5.914E+04 /
CH3CO+CH3<=>CH2CO+CH4 5.000E+13 0.000 0.000E+00
REV/ 2.364E+16 -0.245 6.210E+04 /
CH2CHO<=>CH2CO+H 4.071E+15 -0.342 5.060E+04
REV/ 5.000E+13 0.000 1.230E+04 /
CH2CHO+O2<=>CH2O+CO+OH 8.950E+13 -0.600 1.012E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! KETENE CH2CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 0.000 0.000E+00
!REV/ 2.724E+20 -1.743 7.948E+04 /
LOW / 2.6900E+33 -5.1100E+00 7.0950E+03 /
TROE / 5.9070E-01 2.7500E+02 1.2260E+03 5.1850E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
CH2CO+H<=>CH3+CO 1.100E+13 0.000 3.400E+03
REV/ 2.400E+12 0.000 4.020E+04 /
CH2CO+H<=>HCCO+H2 2.000E+14 0.000 8.000E+03
REV/ 1.434E+11 0.470 4.520E+03 /
CH2CO+O<=>CH2+CO2 1.750E+12 0.000 1.350E+03
REV/ 2.854E+09 0.809 4.944E+04 /
CH2CO+O<=>HCCO+OH 1.000E+13 0.000 8.000E+03
REV/ 3.723E+09 0.452 3.108E+03 /
CH2CO+OH<=>HCCO+H2O 1.000E+13 0.000 2.000E+03
REV/ 7.604E+10 0.365 1.341E+04 /
CH2CO+OH<=>CH2OH+CO 2.000E+12 0.000 -1.010E+03
REV/ 8.170E+09 0.494 2.453E+04 /
CH2(S)+CH2CO<=>C2H4+CO 1.600E+14 0.000 0.000E+00
REV/ 3.750E+14 0.217 1.034E+05 /
CH+CH2O<=>H+CH2CO 9.460E+13 0.000 -5.150E+02
REV/ 1.623E+15 0.000 6.906E+04 /
CH+HCCO<=>CO+C2H2 5.000E+13 0.000 0.000E+00
REV/ 1.721E+17 0.000 1.646E+05 /
HCCO+OH<=>H2+CO+CO 1.000E+14 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
H+HCCO<=>CH2(S)+CO 1.100E+13 0.000 0.000E+00
REV/ 4.061E+07 1.561 1.854E+04 /
HCCO+O<=>H+CO+CO 8.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
HCCO+O2<=>OH+CO+CO 4.200E+10 0.000 8.500E+02
REV/ 0.000E+00 0.000 0.000E+00 /
HCCO+M<=>CH+CO+M 6.500E+15 0.000 5.882E+04
REV/ 1.391E+11 1.033 -1.372E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYLENE C2H4 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3+H(+M)<=>C2H4(+M) 6.080E+12 0.270 2.800E+02
!REV/ 7.693E+15 0.040 1.116E+05 /
LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 /
TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H4(+M)<=>C2H2+H2(+M) 8.000E+12 0.440 8.877E+04
!REV/ 6.183E+09 0.923 4.669E+04 /
LOW / 7.0000E+50 -9.3100E+00 9.9860E+04 /
TROE / 7.3450E-01 1.8000E+02 1.0350E+03 5.4170E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H4+H<=>C2H3+H2 5.070E+07 1.930 1.295E+04
REV/ 1.602E+04 2.436 5.190E+03 /
C2H4+O<=>CH3+HCO 8.564E+06 1.880 1.830E+02
REV/ 3.297E+02 2.602 2.614E+04 /
C2H4+O<=>CH2CHO+H 4.986E+06 1.880 1.830E+02
REV/ 1.541E+09 1.201 1.878E+04 /
C2H4+OH<=>C2H3+H2O 1.800E+06 2.000 2.500E+03
REV/ 6.029E+03 2.400 9.632E+03 /
C2H4+CH3<=>C2H3+CH4 6.620E+00 3.700 9.500E+03
REV/ 1.908E+00 3.760 3.280E+03 /
C2H4+O2<=>C2H3+HO2 4.000E+13 0.000 5.820E+04
REV/ 6.626E+10 0.158 -4.249E+03 /
C2H4+CH3O<=>C2H3+CH3OH 1.200E+11 0.000 6.750E+03
REV/ 8.138E+08 0.293 -7.830E+02 /
C2H4+CH3O2<=>C2H3+CH3O2H 2.230E+12 0.000 1.719E+04
REV/ 7.929E+12 -0.634 -8.167E+03 /
CH+CH4<=>C2H4+H 6.000E+13 0.000 0.000E+00
REV/ 3.573E+14 0.000 5.548E+04 /
CH2(S)+CH3<=>C2H4+H 2.000E+13 0.000 0.000E+00
REV/ 6.128E+19 -1.223 7.305E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! VINYL RADICAL C2H3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H2+H(+M)<=>C2H3(+M) 3.1100E+11 5.8000E-01 2.5890E+03
LOW / 2.25400E+40 -7.26900E+00 6.57696E+03 /
TROE / 1.00000E+00 1.00000E-15 6.75000E+02 1.00000E+15 /
H2/ 2.000/ H2O/ 5.000/ CO/ 2.000/ CO2/ 3.000/
C2H3+O2<=>C2H2+HO2 1.337E+06 1.610 -384.0 ! GRI MECH 3.0
C2H3+O2<=>CH2O+HCO 4.580E+16 -1.390 1015.0 ! GRI MECH 3.0
C2H3+O2<=>CH2CHO+O 1.000E+11 0.290 11.0 ! WANG ET AL. EASTERN ESTATES MEETING
CH3+C2H3<=>CH4+C2H2 3.920E+11 0.000 0.000E+00
REV/ 3.497E+14 -0.193 7.078E+04 /
C2H3+H<=>C2H2+H2 9.640E+13 0.000 0.000E+00
REV/ 9.427E+13 0.253 6.924E+04 /
C2H3+OH<=>C2H2+H2O 3.011E+13 0.000 0.000E+00
REV/ 3.122E+14 0.147 8.413E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACETYLENE C2H2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H+H(+M)<=>C2H2(+M) 1.000E+17 0.000 0.000E+00
!REV/ 3.157E+20 -0.539 1.329E+05 /
LOW / 3.7500E+33 -4.8000E+00 1.9000E+03 /
TROE / 6.4600E-01 1.3200E+02 1.3150E+03 5.5660E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C2H2+O2<=>HCCO+OH 2.0000E+08 1.5000E+00 3.0100E+04
REV / 2.23200E+05 1.50000E+00 2.54000E+04 /
O+C2H2<=>C2H+OH 4.600E+19 -1.400 2.895E+04
REV/ 3.023E+15 -0.604 -1.782E+03 /
C2H2+O<=>CH2+CO 6.1200E+06 2.0000E+00 1.9000E+03
REV / 1.15200E+06 2.00000E+00 5.25700E+04 /
C2H2+O<=>HCCO+H 1.4300E+07 2.0000E+00 1.9000E+03
REV / 2.02100E+05 2.00000E+00 1.33100E+04 /
C2H2+OH<=>C2H+H2O 3.370E+07 2.000 1.400E+04
REV/ 4.524E+04 2.709 -4.280E+02 /
C2H2+OH<=>CH2CO+H 2.1900E-04 4.5000E+00 -1.0000E+03
REV / 2.16100E-03 4.50000E+00 1.96700E+04 /
C2H2+OH<=>CH3+CO 4.830E-04 4.000 -2.000E+03
REV/ 3.495E-06 4.638 5.212E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHANOL C2H5OH REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
SC2H4OH+M<=>CH3CHO+H+M 1.000E+14 0.000 2.500E+04
REV/ 2.742E+12 0.462 -4.700E+02 /
SC2H4OH+O2<=>CH3CHO+HO2 3.810E+06 2.000 1.641E+03
REV/ 2.190E+05 2.390 2.504E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ACROLEINE/PROPENAL C2H3CO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3CHO<=>C2H3+HCO 2.003E+24 -2.135 1.034E+05
REV/ 1.810E+13 0.000 0.000E+00 /
C2H3CHO+H<=>C2H3CO+H2 1.340E+13 0.000 3.300E+03
REV/ 3.311E+10 0.613 2.268E+04 /
C2H3CHO+O<=>C2H3CO+OH 5.940E+12 0.000 1.868E+03
REV/ 7.618E+09 0.594 1.984E+04 /
C2H3CHO+OH<=>C2H3CO+H2O 9.240E+06 1.500 -9.620E+02
REV/ 2.420E+05 2.007 3.331E+04 /
C2H3CHO+O2<=>C2H3CO+HO2 1.005E+13 0.000 4.070E+04
REV/ 1.302E+11 0.265 5.391E+03 /
C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 4.303E+12 -0.082 1.530E+04 /
C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+06 1.780 5.911E+03
REV/ 5.878E+06 1.947 2.683E+04 /
C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+12 0.000 8.440E+03
REV/ 1.000E+13 0.000 2.800E+04 /
C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+12 0.000 3.300E+03
REV/ 5.304E+10 0.401 2.291E+04 /
C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+12 0.000 1.192E+04
REV/ 8.371E+13 -0.527 1.371E+04 /
C2H3CO<=>C2H3+CO 1.370E+21 -2.179 3.941E+04
REV/ 1.510E+11 0.000 4.810E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! FORMIC ACID HOCHO REACTION SET
! LI ET AL. , HEALY ET AL.
