! Reduced Model for methyl hexanoate
! 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 HE
END
SPECIES
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
CO CO2 CH2O HCO HO2CHO
O2CHO HOCHO OCHO HOCH2O CH3OH
CH2OH CH3O CH3O2H CH3O2 CH4
CH3 CH2 CH2(S) CH C2H6
C2H5 C2H4 C2H3 C2H2 C2H
CH3CHO CH3CO CH2CHO CH2CO HCCO
SC2H4OH C2H5O2 C2H4O1-2 C2H3O1-2 C2H3CHO
C2H3CO C2H5CHO C2H5CO C3H8 IC3H7
NC3H7 C3H6 C3H5-A C3H4-P C3H4-A
C3H3 C3H2 C3H5O C3H6OOH1-2 C3H6OOH1-3
C3H6OOH1-3O2 NC3H7O2 NC3H7O C3H6O1-3 C3KET13
CH3CHCO C4H8-1 PC4H9 C4H71-3 C4H6
PC4H8OH C4H8OH-1O2 C5H11-1 C5H10-1 C5H91-4
C5H11O2-1 C5H10OOH1-3 C5H10O1-3 C5H10OOH1-3O2 NC5KET13
NC5H11CO MH MH6J MH5J MH4J
MH3J MH2J MHMJ HAOJ MH3D2J
MH2D MF4D3J MF3D MF3D2J MF2D4D
MB3J MB4J MB2D MB3D C5H7O2
MB3OH4J MB3OH4OO MP3J MPMJ MP2D
MP2D3J MP2D2J MP2DMJ MP3*O MP3J*O
ME2J MEMJ CH3OCO CH2CHCHCO CH3CHCHO
C2H3CO2 C4H9CHCO MP3O2 MP3O MP3OOH
MP3OOH2J MPOM-3 MPM*O3J MP3*OMJ ME2O2
ME2O ME2OOH ME2OOHMJ MEOM-2 ME2*OMJ
MEM*O2J ME2OOHMO2 MEKET2M MEKET2MO CHOCO2J
CHOCH2CO HCOCO EAOJ2*O
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/
!KD-> AR/0.0/ HE/0.0/
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 /
O2CHO<=>HCO+O2 9.959E+15 -1.126 4.100E+04
REV/ 1.200E+11 0.000 -1.100E+03 /
CH2O+O2CHO<=>HCO+HO2CHO 1.990E+12 0.000 1.166E+04
REV/ 3.908E+14 -0.909 1.181E+04 /
HO2CHO<=>OCHO+OH 5.010E+14 0.000 4.015E+04
REV/ 3.856E+08 1.532 -6.372E+03 /
OCHO<=>H+CO2 5.318E+14 -0.353 1.758E+04
REV/ 7.500E+13 0.000 2.900E+04 /
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<=>C2H4O1-2+OH 1.626E+11 -0.310 6.150E+03
REV/ 3.633E+13 -0.626 3.984E+04 /
C2H5+O2<=>CH3CHO+OH 8.265E+02 2.410 5.285E+03
REV/ 2.247E+03 2.301 6.597E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ETHYL HYDROPEROXYDE/ETHYL PEROXY RADICAL C2H5O2H/C2H5O2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5O2<=>C2H5+O2 1.312E+62 -14.784 4.918E+04
REV/ 2.876E+56 -13.820 1.462E+04 /
C2H5O2<=>CH3CHO+OH 2.520E+41 -10.200 4.371E+04
REV/ 1.502E+36 -9.345 6.984E+04 /
C2H5O2<=>C2H4+HO2 1.815E+38 -8.450 3.789E+04
REV/ 4.632E+32 -7.438 1.670E+04 /
C2H5O2<=>C2H4O1-2+OH 4.000E+43 -10.460 4.558E+04
REV/ 1.959E+40 -9.812 4.471E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIRANE C2H4O1-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H4O1-2<=>CH3+HCO 3.630E+13 0.000 5.720E+04
REV/ 1.006E+04 1.549 -2.750E+03 /
C2H4O1-2<=>CH3CHO 7.407E+12 0.000 5.380E+04
REV/ 9.013E+10 0.207 8.080E+04 /
C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+13 0.000 3.610E+03
REV/ 1.347E+10 0.693 2.474E+04 /
C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+13 0.000 9.680E+03
REV/ 5.710E+09 0.799 1.592E+04 /
C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+13 0.000 3.043E+04
REV/ 4.666E+11 0.104 2.067E+04 /
C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+13 0.000 3.043E+04
REV/ 9.078E+12 -0.341 1.907E+04 /
C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+12 0.000 1.183E+04
REV/ 6.967E+10 0.353 1.961E+04 /
C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+11 0.000 6.750E+03
REV/ 1.839E+08 0.586 1.322E+04 /
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 /
C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+12 0.000 1.711E+04
REV/ 3.385E+13 -0.065 4.166E+04 /
C2H4+HO2<=>C2H4O1-2+OH 2.230E+12 0.000 1.719E+04