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
HOCH2O<=>CH2O+OH 2.056E+21 -2.336 25730.0
REV/ 4.500E+15 -1.100 0.0 /
HOCH2O<=>HOCHO+H 1.000E+14 0.000 14900.0
REV/ 1.123E+15 -0.295 11500.0 /
HOCHO<=>CO+H2O 2.450E+12 0.000 60470.0
REV/ 2.255E+03 2.093 52890.0 /
HOCHO<=>CO2+H2 2.950E+09 0.000 48520.0
REV/ 6.772E+05 1.008 51470.0 /
HOCHO<=>HCO+OH 3.471E+22 -1.542 110700.0
REV/ 1.000E+14 0.000 0.0 /
HOCHO+OH<=>H2O+CO2+H 2.620E+06 2.060 916.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+OH<=>H2O+CO+OH 1.850E+07 1.510 -962.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+H<=>H2+CO2+H 4.240E+06 2.100 4868.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+H<=>H2+CO+OH 6.030E+13 -0.350 2988.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+CH3<=>CH4+CO+OH 3.900E-07 5.800 2200.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+HO2<=>H2O2+CO+OH 1.000E+12 0.000 11920.0
REV / 0.000E+00 0.000 0.0 /
HOCHO+O<=>CO+OH+OH 1.770E+18 -1.900 2975.0
REV / 0.000E+00 0.000 0.0 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPANE C3H8 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H8(+M)<=>CH3+C2H5(+M) 1.290E+37 -5.840 9.738E+04
!REV/ 1.179E+27 -3.993 7.323E+03 /
LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 /
TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / !Troe Fall-off reaction
H2/2/ H2O/6/ AR/.7/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
C3H8<=>NC3H7+H 3.750E+17 -0.357 1.012E+05
REV/ 1.000E+14 0.000 0.000E+00 /
C3H8<=>IC3H7+H 2.377E+18 -0.671 9.868E+04
REV/ 1.000E+14 0.000 0.000E+00 /
C3H8+O2<=>IC3H7+HO2 2.000E+13 0.000 4.964E+04
REV/ 1.764E+09 0.599 -1.690E+02 /
C3H8+O2<=>NC3H7+HO2 6.000E+13 0.000 5.229E+04
REV/ 3.354E+10 0.285 -5.900E+01 /
H+C3H8<=>H2+IC3H7 1.300E+06 2.400 4.471E+03
REV/ 2.186E+01 3.347 9.351E+03 /
H+C3H8<=>H2+NC3H7 3.490E+05 2.690 6.450E+03
REV/ 3.720E+01 3.323 8.790E+03 /
C3H8+O<=>IC3H7+OH 5.490E+05 2.500 3.140E+03
REV/ 4.793E+00 3.428 6.608E+03 /
C3H8+O<=>NC3H7+OH 3.710E+06 2.400 5.505E+03
REV/ 2.053E+02 3.014 6.433E+03 /
C3H8+OH<=>NC3H7+H2O 1.054E+10 0.970 1.586E+03
REV/ 1.191E+07 1.497 1.882E+04 /
C3H8+OH<=>IC3H7+H2O 4.670E+07 1.610 -3.500E+01
REV/ 8.327E+03 2.451 1.974E+04 /
C3H8+HO2<=>IC3H7+H2O2 6.320E+01 3.370 1.372E+04
REV/ 6.149E-01 3.622 2.598E+03 /
C3H8+HO2<=>NC3H7+H2O2 4.080E+01 3.590 1.716E+04
REV/ 2.516E+00 3.528 3.500E+03 /
CH3+C3H8<=>CH4+IC3H7 6.400E+04 2.170 7.520E+03
REV/ 9.819E+02 2.671 1.394E+04 /
CH3+C3H8<=>CH4+NC3H7 9.040E-01 3.650 7.154E+03
REV/ 8.791E-02 3.837 1.103E+04 /
IC3H7+C3H8<=>NC3H7+C3H8 3.000E+10 0.000 1.290E+04
REV/ 3.000E+10 0.000 1.290E+04 /
C2H3+C3H8<=>C2H4+IC3H7 1.000E+11 0.000 1.040E+04
REV/ 1.310E+11 0.000 1.780E+04 /
C2H3+C3H8<=>C2H4+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 1.310E+11 0.000 1.780E+04 /
C2H5+C3H8<=>C2H6+IC3H7 1.000E+11 0.000 1.040E+04
REV/ 3.630E+10 0.000 9.934E+03 /
C2H5+C3H8<=>C2H6+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 3.630E+10 0.000 9.934E+03 /
C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 5.372E+16 -1.330 1.340E+04 /
C3H8+C3H5-A<=>IC3H7+C3H6 7.940E+11 0.000 1.620E+04
REV/ 5.372E+16 -1.330 9.095E+03 /
C3H8+CH3O<=>NC3H7+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.220E+10 0.000 9.182E+03 /
C3H8+CH3O<=>IC3H7+CH3OH 3.000E+11 0.000 7.000E+03
REV/ 1.220E+10 0.000 9.182E+03 /
CH3O2+C3H8<=>CH3O2H+NC3H7 1.386E+00 3.970 1.828E+04
REV/ 1.663E+00 3.463 3.024E+03 /
CH3O2+C3H8<=>CH3O2H+IC3H7 1.019E+01 3.580 1.481E+04
REV/ 1.928E+00 3.387 2.090E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ISOPROPYL IC3H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
IC3H7<=>H+C3H6 6.919E+13 -0.025 3.769E+04
REV/ 2.640E+13 0.000 2.160E+03 /
IC3H7+H<=>C2H5+CH3 2.000E+13 0.000 0.000E+00
REV/ 4.344E+07 1.176 8.620E+03 /
IC3H7+O2<=>C3H6+HO2 4.500E-19 0.000 5.020E+03
REV/ 2.000E-19 0.000 1.750E+04 /
IC3H7+OH<=>C3H6+H2O 2.410E+13 0.000 0.000E+00
REV/ 2.985E+12 0.570 8.382E+04 /
IC3H7+O<=>CH3CHO+CH3 4.818E+13 0.000 0.000E+00
REV/ 1.279E+11 0.800 8.648E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! N-PROPYL NC3H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7<=>CH3+C2H4 9.970E+40 -8.600 4.143E+04
REV/ 1.898E+34 -6.990 1.710E+04 /
NC3H7<=>H+C3H6 8.780E+39 -8.100 4.658E+04
REV/ 2.070E+37 -7.390 1.202E+04 /
NC3H7+O2<=>C3H6+HO2 3.000E-19 0.000 3.000E+03
REV/ 2.000E-19 0.000 1.750E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPENE C3H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H3+CH3(+M)<=>C3H6(+M) 2.500E+13 0.000 0.000E+00
!REV/ 1.000E+22 -1.501 1.027E+05 /
LOW / 4.2700E+58 -1.1940E+01 9.7698E+03 /
TROE / 1.7500E-01 1.3406E+03 6.0000E+04 1.0140E+04 / !Troe Fall-off reaction
C3H6<=>C3H5-A+H 2.010E+61 -13.260 1.185E+05
REV/ 2.041E+61 -13.520 3.061E+04 /
C3H6+O<=>C2H5+HCO 1.580E+07 1.760 -1.216E+03
REV/ 9.188E+01 2.725 2.311E+04 /
C3H6+O<=>CH2CO+CH3+H 2.500E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6+O<=>CH3CHCO+H+H 2.500E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6+O<=>C3H5-A+OH 5.240E+11 0.700 5.884E+03
REV/ 1.104E+11 0.697 2.015E+04 /
C3H6+OH<=>C3H5-A+H2O 3.120E+06 2.000 -2.980E+02
REV/ 1.343E+07 1.909 3.027E+04 /
C3H6+HO2<=>C3H5-A+H2O2 2.700E+04 2.500 1.234E+04
REV/ 6.341E+06 1.820 1.201E+04 /
C3H6+H<=>C3H5-A+H2 1.730E+05 2.500 2.492E+03
REV/ 7.023E+04 2.515 1.817E+04 /
C3H6+H<=>C2H4+CH3 2.300E+13 0.000 2.547E+03
REV/ 7.272E+07 1.271 1.120E+04 /
C3H6+O2<=>C3H5-A+HO2 4.000E+12 0.000 3.990E+04
REV/ 8.514E+12 -0.333 8.870E+02 /
C3H6+CH3<=>C3H5-A+CH4 2.210E+00 3.500 5.675E+03
REV/ 8.184E+02 3.070 2.289E+04 /
C3H6+C2H5<=>C3H5-A+C2H6 1.000E+11 0.000 9.800E+03
REV/ 5.369E+05 1.330 1.644E+04 /
C3H6+CH3O2<=>C3H5-A+CH3O2H 3.240E+11 0.000 1.490E+04
REV/ 2.000E+10 0.000 1.500E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ALLYL RADICAL C3H5-A REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H5-A<=>C2H2+CH3 2.397E+48 -9.900 8.208E+04
REV/ 2.610E+46 -9.820 3.695E+04 /
C3H5-A<=>C3H4-A+H 4.194E+13 0.216 6.193E+04
REV/ 2.400E+11 0.690 3.007E+03 /
C3H5-A+HO2<=>C3H5O+OH 7.000E+12 0.000 -1.000E+03
REV/ 1.605E+12 0.060 1.166E+04 /
C3H5-A+CH3O2<=>C3H5O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 1.990E+15 -0.740 1.702E+04 /
C3H5-A+H<=>C3H4-A+H2 1.232E+03 3.035 2.582E+03
REV/ 2.818E+00 3.784 4.722E+04 /
C3H5-A+CH3<=>C3H4-A+CH4 1.000E+11 0.000 0.000E+00
REV/ 4.921E+12 0.050 4.778E+04 /
C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+11 0.000 0.000E+00
REV/ 1.802E+12 0.050 4.033E+04 /
C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.624E+13 0.050 4.819E+04 /
C3H5-A+O2<=>C3H4-A+HO2 2.180E+21 -2.850 3.076E+04
REV/ 2.614E+19 -2.449 2.071E+04 /
C3H4-A+C3H6<=>C3H5-A+C3H5-A 4.749E+08 0.734 2.870E+04
REV/ 8.430E+10 0.000 -2.620E+02 /
C3H5-A+C2H5<=>C2H4+C3H6 4.000E+11 0.000 0.000E+00
REV/ 6.937E+16 -1.330 5.280E+04 /
C3H5-A+O2<=>CH2CHO+CH2O 7.140E+15 -1.210 2.105E+04