REV/ 4.280E+14 -0.364 3.750E+04 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPANAL C2H5CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5CHO<=>C2H5+HCO 1.496E+27 -3.205 8.704E+04
REV/ 1.810E+13 0.000 0.000E+00 /
C2H5CHO+H<=>C2H5CO+H2 4.000E+13 0.000 4.200E+03
REV/ 2.377E+10 0.654 1.813E+04 /
C2H5CHO+O<=>C2H5CO+OH 5.000E+12 0.000 1.790E+03
REV/ 1.542E+09 0.636 1.431E+04 /
C2H5CHO+OH<=>C2H5CO+H2O 2.690E+10 0.760 -3.400E+02
REV/ 1.695E+08 1.308 2.848E+04 /
C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+06 1.780 5.911E+03
REV/ 1.414E+06 1.988 2.138E+04 /
C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+12 0.000 1.360E+04
REV/ 9.626E+11 -0.041 1.153E+04 /
C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+12 0.000 3.300E+03
REV/ 1.276E+10 0.442 1.746E+04 /
C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+12 0.000 1.192E+04
REV/ 2.013E+13 -0.485 8.260E+03 /
C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+12 0.000 8.000E+03
REV/ 6.432E+12 -0.028 1.970E+04 /
C2H5CHO+O2<=>C2H5CO+HO2 1.005E+13 0.000 4.070E+04
REV/ 3.131E+10 0.306 -5.800E+01 /
C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+12 0.000 8.440E+03
REV/ 3.198E+12 0.148 3.013E+04 /
C2H5CO<=>C2H5+CO 2.460E+23 -3.208 1.755E+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+O2<=>OCHO+HO2 4.101E+12 -0.308 59880.0
REV/ 3.500E+10 0.000 -3275.0 /
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<=>OCHO+H2O2 2.549E+12 0.040 34470.0
REV/ 2.400E+12 0.000 10000.0 /
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 /
HOCHO+HCO<=>CH2O+OCHO 8.584E+11 0.040 2.675E+04
REV/ 5.600E+12 0.000 13600.0 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
C3H8+O2CHO<=>NC3H7+HO2CHO 5.520E+04 2.550 1.648E+04
REV/ 1.187E-08 5.540 -1.920E+03 /
C3H8+O2CHO<=>IC3H7+HO2CHO 1.475E+04 2.600 1.391E+04
REV/ 7.838E-06 4.650 -3.000E+01 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
IC3H7+C2H5CHO<=>C2H5CO+C3H8 1.700E+12 0.000 8.440E+03
REV/ 1.900E+14 0.000 1.879E+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 /
C2H5CHO+NC3H7<=>C2H5CO+C3H8 1.700E+12 0.000 8.440E+03
REV/ 1.900E+14 0.000 1.879E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPENE C3H6 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C2H5CHO+C3H5-A<=>C2H5CO+C3H6 1.700E+12 0.000 8.440E+03
REV/ 1.000E+13 0.000 2.800E+04 /
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 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! PROPOXY RADICALS NC3H7O/IC3H7O REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC3H7+HO2<=>NC3H7O+OH 7.000E+12 0.000 -1.000E+03
REV/ 6.220E+15 -0.692 2.531E+04 /
CH3O2+NC3H7<=>CH3O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 3.890E+14 -0.394 2.955E+04 /
NC3H7O<=>C2H5+CH2O 2.716E+21 -2.449 1.570E+04
REV/ 1.000E+11 0.000 3.496E+03 /
NC3H7O<=>C2H5CHO+H 8.899E+10 0.746 1.980E+04
REV/ 4.000E+12 0.000 6.260E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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+CH3O2<=>NC3H7O+CH3O+O2 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
NC3H7O2+NC3H7O2<=>O2+NC3H7O+NC3H7O 1.400E+16 -1.610 1.860E+03
REV/ 0.000E+00 0.000 0.000E+00 /
NC3H7O2+CH3<=>NC3H7O+CH3O 7.000E+12 0.000 -1.000E+03
REV/ 5.303E+12 0.009 2.692E+04 /
NC3H7O2+NC3H7<=>NC3H7O+NC3H7O 7.000E+12 0.000 -1.000E+03
REV/ 7.612E+14 -0.561 2.800E+04 /
NC3H7O2+C3H5-A<=>NC3H7O+C3H5O 7.000E+12 0.000 -1.000E+03