REV/ 4.944E+16 -1.400 8.862E+04 /
C3H5-A+O2<=>C2H3CHO+OH 2.470E+13 -0.440 2.302E+04
REV/ 1.989E+13 -0.609 7.514E+04 /
C3H5-A+O2<=>C2H2+CH2O+OH 9.720E+29 -5.710 2.145E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ALLENE C3H4-A REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H4-A+M<=>C3H3+H+M 1.143E+17 0.000 7.000E+04
REV/ 1.798E+15 -0.380 1.061E+04 /
C3H4-A<=>C3H4-P 1.202E+15 0.000 9.240E+04
REV/ 3.222E+18 -0.990 9.659E+04 /
C3H4-A+O2<=>C3H3+HO2 4.000E+13 0.000 3.916E+04
REV/ 3.170E+11 -0.086 3.110E+02 /
C3H4-A+HO2<=>CH2CO+CH2+OH 4.000E+12 0.000 1.900E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-A+OH<=>CH2CO+CH3 3.120E+12 0.000 -3.970E+02
REV/ 1.806E+17 -1.380 3.607E+04 /
C3H4-A+OH<=>C3H3+H2O 1.000E+07 2.000 1.000E+03
REV/ 1.602E+05 2.157 3.173E+04 /
C3H4-A+O<=>C2H4+CO 7.800E+12 0.000 1.600E+03
REV/ 3.269E+08 1.252 1.219E+05 /
C3H4-A+O<=>C2H2+CH2O 3.000E-03 4.610 -4.243E+03
REV/ 2.320E+02 3.230 8.119E+04 /
C3H4-A+H<=>C3H3+H2 2.000E+07 2.000 5.000E+03
REV/ 3.022E+04 2.262 2.084E+04 /
C3H4-A+CH3<=>C3H3+CH4 3.670E-02 4.010 6.830E+03
REV/ 5.060E-02 3.826 2.421E+04 /
C3H4-A+C3H5-A<=>C3H3+C3H6 2.000E+11 0.000 7.700E+03
REV/ 2.644E+19 -2.710 4.214E+04 /
C3H4-A+C2H<=>C3H3+C2H2 1.000E+13 0.000 0.000E+00
REV/ 1.420E+16 -1.380 5.382E+04 /
C3H4-A+HO2<=>C2H4+CO+OH 1.000E+12 0.000 1.400E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-A+HO2<=>C3H3+H2O2 3.000E+13 0.000 1.400E+04
REV/ 1.551E+16 -1.380 4.400E+04 /
C2H2+CH3<=>C3H4-A+H 6.740E+19 -2.080 3.159E+04
REV/ 6.407E+25 -3.345 2.177E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPYNE C3H4-P REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H4-P+M<=>C3H3+H+M 1.143E+17 0.000 7.000E+04
REV/ 6.708E+11 0.610 6.420E+03 /
C3H4-P<=>C2H+CH3 4.200E+16 0.000 1.000E+05
REV/ 1.018E+12 0.610 -1.600E+03 /
C3H4-P+O2<=>HCCO+OH+CH2 1.000E+07 1.500 3.010E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-P+O2<=>C3H3+HO2 2.000E+13 0.000 4.160E+04
REV/ 6.371E+11 -0.208 1.021E+03 /
C3H4-P+HO2<=>C2H4+CO+OH 3.000E+12 0.000 1.900E+04
REV/ 1.000E+00 0.000 0.000E+00 /
C3H4-P+OH<=>C3H3+H2O 1.000E+07 2.000 1.000E+03
REV/ 6.441E+05 2.034 3.000E+04 /
C3H4-P+OH<=>CH2CO+CH3 5.000E-04 4.500 -1.000E+03
REV/ 1.079E-02 4.110 3.128E+04 /
C3H4-P+O<=>C2H3+HCO 3.200E+12 0.000 2.010E+03
REV/ 2.548E+12 -0.390 3.235E+04 /
C3H4-P+O<=>HCCO+CH3 9.600E+08 1.000 0.000E+00
REV/ 1.430E+04 1.793 2.699E+04 /
C3H4-P+O<=>HCCO+CH2+H 3.200E-19 0.000 2.010E+03
REV/ 1.000E-30 0.000 0.000E+00 /
C3H4-P+O<=>C3H3+OH 7.650E+08 1.500 8.600E+03
REV/ 2.177E+08 1.310 2.247E+04 /
C3H4-P+H<=>C3H3+H2 2.000E+07 2.000 5.000E+03
REV/ 1.215E+05 2.140 1.911E+04 /
C3H4-P+CH3<=>C3H3+CH4 1.500E+00 3.500 5.600E+03
REV/ 8.313E+00 3.195 2.125E+04 /
C3H4-P+C2H<=>C3H3+C2H2 1.000E+12 0.000 0.000E+00
REV/ 5.297E+11 -0.390 4.963E+04 /
C3H4-P+C2H3<=>C3H3+C2H4 1.000E+12 0.000 7.700E+03
REV/ 9.541E+11 -0.390 5.245E+04 /
C3H4-P+C3H5-A<=>C3H3+C3H6 1.000E+12 0.000 7.700E+03
REV/ 4.931E+16 -1.730 3.795E+04 /
C2H2+CH3<=>C3H4-P+H 4.229E+08 1.143 1.209E+04
REV/ 1.000E+14 0.000 4.000E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPARGYL C3H3 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H3+O<=>CH2O+C2H 1.000E+13 0.000 0.000E+00
REV/ 5.446E+14 0.000 3.161E+04 /
C3H3+OH<=>C3H2+H2O 1.000E+13 0.000 0.000E+00
REV/ 1.343E+15 0.000 1.568E+04 /
C3H3+O2<=>CH2CO+HCO 3.010E+10 0.000 2.870E+03
REV/ 4.881E+11 0.000 5.947E+04 /
C3H3+CH3<=>C2H5+C2H 4.299E+15 -0.790 4.563E+04
REV/ 1.810E+13 0.000 0.000E+00 /
C3H2+O2<=>HCO+HCCO 5.000E+13 0.000 0.000E+00
REV/ 2.326E+14 -0.214 7.719E+04 /
C3H3+H<=>C3H2+H2 5.000E+13 0.000 0.000E+00
REV/ 5.999E+07 1.365 4.110E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPADIENYLIDENE C3H2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C3H2+OH<=>C2H2+HCO 5.000E+13 0.000 0.000E+00
REV/ 2.282E+16 -0.254 7.502E+04 /
C3H2+O2<=>HCCO+CO+H 5.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLKETENE CH3CHCO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3CHCO+OH<=>C2H5+CO2 1.730E+12 0.000 -1.010E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+OH<=>SC2H4OH+CO 2.000E+12 0.000 -1.010E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+H<=>C2H5+CO 4.400E+12 0.000 1.459E+03
REV/ 0.000E+00 0.000 0.000E+00 /
CH3CHCO+O<=>CH3CHO+CO 3.200E+12 0.000 -4.370E+02
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PEROXYPROPYL RADICALS NC3H7O2/IC3H7O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7O2<=>NC3H7+O2 2.400E+20 -1.616 3.596E+04
REV/ 4.520E+12 0.000 0.000E+00 /
NC3H7O2<=>C3H6+HO2 4.308E+36 -7.500 3.951E+04
REV/ 1.023E+28 -5.617 1.944E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! C3 LOW-TEMPERATURE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7O2<=>C3H6OOH1-2 6.000E+11 0.000 2.685E+04
REV/ 1.117E+08 0.583 1.172E+04 /
NC3H7O2<=>C3H6OOH1-3 1.125E+11 0.000 2.440E+04
REV/ 2.716E+11 -0.507 8.936E+03 /
C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+10 0.000 1.525E+04
REV/ 1.186E+06 1.765 2.871E+04 /
C3H6OOH1-2<=>C3H6+HO2 7.834E+15 -1.300 1.595E+04
REV/ 1.000E+11 0.000 1.100E+04 /
C3H6OOH1-3<=>OH+CH2O+C2H4 3.035E+15 -0.790 2.740E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6OOH1-2<=>C2H4+CH2O+OH 1.310E+33 -7.010 4.812E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H5O<=>C2H3CHO+H 1.000E+14 0.000 2.910E+04
REV/ 1.676E+14 -0.156 1.969E+04 /
C3H5O<=>C2H3+CH2O 1.464E+20 -1.968 3.509E+04
REV/ 1.500E+11 0.000 1.060E+04 /
C3H5O+O2<=>C2H3CHO+HO2 1.000E+12 0.000 6.000E+03
REV/ 1.288E+11 0.000 3.200E+04 /
! Oxetane Reactions
C3H6O1-3<=>C2H4+CH2O 6.000E+14 0.000 6.000E+04
REV/ 2.970E+11 0.000 3.108E+04 /
C3H6O1-3+OH<=>CH2O+C2H3+H2O 5.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+O<=>CH2O+C2H3+OH 8.430E+13 0.000 5.200E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+H<=>CH2O+C2H3+H2 2.630E+07 2.000 5.000E+03
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+CH3O2<=>CH2O+C2H3+CH3O2H 1.000E+13 0.000 1.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+HO2<=>CH2O+C2H3+H2O2 1.000E+13 0.000 1.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C3H6O1-3+CH3<=>CH2O+C2H3+CH4 2.000E+11 0.000 1.000E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTYL RADICALS PC4H9/SC4H9 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PC4H9<=>C2H5+C2H4 3.504E+12 0.463 2.947E+04
REV/ 1.320E+04 2.480 6.130E+03 /
PC4H9<=>C4H8-1+H 2.622E+12 0.253 3.570E+04
REV/ 2.500E+11 0.510 2.620E+03 /
PC4H9+O2<=>C4H8-1+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.672E-01 3.775 2.775E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-BUTENE C4H8-1 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H8-1<=>C3H5-A+CH3 5.081E+19 -1.256 7.651E+04
REV/ 1.350E+13 0.000 0.000E+00 /
C4H8-1<=>C2H3+C2H5 2.882E+23 -1.990 1.016E+05
REV/ 9.000E+12 0.000 0.000E+00 /
C4H8-1<=>H+C4H71-3 3.724E+14 -0.111 8.520E+04