REV/ 1.964E+11 0.191 1.434E+04 /
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 /
C3H6OOH1-3O2<=>C3H6OOH1-3+O2 2.853E+20 -1.626 3.569E+04
REV/ 4.520E+12 0.000 0.000E+00 /
C3H6OOH1-3O2<=>C3KET13+OH 7.500E+10 0.000 2.140E+04
REV/ 4.101E+03 1.496 4.474E+04 /
C3KET13<=>CH2O+CH2CHO+OH 1.000E+16 0.000 4.300E+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 /
C4H8-1+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 /
PC4H8OH<=>C4H8-1+OH 1.079E+16 -0.699 2.809E+04
REV/ 4.750E+12 0.000 -7.820E+02 /
C4H8OH-1O2<=>PC4H8OH+O2 6.753E+20 -1.944 3.552E+04
REV/ 2.000E+12 0.000 0.000E+00 /
C4H8OH-1O2<=>C2H5CHO+CH2O+OH 1.000E+16 0.000 2.500E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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<=>C5H91-4+H2 1.300E+06 2.400 4.471E+03
REV/ 2.777E+02 3.170 1.124E+04 /
C5H10-1+O<=>C5H91-4+OH 5.510E+05 2.450 2.830E+03
REV/ 5.169E+01 3.220 7.505E+03 /
C5H10-1+OH<=>C5H91-4+H2O 4.670E+07 1.610 -3.500E+01
REV/ 4.319E+04 2.380 2.189E+04 /
C5H10-1+CH3<=>C5H91-4+CH4 1.510E+00 3.460 5.481E+03
REV/ 8.426E-03 4.230 1.273E+04 /
C5H10-1+O2<=>C5H91-4+HO2 2.000E+13 0.000 4.964E+04
REV/ 7.760E+07 1.090 -1.072E+03 /
C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+03 2.600 1.391E+04
REV/ 5.292E+01 3.040 4.372E+03 /
C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+03 2.600 1.391E+04
REV/ 1.102E+02 2.860 1.352E+03 /
C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+11 0.000 4.571E+03
REV/ 1.493E+07 0.790 9.611E+03 /
C5H91-4<=>C3H6+C2H3 5.814E+11 0.170 3.585E+04
REV/ 1.000E+11 0.000 7.800E+03 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! LOW-TEMPERATURE C5 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
C5H11O2-1<=>C5H11-1+O2 2.338E+20 -1.620 3.583E+04
REV/ 4.520E+12 0.000 0.000E+00 /
! RO2 = QOOH ISOMERIZATION
C5H11O2-1<=>C5H10OOH1-3 2.500E+10 0.000 2.045E+04
REV/ 2.604E+09 -0.106 7.450E+03 /
! RO2 = ALKENE + HO2 REACTIONS
C5H11O2-1<=>C5H10-1+HO2 5.044E+38 -8.110 4.049E+04
REV/ 1.523E+31 -6.660 2.051E+04 /
! QOOH = CYCLIC ETHER + OH REACTIONS
C5H10OOH1-3<=>C5H10O1-3+OH 7.500E+10 0.000 1.525E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH = ALKENE + CARBONYL + OH REACTIONS
C5H10OOH1-3<=>OH+CH2O+C4H8-1 8.283E+13 -0.170 3.009E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! QOOH + O2 ADDITION
C5H10OOH1-3O2<=>C5H10OOH1-3+O2 8.039E+22 -2.295 3.797E+04
REV/ 7.540E+12 0.000 0.000E+00 /
! KETOHYDROPEROXIDES FORMATION
C5H10OOH1-3O2<=>NC5KET13+OH 2.500E+10 0.000 2.100E+04
REV/ 1.109E+03 1.533 4.434E+04 /
! KETOHYDROPEROXIDES DECOMPOSITION
NC5KET13<=>C2H5CHO+CH2CHO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
! CYCLIC ETHERS REACTIONS
C5H10O1-3+OH<=>C2H4+C2H5CO+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+OH<=>HCO+C4H8-1+H2O 2.500E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+HO2<=>C2H4+C2H5CO+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
C5H10O1-3+HO2<=>HCO+C4H8-1+H2O2 5.000E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HEXANAL NC5H11CHO REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NC5H11CO<=>C5H11-1+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MP3*O<=>CH2CHO+CH3OCO 4.249E+22 -2.16 8.551E+04
REV/ 1.000E+13 0.00 0.000E+00 /
MPMJ<=>CH2O+C2H5CO 1.092E+19 -1.332 31473.3
REV/ 3.890E+11 0.000 10900.0 /
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 /