REV/ 5.000E+13 0.000 0.000E+00 /
C4H8-1+O2<=>C4H71-3+HO2 2.000E+13 0.000 3.719E+04
REV/ 4.653E+12 0.070 -1.680E+02 /
C4H8-1+O<=>C4H71-3+OH 1.750E+11 0.700 5.884E+03
REV/ 4.875E+09 1.068 2.284E+04 /
C4H8-2+O<=>C4H71-3+OH 2.190E+11 0.810 7.550E+03
REV/ 9.722E+09 0.924 2.181E+04 /
C4H8-1+H<=>C4H71-3+H2 1.730E+05 2.500 2.492E+03
REV/ 9.284E+03 2.887 2.086E+04 /
C4H8-1+OH<=>C4H71-3+H2O 3.120E+06 2.000 -2.980E+02
REV/ 1.775E+06 2.281 3.296E+04 /
C4H8-1+CH3<=>C4H71-3+CH4 2.210E+00 3.500 5.675E+03
REV/ 1.082E+02 3.441 2.558E+04 /
C4H8-1+HO2<=>C4H71-3+H2O2 2.700E+04 0.700 5.884E+03
REV/ 8.383E+05 0.392 8.246E+03 /
C4H8-1+CH3O2<=>C4H71-3+CH3O2H 2.700E+04 0.700 5.884E+03
REV/ 1.631E+07 -0.053 6.651E+03 /
C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+01 2.900 8.609E+03
REV/ 2.470E+02 2.670 2.700E+04 /
C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+10 0.000 1.240E+04
REV/ 1.000E+11 0.000 1.750E+04 /
C4H8-1+C4H6<=>C4H71-3+C4H71-3 2.350E+12 0.000 4.672E+04
REV/ 1.600E+12 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 2-BUTENE C4H8-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H8-2<=>H+C4H71-3 2.337E+14 0.143 8.789E+04
REV/ 5.000E+13 0.000 0.000E+00 /
C4H8-2+O2<=>C4H71-3+HO2 4.000E+13 0.000 3.939E+04
REV/ 1.350E+13 -0.180 -9.240E+02 /
C4H8-2+H<=>C4H71-3+H2 4.440E+04 2.810 4.414E+03
REV/ 3.797E+03 2.943 2.008E+04 /
C4H8-2+OH<=>C4H71-3+H2O 5.100E+08 1.400 1.250E+03
REV/ 4.624E+08 1.427 3.181E+04 /
C4H8-2+CH3<=>C4H71-3+CH4 7.140E+00 3.570 7.642E+03
REV/ 5.571E+02 3.257 2.485E+04 /
C4H8-2+HO2<=>C4H71-3+H2O2 5.940E+04 2.570 1.614E+04
REV/ 2.939E+06 2.008 1.581E+04 /
C4H8-2+CH3O2<=>C4H71-3+CH3O2H 5.940E+04 2.570 1.614E+04
REV/ 5.718E+07 1.563 1.421E+04 /
C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+01 2.950 1.199E+04
REV/ 1.612E+02 2.470 2.742E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! BUTENYL RADICALS C4H7 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H71-3<=>C4H6+H 1.200E+14 0.000 4.930E+04
REV/ 4.000E+13 0.000 1.300E+03 /
C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+12 0.000 -1.310E+02
REV/ 1.149E+13 0.060 4.944E+04 /
C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+13 0.000 0.000E+00
REV/ 2.482E+12 0.280 6.633E+04 /
C4H71-3+O<=>C2H3CHO+CH3 6.030E+13 0.000 0.000E+00
REV/ 3.385E+15 -0.780 8.163E+04 /
C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+12 0.000 0.000E+00
REV/ 1.000E+10 0.000 5.000E+04 /
C4H71-3+O2<=>C4H6+HO2 1.000E+09 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.700E+04 /
H+C4H71-3<=>C4H6+H2 3.160E+13 0.000 0.000E+00
REV/ 1.066E+13 0.000 5.681E+04 /
C2H5+C4H71-3<=>C4H6+C2H6 3.980E+12 0.000 0.000E+00
REV/ 3.211E+12 0.000 4.984E+04 /
C2H3+C4H71-3<=>C2H4+C4H6 3.980E+12 0.000 0.000E+00
REV/ 1.157E+13 0.000 5.771E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1,3-BUTADIENE C4H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C4H6<=>C2H3+C2H3 4.027E+19 -1.000 9.815E+04
REV/ 1.260E+13 0.000 0.000E+00 /
C4H6+OH<=>C2H5+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 3.730E+12 0.000 3.002E+04 /
C4H6+OH<=>CH2O+C3H5-A 1.000E+12 0.000 0.000E+00
REV/ 3.501E+06 0.000 7.106E+04 /
C4H6+OH<=>C2H3+CH3CHO 1.000E+12 0.000 0.000E+00
REV/ 5.437E+11 0.000 1.855E+04 /
C4H6+O<=>C2H4+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 6.377E+11 0.000 9.434E+04 /
C4H6+O<=>CH2O+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.075E+12 0.000 7.905E+04 /
C2H3+C2H4<=>C4H6+H 5.000E+11 0.000 7.300E+03
REV/ 1.000E+13 0.000 4.700E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTYL RADICALS REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H11-1<=>C2H4+NC3H7 2.094E+12 0.451 2.943E+04
REV/ 5.750E+03 2.480 6.130E+03 /
C5H11-1<=>H+C5H10-1 3.354E+11 0.608 3.564E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H11-1+O2<=>C5H10-1+HO2 8.370E-01 3.590 1.196E+04
REV/ 1.307E+00 3.420 2.781E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTENES REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H10-1<=>C2H5+C3H5-A 9.864E+21 -2.086 7.506E+04
REV/ 4.000E+12 0.000 -5.960E+02 /
C5H10-1+H<=>C5H91-3+H2 3.376E+05 2.360 2.070E+02
REV/ 3.096E+05 2.530 2.032E+04 /
C5H10-1+H<=>C5H91-5+H2 6.650E+05 2.540 6.756E+03
REV/ 2.193E+03 2.960 1.102E+04 /
C5H10-1+O<=>C5H91-3+OH 6.600E+05 2.430 1.210E+03
REV/ 2.658E+05 2.600 1.923E+04 /
C5H10-1+O<=>C5H91-5+OH 9.800E+05 2.430 4.750E+03
REV/ 1.419E+03 2.850 6.915E+03 /
C5H10-1+OH<=>C5H91-3+H2O 2.764E+04 2.640 -1.919E+03
REV/ 1.097E+05 2.810 3.335E+04 /
C5H10-1+OH<=>C5H91-5+H2O 5.270E+09 0.970 1.586E+03
REV/ 7.524E+07 1.390 2.100E+04 /
C5H10-1+CH3<=>C5H91-3+CH4 3.690E+00 3.310 4.002E+03
REV/ 8.840E+01 3.480 2.459E+04 /
C5H10-1+CH3<=>C5H91-5+CH4 4.521E-01 3.650 7.154E+03
REV/ 3.895E-02 4.070 1.189E+04 /
C5H10-1+O2<=>C5H91-3+HO2 2.200E+12 0.000 3.722E+04
REV/ 3.665E+10 0.490 -1.520E+02 /
C5H10-1+O2<=>C5H91-5+HO2 3.000E+13 0.000 5.229E+04
REV/ 1.797E+09 0.750 -9.320E+02 /
C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+03 2.550 1.053E+04
REV/ 1.136E+05 2.390 1.433E+04 /
C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+04 2.550 1.649E+04
REV/ 2.017E+03 2.640 4.446E+03 /
C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+03 2.550 1.053E+04
REV/ 2.366E+05 2.210 1.131E+04 /
C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+04 2.550 1.649E+04
REV/ 4.200E+03 2.470 1.426E+03 /
C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+01 2.900 8.609E+03
REV/ 1.769E+01 3.090 2.699E+04 /
C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+11 0.000 6.458E+03
REV/ 3.450E+08 0.450 8.988E+03 /
C5H91-3<=>C4H6+CH3 7.554E+14 -0.520 3.852E+04
REV/ 1.000E+11 0.000 7.800E+03 /
C5H91-3<=>C5H81-3+H 4.733E+11 0.636 4.264E+04
REV/ 2.500E+11 0.510 2.620E+03 /
C5H91-5<=>C2H4+C3H5-A 7.157E+16 -1.420 1.775E+04
REV/ 1.000E+11 0.000 7.800E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PENTA-1,3-DIENE REACTIONS
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C5H81-3+OH<=>CH2O+C4H71-3 1.000E+12 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.500E+04 /
C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+12 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.500E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 0.00 0.000E+00 /
! 2-PENTANONE NC3H7COCH3 REACTIONS
NC3H7COCH2<=>NC3H7+CH2CO 1.226E+18 -1.40 4.345E+04
REV/ 1.000E+11 0.00 1.160E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXYL RADICALS REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H13-1<=>C2H4+PC4H9 6.391E+19 -1.97 3.064E+04
REV/ 3.300E+11 0.00 7.200E+03 /
C6H13-1<=>C6H12-1+H 9.621E+13 -0.26 3.600E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C6H13-1+O2<=>C6H12-1+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-HEXENE REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C6H12-1<=>C3H6+C3H6 4.000E+12 0.00 5.800E+04 !!
! INITIATION REACTIONS
C6H12-1<=>NC3H7+C3H5-A 1.000E+16 0.00 7.100E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C5H91-5+CH3<=>C6H12-1 1.000E+13 0.00 0.000E+00
PC4H9+C2H3<=>C6H12-1 1.000E+13 0.00 0.000E+00 !!1988TS-887
! OH OR O INDUCED DECOMPISTION
C6H12-1+OH<=>C5H11-1+CH2O 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C6H12-1+O<=>C5H11-1+HCO 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTYL RADICALS C7H15 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C7H15-1<=>C5H11-1+C2H4 1.227E+19 -1.91 3.140E+04
REV/ 1.000E+11 0.00 8.200E+03 /
C7H15-1<=>C7H14-1+H 9.648E+13 -0.26 3.601E+04
REV/ 1.000E+13 0.00 2.900E+03 /
C7H15-1+O2<=>C7H14-1+HO2 3.000E-09 0.00 3.000E+03
REV/ 6.517E-10 0.18 1.876E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEPTENES C7H14 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 1-HEPTENE
C7H14-1<=>PC4H9+C3H5-A 3.170E+21 -1.62 7.533E+04
REV/ 1.000E+13 0.00 0.000E+00 /
C7H14-1+OH<=>CH2O+C6H13-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+O<=>CH2CHO+C5H11-1 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14-1+H<=>C7H131-7+H2 6.650E+05 2.54 6.756E+03
REV/ 3.056E+04 2.54 1.132E+04 /
C7H14-1+OH<=>C7H131-7+H2O 5.270E+09 0.97 1.586E+03
REV/ 1.049E+09 0.97 2.130E+04 /
C7H14-1+CH3<=>C7H131-7+CH4 4.521E-01 3.65 7.154E+03
REV/ 5.427E-01 3.65 1.219E+04 /
C7H14-1+HO2<=>C7H131-7+H2O2 2.380E+04 2.55 1.649E+04
REV/ 2.811E+04 2.22 4.746E+03 /
C7H14-1+CH3O2<=>C7H131-7+CH3O2H 2.380E+04 2.55 1.649E+04
REV/ 5.853E+04 2.04 1.726E+03 /
C7H14-1+CH3O<=>C7H131-7+CH3OH 2.170E+11 0.00 6.458E+03
REV/ 4.808E+09 0.02 9.288E+03 /
! HEPTENYL C7H13 RADICALS
C7H131-7<=>C2H4+C5H91-5 9.416E+17 -1.56 3.118E+04
REV/ 1.000E+11 0.00 8.300E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C7H15O2-1<=>C7H15-1+O2 2.657E+20 -1.67 3.540E+04
REV/ 4.520E+12 0.00 0.000E+00 /
! RO2 = ALKENE + HO2 REACTIONS
C7H15O2-1<=>C7H14-1+HO2 5.044E+38 -8.11 4.149E+04
REV/ 9.291E+29 -6.22 2.086E+04 /
! QOOH = CYCLIC ETHER + OH REACTIONS
C7H14OOH1-3<=>C7H14O1-3+OH 7.500E+10 0.00 1.525E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C7H14OOH1-3<=>OH+CH2O+C6H12-1 2.147E+09 1.23 3.037E+04
REV/ 0.000E+00 0.00 0.000E+00 /
! QOOH = ALKENE + Q'OOH DECOMPOSITION REACTIONS
C7H14OOH1-3<=>C4H7OOH1-4+NC3H7 1.609E+12 0.54 2.774E+04
REV/ 2.200E+03 2.48 6.130E+03 /
C4H7OOH1-4<=>C4H7O1-4+OH 2.021E+20 -1.53 4.704E+04
REV/ 2.000E+13 0.00 0.000E+00 /
C4H7O1-4<=>CH2O+C3H5-A 2.412E+16 -1.14 7.550E+03
REV/ 1.000E+11 0.00 1.190E+04 /
! CYCLIC ETHERS REACTIONS
C7H14O1-3+OH<=>C6H12-1+HCO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+OH<=>C5H10-1+CH2CHO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+OH<=>C2H4+NC4H9CO+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+OH<=>C2H4+NC3H7COCH2+H2O 2.500E+12 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+HO2<=>C6H12-1+HCO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+HO2<=>C5H10-1+CH2CHO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-3+HO2<=>C2H4+NC4H9CO+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14O1-4+HO2<=>C2H4+NC3H7COCH2+H2O2 5.000E+12 0.00 1.770E+04
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLFORMATE REACTION SET
! DOOLEY ET AL. IJCK 2010
! VOLUME 42 ISSUE 09 PAGES 527-549
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CH3+CO2<=>CH3OCO 4.760E+07 1.540 34700.0
CH3O+CO<=>CH3OCO 1.550E+06 2.020 5730.0
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLACETATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011: addition of me+o2=meij+ho2 reactions
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
ME2J<=>CH2CO+CH3O 5.493E+19 -1.53 4.321E+04
REV/ 5.000E+11 0.00 -1.000E+03 /
MEMJ<=>CH3CO+CH2O 2.545E+24 -3.23 3.223E+04
REV/ 3.890E+11 0.00 1.090E+04 /
ME2J<=>MEMJ 5.234E+08 0.48 2.134E+04
REV/ 1.000E+09 0.00 1.900E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPROPANOATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011: Updated thermo data of MP, MPMJ, MP2J, MP3J and PAOJ
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MP3J<=>C2H4+CH3OCO 1.047E+12 0.607 33370.1
REV/ 1.320E+04 2.480 6130.0 /
MP3J<=>MP2D+H 2.847E+12 0.417 34436.4
REV/ 2.500E+11 0.510 2620.0 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPROPENOATE REACTION SET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
! 10/19/2011:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! reactions added
MP2D+O2<=>HO2+MP2DMJ 3.000E+13 0.000 49640.0 ! idem mb+o2 = mbmj+ho2
MP2D+O2<=>MP2D2J+HO2 2.000E+12 0.000 61460.0 ! estimation
MP2D+O2<=>MP2D3J+HO2 2.000E+12 0.000 62900.0 ! idem c3h6+o2 = c3h5-s+ho2
MP2D+H<=>MP2D3J+H2 1.300E+06 2.40 4.471E+03
REV/ 2.534E+04 2.87 9.571E+03 /
MP2D+OH<=>MP2D3J+H2O 4.680E+07 1.61 -3.500E+01
REV/ 9.708E+06 1.98 1.996E+04 /
MP2D+CH3<=>MP2D3J+CH4 1.510E+00 3.46 5.481E+03
REV/ 2.687E+01 3.49 1.212E+04 /
MP2D+HO2<=>MP2D3J+H2O2 9.640E+03 2.60 1.391E+04
REV/ 1.088E+05 2.38 3.009E+03 /
MP2D+O<=>MP2D3J+OH 5.520E+05 2.45 2.830E+03
REV/ 5.649E+03 2.90 6.518E+03 /
MP2D+CH3O2<=>MP2D3J+CH3O2H 9.640E+03 2.60 1.391E+04
REV/ 2.116E+06 1.93 1.414E+03 /
MP2D+H<=>MP2D2J+H2 6.020E+05 2.40 2.583E+03
REV/ 1.873E+06 2.34 1.287E+04 /
MP2D+OH<=>MP2D2J+H2O 5.730E+10 0.51 6.300E+01
REV/ 1.897E+12 0.34 2.524E+04 /
MP2D+CH3<=>MP2D2J+CH4 6.010E-10 6.36 8.930E+02
REV/ 1.707E-06 5.85 1.272E+04 /
MP2D+HO2<=>MP2D2J+H2O2 3.610E+03 2.55 1.053E+04
REV/ 6.502E+06 1.79 4.821E+03 /
MP2D+O<=>MP2D2J+OH 3.830E+05 2.41 1.140E+03
REV/ 6.255E+05 2.33 1.002E+04 /
MP2D+CH3O2<=>MP2D2J+CH3O2H 3.610E+03 2.55 1.053E+04
REV/ 1.265E+08 1.35 3.226E+03 /
MP2D+H<=>MP2DMJ+H2 1.960E+06 2.40 4.471E+03
REV/ 1.797E+07 2.16 8.211E+03 /
MP2D+OH<=>MP2DMJ+H2O 7.020E+07 1.61 -3.500E+01
REV/ 6.849E+09 1.26 1.860E+04 /
MP2D+CH3<=>MP2DMJ+CH4 2.265E+00 3.46 5.481E+03
REV/ 1.896E+04 2.77 1.076E+04 /
MP2D+HO2<=>MP2DMJ+H2O2 1.446E+04 2.60 1.391E+04
REV/ 7.675E+07 1.67 1.649E+03 /
MP2D+O<=>MP2DMJ+OH 8.280E+05 2.45 2.830E+03
REV/ 3.985E+06 2.19 5.158E+03 /
MP2D+CH3O2<=>MP2DMJ+CH3O2H 1.446E+04 2.60 1.391E+04
REV/ 1.493E+09 1.22 5.400E+01 /
MP2D<=>C2H3CO+CH3O 2.981E+22 -1.91 9.017E+04
REV/ 3.000E+13 0.00 0.000E+00 /
MP2D3J<=>C2H2+CH3OCO 7.683E+19 -1.53 4.741E+04
REV/ 8.764E+09 0.78 4.450E+03 /
MP2D2J<=>C2H2+CH3OCO 6.296E+24 -2.85 5.615E+04
REV/ 4.500E+12 0.00 8.000E+03 /
MP2DMJ<=>C2H3CO+CH2O 5.752E+23 -2.82 2.354E+04
REV/ 3.890E+11 0.00 1.090E+04 /
MP2DMJ<=>MP2D3J 4.354E+13 -1.36 1.254E+04
REV/ 9.256E+10 -0.65 1.390E+04 /
MP2DMJ<=>MP2D2J 4.987E+09 -0.24 1.716E+04
REV/ 1.692E+09 -0.06 2.371E+04 /