! MethylPropanoate radicals isomerization
MP3J<=>MPMJ 9.256E+10 -0.650 13900.0
REV/ 8.619E+11 -0.916 14979.5 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! 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 /
MP2D<=>C2H3CO2+CH3 3.839E+22 -2.00 8.803E+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 /
MP3*O+HO2<=>MP3J*O+H2O2 2.800E+12 0.00 1.360E+04
REV/ 6.399E+14 -0.88 8.402E+03 /
MP3*O+CH3<=>MP3J*O+CH4 1.700E+12 0.00 8.440E+03
REV/ 3.949E+14 -0.55 2.003E+04 /
MP3*O+O<=>MP3J*O+OH 5.000E+12 0.00 1.790E+03
REV/ 1.953E+13 -0.55 1.080E+04 /
MP3*O+OH<=>MP3J*O+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.036E+12 0.21 2.592E+04 /
MP3*O+H<=>MP3J*O+H2 4.000E+13 0.00 4.200E+03
REV/ 3.557E+14 -0.55 1.531E+04 /
MP3J*O<=>CH2CO+CH3OCO 1.240E+19 -1.98 3.530E+04
REV/ 1.000E+11 0.00 7.600E+03 /
C2H3CO2<=>C2H3+CO2 8.635E+18 -1.74 3.521E+04
REV/ 1.500E+11 0.00 3.520E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLBUTANOATE MB REACTION SUBSET
! DOOLEY ET AL. 2008 COMBUSTION AND FLAME
! VOLUME 153 PAGES 2-32
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MB3J<=>C3H6+CH3OCO 8.138E+12 0.35 3.359E+04
REV/ 8.800E+03 2.48 6.130E+03 /
MB4J<=>C2H4+ME2J 2.631E+10 0.84 2.610E+04
REV/ 1.000E+04 2.48 6.130E+03 /
MB3J<=>MB2D+H 1.340E+11 0.72 3.402E+04
REV/ 2.500E+11 0.51 2.620E+03 /
MB3J<=>MB3D+H 1.112E+11 0.69 3.791E+04
REV/ 4.240E+11 0.51 1.230E+03 /
MB4J<=>MB3D+H 1.529E+12 0.29 3.686E+04
REV/ 2.500E+11 0.51 2.620E+03 /
! Methylbutanoate radicals isomerization
MB4J<=>MB3J 1.652E+10 0.94 3.933E+04
REV/ 7.086E+08 1.34 4.177E+04 /
! Methylbutenoates reactions
MB2D+CH3<=>C5H7O2+CH4 4.530E-01 3.65 7.154E+03
REV/ 2.529E+01 3.70 2.149E+04 /
MB3D+CH3<=>C5H7O2+CH4 1.510E+00 3.46 5.481E+03
REV/ 4.125E+01 3.48 2.510E+04 /
MB2D+H<=>C5H7O2+H2 6.660E+05 2.54 6.756E+03
REV/ 4.074E+04 3.04 1.956E+04 /
MB3D+H<=>C5H7O2+H2 1.300E+06 2.40 4.471E+03
REV/ 3.891E+04 2.87 2.255E+04 /
MB2D+OH<=>C5H7O2+H2O 5.280E+09 0.97 1.586E+03
REV/ 3.437E+09 1.36 2.928E+04 /
MB3D+OH<=>C5H7O2+H2O 4.680E+07 1.61 -3.500E+01
REV/ 1.491E+07 1.97 3.294E+04 /
MB2D+HO2<=>C5H7O2+H2O2 2.379E+04 2.55 1.649E+04
REV/ 8.424E+05 2.35 1.329E+04 /
MB3D+HO2<=>C5H7O2+H2O2 9.640E+04 2.60 1.391E+04
REV/ 1.670E+06 2.38 1.599E+04 /
C5H7O2+OH<=>MB2D+O 3.150E+04 2.90 1.614E+04
REV/ 9.810E+05 2.43 4.750E+03 /
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 /
MB3OH4J<=>MB3D+OH 1.929E+17 -1.16 3.054E+04
REV/ 2.760E+12 0.00 -1.042E+03 /
MB3OH4OO<=>MB3OH4J+O2 3.851E+18 -1.37 3.480E+04
REV/ 1.000E+12 0.00 -1.100E+03 /
MB3OH4OO<=>MP3*O+OH+CH2O 1.000E+12 0.00 2.868E+04
REV/ 0.000E+00 0.00 0.000E+00 /
MB3D+O<=>MP3J+HCO 1.580E+07 1.76 -1.216E+03
REV/ 2.190E+05 1.82 2.776E+04 /
MB2D+O<=>ME2J+CH3CO 1.580E+07 1.76 -1.216E+03
REV/ 1.248E+04 2.46 3.134E+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 /
MB2D+O<=>CH3OCO+CH3CHCHO 5.010E+07 1.76 7.600E+01
REV/ 7.808E+02 2.97 2.250E+04 /
MB2D<=>CH3+MP2D3J 3.221E+20 -1.50 9.007E+04
REV/ 1.000E+13 0.00 0.000E+00 /
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+H2<=>C2H5CHO+H 2.160E+05 2.38 1.899E+04
REV/ 4.309E+04 2.63 5.265E+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 /
CH3CHCHO+HO2<=>C2H5CHO+O2 7.350E+12 0.00 1.310E+03
REV/ 8.071E+13 -0.08 4.507E+04 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLHEXANOATE MH REACTION SUBSET
! DIEVART ET AL.