MP2D2J<=>MP2D3J 3.120E+13 0.24 4.214E+04
REV/ 1.955E+11 0.77 3.695E+04 /
MP2D+O<=>CH3OCO+CH2CHO 5.010E+07 1.76 7.600E+01
REV/ 2.212E+03 2.92 2.263E+04 /
MP2D<=>C2H3+CH3OCO 7.955E+24 -2.53 1.071E+05
REV/ 1.810E+13 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLBUTANOATE MB REACTION SUBSET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MB4J<=>C2H4+ME2J 2.631E+10 0.84 2.610E+04
REV/ 1.000E+04 2.48 6.130E+03 /
MB4J<=>MB3D+H 1.529E+12 0.29 3.686E+04
REV/ 2.500E+11 0.51 2.620E+03 /
! Methylbutenoates reactions
MB3D+CH3<=>C5H7O2+CH4 1.510E+00 3.46 5.481E+03
REV/ 4.125E+01 3.48 2.510E+04 /
MB3D+H<=>C5H7O2+H2 1.300E+06 2.40 4.471E+03
REV/ 3.891E+04 2.87 2.255E+04 /
MB3D+OH<=>C5H7O2+H2O 4.680E+07 1.61 -3.500E+01
REV/ 1.491E+07 1.97 3.294E+04 /
MB3D+HO2<=>C5H7O2+H2O2 9.640E+04 2.60 1.391E+04
REV/ 1.670E+06 2.38 1.599E+04 /
C5H7O2+OH<=>MB3D+O 8.673E+03 2.90 1.950E+04
REV/ 5.520E+05 2.45 2.830E+03 /
C5H7O2<=>CH2CHCHCO+CH3O 2.500E+13 0.00 4.500E+04
REV/ 3.643E+08 0.48 -3.137E+03 /
MB3D+O<=>MP3J+HCO 1.580E+07 1.76 -1.216E+03
REV/ 2.190E+05 1.82 2.776E+04 /
MP2D+O<=>ME2J+HCO 1.580E+07 1.76 -1.216E+03
REV/ 3.126E+07 1.60 2.871E+04 /
MB3D+O<=>ME2J+CH2CHO 2.505E+07 1.76 7.600E+01
REV/ 8.937E+05 2.04 3.268E+04 /
MB3D<=>C2H3+ME2J 2.175E+17 -0.54 9.005E+04
REV/ 1.000E+13 0.00 0.000E+00 /
CH2CHCHCO<=>C2H3+HCCO 1.895E+20 -0.82 1.120E+05
REV/ 8.000E+12 0.00 0.000E+00 /
CH2CHCHCO+H<=>CO+C3H5-A 1.100E+13 0.00 3.400E+03
REV/ 8.133E+09 0.74 4.605E+04 /
CH2CHCHCO+H<=>C2H4+HCCO 1.100E+13 0.00 3.400E+03
REV/ 1.288E+08 0.65 -1.823E+03 /
CH2CHCHCO+OH<=>HCCO+CH3CHO 3.730E+12 0.00 -1.013E+03
REV/ 1.927E+07 0.96 5.590E+02 /
CH2CHCHCO+OH<=>CH3CHCHO+CO 3.730E+12 0.00 -1.013E+03
REV/ 1.758E+10 0.88 4.242E+04 /
CH3CHCHO<=>C2H3CHO+H 3.515E+15 -0.51 4.106E+04
REV/ 6.500E+12 0.00 2.900E+03 /
CH3CHCHO<=>CH3CHCO+H 1.135E+16 -0.66 4.031E+04
REV/ 5.000E+12 0.00 1.200E+03 /
CH3CHCHO+O2<=>CH3CHCO+HO2 1.810E+11 0.00 1.840E+03
REV/ 2.731E+10 -0.01 1.269E+04 /
CH3CHCHO+O2<=>C2H3CHO+HO2 2.725E+11 0.00 7.240E+03
REV/ 1.726E+11 -0.16 1.904E+04 /
CH3CHCHO+O2<=>CH3CHO+CO+OH 3.620E+10 0.00 0.000E+00
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPENTANOATE MF REACTION SUBSET
! DIEVART ET AL.
!
! H abstraction reactions added 10-19-2011
! UFD reactions added 10-19-2011
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MF5J<=>C2H4+MP3J 5.845E+12 0.408 29345.0 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MF2J<=>C2H5+MP2D 1.115E+25 -2.658 41418.6 ! calculated from reverse constant
REV / 1.000E+13 0.000 14000.0 /
MF2J<=>CH3O+C3H7CHCO 4.486E+22 -2.384 45733.2 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MF5J<=>MF2J 7.850E+11 -0.120 18300.0 ! Matheu, 2003 1,4 h-shift p->t
! MethylPentenoate Species
MF4D+C2H3<=>C2H4+MF4D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MF4D+C2H5<=>C2H6+MF4D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MF4D+CH3<=>CH4+MF4D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MF4D+CH3O<=>CH3OH+MF4D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MF4D+CH3O2<=>CH3O2H+MF4D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MF4D+H<=>H2+MF4D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MF4D+HO2<=>H2O2+MF4D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MF4D+O<=>OH+MF4D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MF4D+O2<=>HO2+MF4D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MF4D+OH<=>H2O+MF4D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
MF4D+C2H3<=>C2H4+MF4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MF4D+C2H5<=>C2H6+MF4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MF4D+CH3<=>CH4+MF4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MF4D+H<=>H2+MF4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MF4D+HO2<=>H2O2+MF4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MF4D+O<=>OH+MF4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MF4D+O2<=>HO2+MF4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MF4D+OH<=>H2O+MF4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MF3D+C2H3<=>C2H4+MF4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MF3D+C2H5<=>C2H6+MF4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MF3D+CH3<=>CH4+MF4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MF3D+H<=>H2+MF4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MF3D+HO2<=>H2O2+MF4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MF3D+O<=>OH+MF4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MF3D+O2<=>HO2+MF4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MF3D+OH<=>H2O+MF4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MF4D<=>C3H5-A+ME2J 6.491E+14 0.196 71372.0
REV / 1.000E+13 0.000 0.0 /
MF2D<=>CH3+C5H7O2 7.231E+16 -0.340 77724.7
REV/ 1.000E+13 0.000 0.0 /
MF3D<=>C4H71-3+CH3OCO 3.800E+12 -1.570 83274.6
REV / 1.000E+13 0.000 0.0 /
MF4D2J<=>H+MF2D4D 4.659E+05 3.506 33492.5
REV / 2.500E+11 0.510 2620.0 /
MF4D3J<=>H+MF2D4D 4.153E+03 4.454 40816.9
REV / 2.500E+11 0.510 2620.0 /
MF4D2J<=>C2H3+MP2D 2.622E+15 0.077 46038.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MF4D3J<=>C4H6+CH3OCO 2.566E+13 0.633 42402.3 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MF4D+O=>HCO+MB4J 1.580E+07 1.760 -1216.0 !
MF3D+O=>CH3CO+MP3J 1.580E+07 1.760 -1216.0 !
MF4D+OH=>CH2O+MB4J 1.000E+11 0.000 -4000.0
MF3D+OH=>CH3CHO+MP3J 1.000E+11 0.000 -4000.0
MF2D4D+OH=>CH2O+C5H7O2 1.000E+11 0.000 -4000.0 !
MF2D4D+OH=>C2H3CHO+ME2J 1.000E+11 0.000 -4000.0 !
MF2D4D+O=>HCO+C5H7O2 1.580E+07 1.760 -1216.0 !
MF2D4D+O=>C2H3CO+ME2J 1.580E+07 1.760 -1216.0 !
!***************************
!***************************
!** LOW TEMPERATURE **
!***************************
!***************************
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLPENTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIDATION REACTIONS
MF5J+O2<=>MF4D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLBUTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIDATION REACTIONS
MB4J+O2<=>MB3D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLPROPANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPROPENOATE FORMATION FROM MPiJKOOH
MP2D+HO2<=>MP2OOH3J 1.000E+11 0.000 10750.0 ! Herbinet 2009
MP2D+HO2<=>MP3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLETHANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! KETOHYDROPEROXIDES FORMATION
ME2OOHMO2<=>MEKET2M+OH 6.250E+09 0.000 19350.0 !23 7P
! OXIDATION REACTIONS
CO2+CH3CO=PAOJ2*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
!!!!!!!!!!!!!!!!!!!!!!