!
! H abstraction reactions added 10-19-2011
! UFD reactions added 10-19-2011
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MH<=>MH6J+H 1.962E+17 -0.372 101199.4
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH5J+H 8.037E+18 -0.820 98707.3
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH4J+H 1.465E+19 -0.934 98733.4
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH3J+H 5.164E+18 -0.791 98764.6
REV/ 1.000E+14 0.000 0.0 /
MH<=>MH2J+H 3.338E+14 0.297 93265.9
REV/ 1.000E+14 0.000 0.0 /
MH<=>MHMJ+H 1.818E+14 0.476 99855.0
REV/ 1.000E+14 0.000 0.0 /
MH(+M)<=>CH3+HAOJ(+M) 1.391E+23 -2.021 87995.1
!REV / 9.999E+12 0.000 0.0 /
LOW / 1.039E+87 -19.700 94725.8 /
TROE / 0.468 465.8 479.2 4446.9 /
MH(+M)<=>CH3O+NC5H11CO(+M) 4.937E+21 -1.425 98849.6
!REV / 3.412E+09 0.950 -1287.0 /
LOW / 1.122E+59 -11.919 88022.9 /
TROE / 0.769 608.0 534.4 3358.6 /
MH(+M)<=>CH3OCO+C5H11-1(+M) 6.040E+22 -1.803 92769.0
!REV / 6.642E+11 0.310 50.0 /
LOW / 2.292E+75 -16.484 90732.7 /
TROE / 0.489 468.1 504.7 3878.3 /
MH(+M)<=>ME2J+PC4H9(+M) 4.948E+22 -1.931 86569.7
!REV / 9.932E+12 0.000 0.0 /
LOW / 2.407E+86 -19.623 90650.0 /
TROE / 0.455 452.1 447.7 4480.2 /
MH(+M)<=>MP3J+NC3H7(+M) 2.829E+24 -2.250 88753.9
!REV / 8.000E+12 0.000 0.0 /
LOW / 2.726E+84 -18.941 90732.1 /
TROE / 0.489 471.7 445.7 4297.0 /
MH(+M)<=>MB4J+C2H5(+M) 3.271E+24 -2.282 88805.8
!REV / 8.000E+12 0.000 0.0 /
LOW / 5.994E+83 -18.777 90265.1 /
TROE / 0.091 462.3 458.5 4252.1 /
MH+C2H5<=>C2H6+MHMJ 5.0100E+10 0.000 13400.0 ! from MB+C2H5<=>MBMJ+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MHMJ 2.2650E+00 3.460 5481.0 ! from MB+CH3<=>MBMJ+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MHMJ 2.1750E+11 0.000 4571.0 ! from MB+CH3o<=>MBMJ+CH3oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MHMJ 1.2290E+04 2.600 13910.0 ! from MB+CH3o2<=>MBMJ+CH3o2h Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MHMJ 1.9500E+06 2.400 4471.0 ! from MB+H<=>MBMJ+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MHMJ 1.2290E+04 2.600 13910.0 ! from MB+Ho2<=>MBMJ+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MHMJ 8.2800E+05 2.450 2830.0 ! from MB+o<=>MBMJ+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MHMJ 3.0000E+13 0.000 49640.0 ! from MB+o2<=>MBMJ+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MHMJ 7.0200E+07 1.610 -35.0 ! from MB+oh<=>MBMJ+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H3<=>C2H4+MH2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H5<=>C2H6+MH2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MH2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MH2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MH2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MH2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MH2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MH2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MH2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MH2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+C2H5<=>C2H6+MH3J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH3J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH3J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH3J 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
MH+H<=>H2+MH3J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH3J 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
MH+O<=>OH+MH3J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH3J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH3J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH4J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH4J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH4J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH4J 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
MH+H<=>H2+MH4J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH4J 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
MH+O<=>OH+MH4J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH4J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH4J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH5J 5.000E+10 0.000 10400.0
MH+CH3<=>CH4+MH5J 1.510E+00 3.460 5481.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O<=>CH3OH+MH5J 1.450E+11 0.000 4571.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+CH3O2<=>CH3O2H+MH5J 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