!METHYLDECANOATE
!!!!!
MD<=>MD2J+H 3.832E+14 0.279 93296.0 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD3J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD4J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD5J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD6J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD7J+H 6.031E+18 -0.808 98815.9 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD8J+H 9.776E+16 -0.259 98003.0 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD9J+H 9.801E+18 -0.842 98764.1 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MD10J+H 1.804E+17 -0.361 101189.4 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD<=>MDMJ+H 1.614E+14 0.492 99849.5 ! calculated from reverse constant
REV / 1.000E+14 0.000 00000.0 /
MD(+M)<=>MO8J+C2H5(+M) 1.992E+24 -2.220 88850.4
LOW / 1.560E+61 -11.876 101306.8 /
TROE / 0.057 885.3 885.1 6601.3 /
MD(+M)<=>MS7J+NC3H7(+M) 1.967E+24 -2.190 88719.3
LOW / 1.299E+61 -11.822 100658.0 /
TROE / 0.897 844.9 844.9 6343.8 /
MD(+M)<=>MH6J+PC4H9(+M) 2.332E+24 -2.214 88690.4
LOW / 1.590E+62 -11.851 100636.5 /
TROE / 0.343 838.3 838.4 6297.1 /
MD(+M)<=>MF5J+C5H11-1(+M) 1.488E+24 -2.156 88565.9
LOW / 1.058E+62 -12.073 101049.8 /
TROE / 0.865 814.2 814.0 6083.2 /
MD(+M)<=>MB4J+C6H13-1(+M) 6.218E+24 -2.325 88489.2
LOW / 1.025E+62 -12.084 100704.7 /
TROE / 0.121 893.1 893.2 6321.1 /
MD(+M)<=>MP3J+C7H15-1(+M) 6.415E+24 -2.346 88597.0
LOW / 2.571E+61 -11.933 100445.7 /
TROE / 0.257 898.4 898.5 6430.6 /
MD(+M)<=>ME2J+C8H17-1(+M) 7.650E+22 -1.999 86457.8
LOW / 4.160E+63 -12.681 97723.0 /
TROE / 0.201 590.2 589.8 5222.4 /
MD(+M)<=>CH3OCO+C9H19-1(+M) 2.032E+23 -1.945 92795.8
LOW / 1.229E+56 -10.617 104207.8 /
TROE / 0.083 1332.3 1332.1 9452.9 /
MD(+M)<=>CH3O+NC9H19CO(+M) 3.875E+21 -1.391 98969.9
LOW / 7.367E+45 -8.964 109168.9 /
TROE / 0.856 1907.1 1945.4 8757.1 /
MD(+M)<=>CH3+DAOJ(+M) 1.368E+23 -2.016 88013.0
LOW / 2.706E+60 -11.787 99451.6 /
TROE / 0.999 100694 797.6 5812.8 /
MD+C2H5<=>C2H6+MDMJ 5.0100E+10 0.000 13400.0 ! from MB+C2H5<=>MBMJ+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MDMJ 2.2650E+00 3.460 5481.0 ! from MB+CH3<=>MBMJ+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MDMJ 2.1750E+11 0.000 4571.0 ! from MB+CH3o<=>MBMJ+CH3oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MDMJ 1.2290E+04 2.600 13910.0 ! from MB+CH3o2<=>MBMJ+CH3o2h Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MDMJ 1.9500E+06 2.400 4471.0 ! from MB+H<=>MBMJ+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MDMJ 1.2290E+04 2.600 13910.0 ! from MB+Ho2<=>MBMJ+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MDMJ 8.2800E+05 2.450 2830.0 ! from MB+o<=>MBMJ+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MDMJ 3.0000E+13 0.000 49640.0 ! from MB+o2<=>MBMJ+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MDMJ 7.0200E+07 1.610 -35.0 ! from MB+oh<=>MBMJ+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H3<=>C2H4+MD2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H5<=>C2H6+MD2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MD2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MD2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MD2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MD2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MD2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MD2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MD2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MD2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+C2H5<=>C2H6+MD3J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD3J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD3J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD3J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD3J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD3J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD3J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD3J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD4J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD4J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD4J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD4J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD4J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD4J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD4J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD4J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD5J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD5J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD5J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD5J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD5J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD5J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD5J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD5J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD6J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD6J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD6J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD6J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD6J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD6J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD6J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD6J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD6J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD7J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD7J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD7J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD7J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD7J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD7J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD7J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD7J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD7J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD8J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD8J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD8J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD8J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD8J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD8J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD8J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD8J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD8J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD9J 5.000E+10 0.000 10400.0
MD+CH3<=>CH4+MD9J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O<=>CH3OH+MD9J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+CH3O2<=>CH3O2H+MD9J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+H<=>H2+MD9J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+HO2<=>H2O2+MD9J 8.194E+03 2.600 13910.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131 but Frequency factor multplied by 0.85
MD+O<=>OH+MD9J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+O2<=>HO2+MD9J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+OH<=>H2O+MD9J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MD+C2H5<=>C2H6+MD10J 5.010E+10 0.000 13400.0 ! from MB+C2H5<=>MB4J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3<=>CH4+MD10J 4.530E-01 3.650 7154.0 ! from MB+CH3<=>MB4J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O<=>CH3OH+MD10J 2.169E+11 0.000 6458.0 ! from MB+CH3o<=>MB4J+CH3o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+CH3O2<=>CH3O2H+MD10J 2.022E+04 2.550 16490.0 ! from MB+CH3o2<=>MB4J+CH3o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+H<=>H2+MD10J 6.660E+05 2.540 6756.0 ! from MB+H<=>MB4J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+HO2<=>H2O2+MD10J 2.022E+04 2.550 16490.0 ! from MB+Ho2<=>MB4J+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O<=>OH+MD10J 9.810E+05 2.430 4750.0 ! from MB+o<=>MB4J+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+O2<=>HO2+MD10J 3.000E+13 0.000 52290.0 ! from MB+o2<=>MB4J+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD+OH<=>H2O+MD10J 5.280E+09 0.970 1586.0 ! from MB+oh<=>MB4J+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD10J<=>MO8J+C2H4 3.837E+12 0.474 29286.9 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MD9J<=>MS7J+C3H6 4.007E+11 0.775 29063.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD8J<=>C4H8-1+MH6J 3.407E+13 0.233 29915.1 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD7J<=>C5H10-1+MF5J 5.731E+11 0.783 28908.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD6J<=>C6H12-1+MB4J 1.027E+12 0.710 28886.3 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD5J<=>C7H14-1+MP3J 1.674E+12 0.628 29060.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4J<=>C8H16-1+ME2J 7.916E+09 1.005 26884.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4J<=>C5H11-1+MF4D 1.451E+11 0.856 28985.6 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD3J<=>C6H13-1+MB3D 8.128E+11 0.718 30041.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD2J<=>C7H15-1+MP2D 1.894E+25 -2.686 41085.5 ! calculated from reverse constant
REV / 1.000e+13 0.000 14000.0 /
MDMJ<=>CH2O+NC9H19CO 2.088E+25 -3.250 33603.6 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
DAOJ<=>CO2+C9H19-1 1.043E+19 -1.894 25317.6 !3 from mb mechanism
REV / 1.000E+11 0.000 39360.0 /
MD2J<=>MD2D+H 8.372E+13 -0.227 39440.5 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD3J<=>MD2D+H 5.319E+09 0.860 33920.7 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD3J<=>MD3D+H 1.048E+11 0.579 36420.8 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD4J<=>MD3D+H 1.048E+11 0.579 36420.8 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD4J<=>MD4D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD5J<=>MD4D+H 1.412E+11 0.551 35351.9 ! calculated from reverse constant
REV / 2.500E+11 0.51 2620.0 /
MD10J<=>MD9J 3.560E+10 0.880 37300.0 ! 1,2 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD10J<=>MD8J 3.800E+10 0.670 36600.0 ! 1,3 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD10J<=>MD7J 7.850E+11 -0.120 20600.0 ! 1,4 H shift p->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD6J<=>MD10J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
MD9J<=>MD8J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD9J<=>MD7J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD9J<=>MD6J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
MD9J<=>MD5J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MD8J<=>MD7J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
MD8J<=>MD6J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
MD8J<=>MD5J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
MD8J<=>MD4J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
MD7J<=>MD6J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0/
MD7J<=>MD5J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MD7J<=>MD4J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
REV / 7.850E+11 -0.120 23500.0/
MD7J<=>MD3J 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
REV /3.670E+12 -0.670 15300.0 /
MD6J<=>MD5J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV / 3.560E+10 0.880 39100.0/
MD6J<=>MD4J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV / 3.800E+10 0.670 38200.0/
MD6J<=>MD3J 7.850E+11 -0.120 23500.0 ! Matheu 2003 1,4 H shift s->s
REV / 7.850E+11 -0.120 23500.0/
MD6J<=>MD2J 3.670E+12 -0.600 11670.0 ! Orme 2006 1,5 h-shift assumed as s->t and enrgy difference between s->s and s->t is equal to 750*x-117 where xis 1,x H-shift
MD5J<=>MD4J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MD5J<=>MD3J 3.800E+10 0.670 38200.0 ! Matheu 2003 1,3 H shift s->s
REV /3.800E+10 0.670 38200.0 /
MD5J<=>MD2J 7.850E+11 -0.120 20600.0 ! 1,4 H shift assumed like s->t Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD4J<=>MD2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MD4J<=>MD3J 3.560E+10 0.880 39100.0 ! Matheu 2003 1,2 H shift s->s
REV /3.560E+10 0.880 39100.0 /
MD4J<=>MDMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD3J<=>MDMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD3J<=>MD2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MD2J<=>MDMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
! Oxidation reactions of methyl decanaote radicals to form methyl decenoates
MD2J+O2<=>MD2D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD3J+O2<=>MD2D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD3J+O2<=>MD3D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD4J+O2<=>MD3D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD4J+O2<=>MD4D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
MD5J+O2<=>MD4D+HO2 1.600E+12 0.000 5000.0 ! 4 Nancy, Exgas
! Methyldecenoates H abstraction reactions
MD4D+C2H3<=>C2H4+MD4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD4D+C2H5<=>C2H6+MD4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD4D+CH3<=>CH4+MD4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD4D+H<=>H2+MD4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD4D+HO2<=>H2O2+MD4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD4D+O<=>OH+MD4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD4D+O2<=>HO2+MD4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD4D+OH<=>H2O+MD4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD3D+C2H3<=>C2H4+MD4D3J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD3D+C2H5<=>C2H6+MD4D3J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD3D+CH3<=>CH4+MD4D3J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD3D+H<=>H2+MD4D3J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD3D+HO2<=>H2O2+MD4D3J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD3D+O<=>OH+MD4D3J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD3D+O2<=>HO2+MD4D3J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD3D+OH<=>H2O+MD4D3J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD3D+C2H3<=>C2H4+MD3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD3D+C2H5<=>C2H6+MD3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD3D+CH3<=>CH4+MD3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD3D+H<=>H2+MD3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD3D+HO2<=>H2O2+MD3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD3D+O<=>OH+MD3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD3D+O2<=>HO2+MD3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD3D+OH<=>H2O+MD3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD2D+C2H3<=>C2H4+MD3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MD2D+C2H5<=>C2H6+MD3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MD2D+CH3<=>CH4+MD3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MD2D+H<=>H2+MD3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MD2D+HO2<=>H2O2+MD3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MD2D+O<=>OH+MD3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MD2D+O2<=>HO2+MD3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MD2D+OH<=>H2O+MD3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MD4D<=>C8H15+ME2J 1.192E+20 -1.639 73397.8 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD3D<=>C5H11-1+MF4D3J 3.535E+21 -1.841 74458.8 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD2D<=>C5H7O2+C6H13-1 8.616E+23 -2.365 78139.5 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
MD3D2J<=>MF2D4D+C5H11-1 3.574E+11 2.318 36072.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4D3J<=>MH3D5D+PC4H9 3.449E+12 0.753 39362.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MD4D3J<=>CH3OCO+C9H16 5.299E+12 0.669 42346.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MDM*O+H<=>MDMJ*O+H2 3.980E+13 0.000 4200.0 ! idem C2H5HCO
MDM*O+O<=>MDMJ*O+OH 5.010E+12 0.000 1790.0 ! idem C2H5HCO
MDM*O+OH<=>MDMJ*O+H2O 2.690E+10 0.760 -340.0 ! idem C2H5HCO
MDM*O+CH3<=>MDMJ*O+CH4 2.608E+06 1.780 5911.0 ! idem C2H5HCO
MDM*O+HO2<=>MDMJ*O+H2O2 1.000E+12 0.000 11000.0 ! idem C2H5HCO
MDMJ*O<=>DAOJ+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
!!!!!
!METHYLOCTANOATE
!!!!!
MO8J<=>C2H4+MH6J 3.546E+12 0.486 29285.1 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
!!!!!
!METHYLHEPTANOATE
!!!!!
MS7J<=>C2H4+MF5J 3.077E+12 0.504 29251.5 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MS3J<=>C6H12-1+CH3OCO 2.715E+11 0.832 33075.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS3J<=>NC3H7+MB3D 4.457E+11 0.786 30245.9 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MS3J<=>MS7J 3.670E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
!!!!!
!METHYLHEXANOATE
!!!!!
MH6J<=>C2H4+MB4J 5.794E+12 0.424 29232.2 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MH2J<=>NC3H7+MP2D 1.207E+25 -2.640 41304.3 ! calculated from reverse constant
REV / 1.000E+13 0.000 14000.0 /
MH2J<=>MH6J 3.670E+12 -0.670 10500.0 ! Orme 2006 1,5 h-shift t->p
MH3D5D+OH<=>CH2O+MF4D3J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+OH<=>C2H3CHO+MP3J 1.000E+11 0.000 -4000.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+O<=>HCO+MF4D3J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
MH3D5D+O<=>C2H3CO+MP3J 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!
! NONANE
!!!!
C9H19-1<=>C2H4+C7H15-1 1.651E+19 -1.932 31259.4 ! calculated from reverse constant
REV / 1.000E+11 0.000 8200.0 /
C9H19-4<=>PC4H9+C5H10-1 8.662E+18 -1.753 31254.7 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
C9H19-4<=>C2H5+C7H14-1 1.042E+19 -1.804 31474.8 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
C9H19-5<=>NC3H7+C6H12-1 6.958E+18 -1.721 31280.5 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
C9H19-1<=>C9H19-4 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift p->s
REV/ 7.289E+10 0.176 23161.7 /!
C9H19-5<=>C9H19-1 7.240E+12 -0.670 12800.0 ! Orme 2006 1,5 h-shift s->p
REV/ 7.798E+13 -0.966 10238.3 /!
C9H19-4<=>C9H19-5 3.670E+12 -0.670 15300.0 ! Orme 2006 1,5 h-shift s->s
REV/ 3.670E+12 -0.670 15300.0 /!
NC9H19CO<=>C9H19-1+CO 1.000E+10 0.000 9600.0 ! idem NC3H7CO
NC9H19CO<=>C8H17-1+CH2CO 2.240E+12 0.599 35537.3 ! calculated from reverse constant
REV / 1.000E+04 2.480 6130.0/
C9H16+O<=>HCO+C8H15 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C9H16+O<=>C2H3CO+C6H13-1 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
!!!!!!!!!!!!!!!!!!
! OCTANE
!!!!
C8H17-1<=>C2H4+C6H13-1 2.272E+19 -1.974 31310.6 ! calculated from reverse constant
REV / 1.000E+11 0.000 8200.0 /
C8H17-4<=>NC3H7+C5H10-1 7.922E+18 -1.737 31306.6 ! calculated from reverse constant
REV / 1.000E+11 0.000 8200.0 /
C8H17-4<=>C2H5+C6H12-1 7.362E+18 -1.755 31431.6 ! calculated from reverse constant
REV / 1.000E+11 0.000 8200.0 /
C8H17-1<=>C8H17-4 1.461E+05 1.541 6160.1 ! Matheu 2003 1,4 H shift p->s + Orme 2006 1,5 h-shift p->s
REV/ 1.105E+04 1.867 8695.2 /!
C8H16-1<=>C3H5-A+C5H11-1 2.025E+21 -1.568 75307.8 ! calculated from reverse constant
REV / 1.000E+13 0.000 0.0 /
C8H16-1+H=C8H15+H2 3.376E+05 2.360 207.0 ! Herbinet et al 2008
C8H16-1+HO2=C8H15+H2O2 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
C8H16-1+OH=C8H15+H2O 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
C8H16-1+O2=C8H15+HO2 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
C8H16-1+O=C8H15+OH 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
C8H16-1+CH3=C8H15+CH4 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
C8H16-1+C2H5=C8H15+C2H6 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
C8H16-1+C2H3=C8H15+C2H4 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
C8H15<=>PC4H9+C4H6 3.405E+13 0.643 38382.9 ! calculated from reverse constant
REV / 1.760E+04 2.480 6130.0 /
C8H16-1+O<=>HCO+C7H15-1 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C8H14+O<=>HCO+C7H131-7 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C8H14+O<=>C2H3CO+C5H11-1 1.580E+07 1.760 -1216.0 !
REV/ 0.000E+00 0.00 0.000E+00 /
C3H7CHCO+H<=>NC4H9CO 1.000E+13 0.000 2900.0 !3 from MB MECHanism
END
! Excited OH Model from Petersen et al.
CH+O2<=>CO+OH* 3.240E+14 -0.400 4150.0
H+O+M<=>OH*+M 3.100E+14 0.000 10000.0
OH*+AR<=>OH+AR 2.170E+10 0.500 2060.0
OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.0
OH*+CO2<=>OH+CO2 2.750E+12 0.500 -968.0
OH*+CO<=>OH+CO 3.230E+12 0.500 -787.0
OH*+H2<=>OH+H2 2.950E+12 0.500 -444.0
OH*+O2<=>OH+O2 2.100E+12 0.500 -482.0
OH*+OH<=>OH+OH 1.500E+12 0.500 0.0
OH*+H<=>OH+H 1.500E+12 0.500 0.0
OH*+O<=>OH+O 1.500E+12 0.500 0.0
OH*+CH4<=>OH+CH4 3.360E+12 0.500 -635.0
OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.0
OH*<=>OH+HV 1.400E+06 0.000 0.0
!Excited CH MODEL from Petersen et al.
C2H+O<=>CH*+CO 5.200E+11 0.000 2600.
CH*+AR<=>CH+AR 4.000E+10 0.500 0.0
CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.0
CH*+O2<=>CH+O2 2.480E+06 2.140 -1700.0
CH*+H2<=>CH+H2 1.470E+14 0.000 1361.0
CH*+CO<=>CH+CO 2.440E+12 0.500 0.0
CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.0
CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.0
CH*+N2<=>CH+N2 3.030E+02 3.400 -381.0
CH*<=>CH+HV 1.860E+06 0.000 0.0
END