MH+H<=>H2+MH5J 1.300E+06 2.400 4471.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+HO2<=>H2O2+MH5J 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
MH+O<=>OH+MH5J 5.520E+05 2.450 2830.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+O2<=>HO2+MH5J 2.000E+13 0.000 49640.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+OH<=>H2O+MH5J 4.680E+07 1.610 -35.0 ! secondary radical ORME et al. 2006 J. Phys. Chem. A vol. 110 pp. 114-131
MH+C2H5<=>C2H6+MH6J 5.010E+10 0.000 13400.0 ! from MB+C2H5<=>MB4J+c2h6 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3<=>CH4+MH6J 4.530E-01 3.650 7154.0 ! from MB+CH3<=>MB4J+CH4 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O<=>CH3OH+MH6J 2.169E+11 0.000 6458.0 ! from MB+CH3o<=>MB4J+CH3o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+CH3O2<=>CH3O2H+MH6J 2.022E+04 2.550 16490.0 ! from MB+CH3o2<=>MB4J+CH3o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+H<=>H2+MH6J 6.660E+05 2.540 6756.0 ! from MB+H<=>MB4J+H2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+HO2<=>H2O2+MH6J 2.022E+04 2.550 16490.0 ! from MB+Ho2<=>MB4J+H2o2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O<=>OH+MH6J 9.810E+05 2.430 4750.0 ! from MB+o<=>MB4J+oh Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+O2<=>HO2+MH6J 3.000E+13 0.000 52290.0 ! from MB+o2<=>MB4J+Ho2 Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH+OH<=>H2O+MH6J 5.280E+09 0.970 1586.0 ! from MB+oh<=>MB4J+H2o Dooley et al. 2008 Combust. Flame Vol. 153 pp. 2-32
MH6J<=>C2H4+MB4J 5.794E+12 0.424 29232.2 ! calculated from reverse constant
REV / 1.320E+04 2.480 6130.0 /
MH5J<=>C3H6+MP3J 7.026E+11 0.694 29154.4 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH4J<=>C4H8-1+ME2J 3.886E+09 1.192 27064.0 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH3J<=>C5H10-1+CH3OCO 3.274E+11 0.809 33113.2 ! calculated from reverse constant
REV / 8.800E+03 2.480 6130.0 /
MH3J<=>C2H5+MB3D 4.994E+11 0.745 30408.8 ! calculated from reverse constant
REV / 8.800E+03 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<=>CH3O+C4H9CHCO 5.649E+22 -2.411 45787.4 ! calculated from reverse constant
REV / 5.000E+11 0.000 -1000.0 /
MHMJ<=>CH2O+NC5H11CO 2.362E+25 -3.267 33477.8 ! calculated from reverse constant
REV / 3.890E+11 0.000 10900.0 /
HAOJ<=>CO2+C5H11-1 3.050E+18 -1.748 25308.8
REV/ 1.000E+11 0.000 39360.0 /
MH6J<=>MH5J 3.560E+10 0.880 37300.0 ! Matheu 2003 1,2 H shift p->s
MH6J<=>MH4J 3.800E+10 0.670 36600.0 ! Matheu 2003 1,3 H shift p->s
MH6J<=>MH3J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift p->s
MH2J<=>MH6J 3.670E+12 -0.670 10500.0 ! Orme 2006 1,5 h-shift t->p
MH5J<=>MH4J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH5J<=>MH3J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH5J<=>MH2J 7.850E+11 -0.120 20600.0 ! Matheu 2003 1,4 H shift assumed like s->t
MH4J<=>MH3J 3.560E+10 0.880 39100.0 ! 1,2 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH4J<=>MH2J 3.800E+10 0.670 38200.0 ! 1,3 H shift s->s Matheu et al. 2003 IJCK Vol. 35 pp. 95-119
MH4J<=>MHMJ 4.547E+09 -0.540 18820.0 ! idem MB4J<=>MBMJ
MH3J<=>MH2J 1.414E+10 0.860 39470.0 ! idem MB3J<=>MB2J
MH3J<=>MHMJ 9.256E+10 -0.650 13900.0 ! idem MB3J<=>MBMJ
MH2J<=>MHMJ 2.807E+11 -0.620 26150.0 ! idem MB2J<=>MBMJ
MH2J<=>H+MH2D 8.751E+13 -0.234 39446.7
REV / 2.500E+11 0.510 2620.0 /
MH3J<=>H+MH2D 5.656E+09 0.854 33948.0
REV / 2.500E+11 0.510 2620.0 /
! Methyl Hexenaotes
MH2D+C2H3<=>C2H4+MH3D2J 2.211E+00 3.500 4690.0 ! Herbinet et al 2008
MH2D+C2H5<=>C2H6+MH3D2J 1.000E+11 0.000 9800.0 ! Herbinet et al 2008
MH2D+CH3<=>CH4+MH3D2J 3.690E+00 3.310 4002.0 ! Herbinet et al 2008
MH2D+H<=>H2+MH3D2J 3.376E+05 2.360 207.0 ! Herbinet et al 2008
MH2D+HO2<=>H2O2+MH3D2J 4.820E+03 2.550 10530.0 ! Herbinet et al 2008
MH2D+O<=>OH+MH3D2J 6.600E+05 2.430 1210.0 ! Herbinet et al 2008
MH2D+O2<=>HO2+MH3D2J 2.200E+12 0.000 37220.0 ! Herbinet et al 2008
MH2D+OH<=>H2O+MH3D2J 2.764E+04 2.640 -1919.0 ! Herbinet et al 2008
MH2D<=>C2H5+C5H7O2 4.978E+23 -2.333 78480.0
REV / 1.000E+13 0.000 0.0 /
MH3D2J<=>MF2D4D+CH3 9.033E+09 2.669 37395.8
REV / 8.800E+03 2.480 6130.0 /
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! METHYLPENTANOATE MF REACTION SUBSET
! DIEVART ET AL.
!
! H abstraction reactions added 10-19-2011
! UFD reactions added 10-19-2011
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MF3D+C2H3<=>C2H4+MF3D2J 4.000E+11 0.000 14300.0 ! from MB+c2h3<=>MB2J+C2H4
MF3D+C2H5<=>C2H6+MF3D2J 2.000E+11 0.000 7900.0 ! from MB+C2H5<=>MB2J+c2h6
MF3D+CH3<=>CH4+MF3D2J 1.203E-09 6.360 89.3 ! from MB+CH3<=>MB2J+CH4
MF3D+CH3O<=>CH3OH+MF3D2J 4.580E+10 0.000 2873.0 ! from MB+CH3O<=>MB2J+CH3OH
MF3D+CH3O2<=>CH3O2H+MF3D2J 6.137E+03 2.550 10530.0 ! from MB+CH3O2<=>MB2J+CH3O2H
MF3D+H<=>H2+MF3D2J 1.202E+06 2.400 2583.0 ! from MB+H<=>MB2J+H2
MF3D+HO2<=>H2O2+MF3D2J 6.137E+03 2.550 10530.0 ! from MB+HO2<=>MB2J+H2O2
MF3D+O<=>OH+MF3D2J 7.660E+05 2.410 1140.0 ! from MB+O<=>MB2J+OH
MF3D+O2<=>HO2+MF3D2J 2.000E+13 0.000 48200.0 ! from MB+O2<=>MB2J+HO2
MF3D+OH<=>H2O+MF3D2J 1.146E+11 0.510 63.0 ! from MB+OH<=>MB2J+H2O
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
MF3D<=>C4H71-3+CH3OCO 3.800E+12 -1.570 83274.6
REV / 1.000E+13 0.000 0.0 /
MF3D2J<=>H+MF2D4D 4.893E+01 2.508 50091.1
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 /
MF4D3J<=>C4H6+CH3OCO 2.566E+13 0.633 42402.3 ! calculated from reverse constant
REV / 1.600E+04 2.480 6130.0 /
MF3D+O=>CH3CO+MP3J 1.580E+07 1.760 -1216.0 !
MF3D+O=>C2H5+MP3J*O 1.580E+07 1.760 -1216.0 !
MF3D+OH=>CH3CHO+MP3J 1.000E+11 0.000 -4000.0
MF3D+OH=>C2H5+MP3*O 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 **
!***************************
!***************************
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLBUTANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIDATION REACTIONS
MB4J+O2<=>MB3D+HO2 1.600E+12 0.000 5000.0 ! Herbinet 2009 (Nancy, EXGAS)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLPROPANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
MP3J+O2<=>MP3O2 4.520E+12 0.000 0.0 ! Herbinet 2009
! HYDROPEROXYMETHYLPROPANOATE FORMATION REACTIONS
MP3O2+HO2<=>MP3OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
MP3O2+H2O2<=>MP3OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
MP3O2+CH3O2<=>MP3O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! HO2 concerted elimination
MP3O2<=>HO2+MP2D 2.450E+25 -4.480 32600.0 ! De Sain et al., reaction nc3h7o2=c3h6+ho2, J. Phys. Chem. A, 2003, vol. 107, pp.4415-4423
! MPiOOH DECOMPOSITION
MP3OOH<=>OH+MP3O 1.050E+16 0.000 41600.0 ! Herbinet 2009
CH2O+ME2J<=>MP3O 5.000E+10 0.000 3457.0 ! Herbinet 2009 ( Curran, 2006 NC3H7+CH2O)
! MPiO2 ISOMERIZATIONS TO MPiJKO2H
MP3O2<=>MP3OOH2J 2.000E+11 0.000 26850.0 !12-I 5s
! CYCLIC ETHERS FORMATION
MP3OOH2J<=>MPOM-3+OH 1.172E+09 0.000 1800.0 ! Herbinet 2009 Subsituted Oxane Formation
! METHYLPROPENOATE FORMATION FROM MPiJKOOH
MP2D+HO2<=>MP3OOH2J 1.000E+11 0.000 11750.0 ! Herbinet 2009
! CYCLIC ETHERS DECOMPOSITION
MPOM-3+OH<=>H2O+MPM*O3J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPOM-3+OH<=>H2O+MP3*OMJ 1.900E+08 1.610 -35.0 ! Herbinet 2009
MPOM-3+HO2<=>H2O2+MPM*O3J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MPOM-3+HO2<=>H2O2+MP3*OMJ 6.000E+04 2.600 13910.0 ! Herbinet 2009
C2H4+CHOCO2J<=>MPM*O3J 1.055E+11 0.000 7350.0 ! Herbinet 2009 (from MB MECHanism)
CH2O+CHOCH2CO<=>MP3*OMJ 2.000E+11 0.000 20090.0 ! Herbinet 2009 (Henry et al., 2003 ; adition of CH3 to o of CH2O)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! METHYLETHANOATE !!
!! LOW TEMPERATURE !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! O2 ADDITION
ME2J+O2<=>ME2O2 4.520E+12 0.000 0.0 ! Herbinet 2009
! HYDROPEROXYMETHYLPROPANOATE FORMATION REACTIONS
ME2O2+HO2<=>ME2OOH+O2 1.750E+11 0.000 1710.0 ! Herbinet 2009 ( Lightfoot et al., 1991)
ME2O2+H2O2<=>ME2OOH+HO2 2.410E+12 0.000 9940.0 ! Herbinet 2009 (Tsang and Hampson, 1986)
ME2O2+CH3O2<=>ME2O+CH3O+O2 1.400E+16 -1.610 1860.0 ! Herbinet 2009
! H ADDITION TO MEiO2
! MEiOOH DECOMPOSITION
ME2OOH<=>OH+ME2O 1.050E+16 0.000 41600.0 ! Herbinet 2009
CH3OCO+CH2O<=>ME2O 3.330E+10 0.000 6397.0 ! Herbinet 2009 ( Curran, 2006 C2H5+CH3CHO)
! MEiO2 ISOMERIZATIONS TO MEiJKO2H
ME2O2<=>ME2OOHMJ 9.376E+09 0.000 22350.0 !12-I 7P
! CYCLIC ETHERS FORMATION
ME2OOHMJ<=>MEOM-2+OH 9.375E+09 0.000 7000.0 ! Herbinet 2009 Subsituted Oxalane Formation
! SECOND O2 ADDITION
ME2OOHMJ+O2<=>ME2OOHMO2 7.540E+12 0.000 0.0 ! Herbinet 2009
! KETOHYDROPEROXIDES FORMATION
ME2OOHMO2<=>MEKET2M+OH 6.250E+09 0.000 19350.0 !23 7P
! KETOHYDROPEROXYDES DECOMPOSITION (2 STEPS)
! STEP 1
MEKET2M<=>OH+MEKET2MO 1.050E+16 0.000 41600.0 ! Herbinet 2009
! STEP 2
EAOJ2*O+CH2O<=>MEKET2MO 1.500E+11 0.000 11900.0 ! Herbinet 2009 (from MB MECHanism)
! CYCLIC ETHERS DECOMPOSITION
MEOM-2+OH<=>H2O+MEM*O2J 1.900E+08 1.610 -35.0 ! Herbinet 2009
MEOM-2+HO2<=>H2O2+MEM*O2J 6.000E+04 2.600 13910.0 ! Herbinet 2009
MEOM-2+OH<=>H2O+ME2*OMJ 1.900E+08 1.610 -35.0 ! Herbinet 2009
MEOM-2+HO2<=>H2O2+ME2*OMJ 6.000E+04 2.600 13910.0 ! Herbinet 2009
CH2CO+OCHO<=>MEM*O2J 1.000E+11 0.000 11900.0 !24b HugE MECHAnisM CH3O+CH2O
CH2O+HCOCO<=>ME2*OMJ 2.000E+11 0.000 20090.0 !25b HEnry ET All., 2003 AdiTiOn Of CH3 TO O Of CH2O
! OXIDATION REACTIONS
CO+OCHO<=>CHOCO2J 1.550E+06 2.020 5730.0 ! Herbinet 2009 (Glaude et al., 2005)
CO2+HCO<=>CHOCO2J 1.259E+13 0.000 42325.1 ! Herbinet 2009 (Henry et al., 2004)
CO2+HCO=EAOJ2*O 1.000E+11 0.000 39360.0 ! Herbinet 2009 (from MB mechanism)
CO+CH2CHO<=>CHOCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CH2CO+HCO<=>CHOCH2CO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (Curran 2006, addition of R. to C=C)
CO+HCO<=>HCOCO 8.800E+03 2.480 6130.0 ! Herbinet 2009 (addition of R. to C<=>C)
END