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A2NOx.inp
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A2NOx.inp
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!****************************************************************************
!
! HyChem model for Jet A POSF10325 (A2) NOx prediction
!
! The model combines the HyChem model of Jet A (Version 2.0)
! and the NOx chemistry by Glarborg et al., Prog. Energy Combust. Sci.,
! 67 (2018) 31-68.
!
! C. Saggese, K. Wan, R. Xu, Y. Tao, C.T. Bowman, J. Park, T. Lu, H. Wang,
! A physics-based approach to modeling real-fuel combustion chemistry -
! V. NOx formation from a typical Jet A, Combustion and flame
! 212 (2020) 270-278.
!
! Copyright © 2020 HyChem
!
!****************************************************************************
!
! HyChem model for Jet A POSF10325 (A2)
! Version 2.0 - High temperature chemistry
!
! H. Wang, R. Xu, K. Wang, C.T. Bowman, D.F. Davidson, R.K. Hanson,
! K. Brezinsky, F.N. Egolfopoulos, A physics-based approach to modeling
! real-fuel combustion chemistry - I. Evidence from experiments, and
! thermodynamic, chemical kinetic and statistical considerations,
! Combustion and Flame 193 (2018) 502-519.
!
! R. Xu, K. Wang, S. Banerjee, J. Shao, T. Parise, Y. Zhu, S. Wang,
! A. Movaghar, D.J. Lee, R. Zhao, X. Han, Y. Gao, T. Lu, K. Brezinsky,
! F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang,
! A physics-based approach to modeling real-fuel combustion chemistry -
! II. Reaction kinetic models of jet and rocket fuels,
! Combustion and Flame 193 (2018) 520-537.
!
! Please contact Hai Wang at haiwang@stanford.edu for questions and comments.
!
! Copyright © 2018 HyChem
!
!****************************************************************************
!
! Model description: Seven reaction steps to describe Jet A POSF10325 thermal
! decomposition and USC Mech IIa as the foundational fuel chemistry model.
! The cracked products considered are C2H4, H2, CH4, C3H6, 1-C4H8, i-C4H8,
! benzene, tuluene, CH3 and H. The oxidation kinetics of these cracking
! products are described by USC Mech IIa.
!
!****************************************************************************
ELEMENTS
O H C N AR HE
END
SPECIES
!
! Species in the HyChem Jet A model
!
POSF10325
C2H4 CH4 C3H6 iC4H8 C4H81 H2 C2H6 CO
C6H6 C2H2 C6H5CH3 C5H6 pC3H4 aC3H4 CH3 O2
C4H6 H OH HO2 N2 O H2O H2O2
C CH CH2 CH2* AR HCO CH2O CH3O
CH2OH CH3OH CO2 C2O C2H H2CC C2H3 C2H5
HCCO HCCOH CH2CO CH3CO CH2CHO CH2OCH CH3CHO CH2OCH2
C3H3 cC3H4 aC3H5 CH3CCH2 CH3CHCH nC3H7 iC3H7 C3H8
CH2CHCO C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3 C4H2 nC4H3 iC4H3
C4H4 nC4H5 iC4H5 C4H5-2 c-C4H5 C4H612 C4H6-2 C4H7
iC4H7 C4H82 pC4H9 sC4H9 iC4H9 tC4H9 C4H10 iC4H10
H2C4O C4H4O CH2CHCHCHO CH3CHCHCO C2H3CHOCH2
C4H6O23 CH3CHCHCHO C4H6O25 C5H4O C5H5O(1,3) C5H5O(2,4)
C5H4OH C5H5OH C5H5 lC5H7 C6H2 C6H3 l-C6H4 o-C6H4
C6H5 C6H5CH2 C6H5C2H C6H5O C6H5OH C6H4O2 C6H5CO C6H5CHO
C6H5CH2OH OC6H4CH3 HOC6H4CH3 C6H4CH3
iC4H7-1 C2C*CC C*C2CC C8H14
OH* CH* HE
!
! Species in the NOx model (Glarborg et al. PECS 2018)
!
NO NO2 HCN NH3 NH2 NH N NNH
N2H4 N2H3 N2H2 H2NN NH2OH H2NO HNOH HNO
HON HONO HNO2 NO3 HONO2 N2O HNC CN
HNCO HOCN HCNO NCO NCN HNCN NCNO NCNOH
HNCNH NCCN
!
CH3NO CH2NO C2H5NO CH3CHNO CH2CHNO CHCHNO CH3NO2 CH2NO2
C2H5NO2 CH2CH2NO2 CH3CHNO2 CH3ONO CH3ONO2 CH3CH2ONO CH3CH2ONO2
!
CH3NH2 CH2NH2 CH3NH CH2NH H2CN HCNH CH3CH2NH2 CH2CH2NH2
CH3CHNH2 CH3CH2NH CH2CHNH2 CH3CHNH CH2CHNH CH2CNH2 CH3CNH CH3CHN
CHCHNH2 CH3CN CHCNH2 CH2CNH CH2CHN CH2CHN(S) c-C2H3N CH2CN
CHCNH H2NCHO H2NCO CH3NHCH3 CH3NHCH2 CH3NCH3 CH3NCH2 CH2NCH2
CH3NCH
!
END
REACTIONS
!For ChemKin Pro users, please uncomment the following line and comment out the above "REACTIONS" line
!REACTIONS MAXSP=12
!
!
POSF10325 => 1.7426762C2H4+0.8190578C3H6+0.0871338iC4H8+0.2614014C4H81+0.17C6H6+0.1633333C6H5CH3+0.5H+1.5CH3 1.53E+27 -2.58 87697.0
POSF10325+H =>H2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 7.66E-02 4.76 1294.9
POSF10325+CH3=>1.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 3.17E-07 5.95 5748.4
POSF10325+OH =>H2O+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 2.96E+09 1.02 213.2
POSF10325+O2 =>HO2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 1.78E+15 0.06 44532.6
POSF10325+HO2=>H2O2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 6.98E+04 2.94 12810.0
POSF10325+O=>OH+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 8.94E+01 3.86 765.1
!
!
!
!
!****************************************************************************
!
! USC Mech ver 2.0a
! Modified by Hai Wang, September 2015
!
! Modified the reactions if iC4H7 and iC4H8
!
! Modified by Kun Wang, May 2016
!****************************************************************************
!
! USC Mech ver 2.0
! Release date: May 2007
!
! The reaction model includes the high-temperature chemistry of
! H2/CO/C1-C4 compounds.
!
! How to cite:
! Hai Wang, Xiaoqing You, Ameya V. Joshi, Scott G. Davis, Alexander Laskin,
! Fokion Egolfopoulos, and Chung K. Law, USC Mech Version II.
! High-Temperature Combustion Reaction Model of H2/CO/C1-C4 Compounds.
! http://ignis.usc.edu/USC_Mech_II.htm, May 2007.
!
!****************************************************************************
!
! Please contact Hai Wang at haiw@usc.edu for questions and comments
!
!***************************************************************************
! CO+OH, OH+HO2 and CO+HO2 Updated May 2007 by Xiaoqing You.
!***************************************************************************
! Last updated April 2005 for H2/CO Chemistry by Ameya Joshi
!****************************************************************************
! Revised H2/CO high temperature Combustion Mechanism
!
! Scott Davis, Ameya Joshi, and Hai Wang
!Department of Mechanical Engineering, University of Delaware, Neark, DE 19716
!
! January 2003
!
!****************************************************************************
!
! Added the mechanism of n-butane combustion
! Added the mechanism of benzene and toluene combustion
!
! Ameya Joshi and Hai Wang, October 2001
!
!****************************************************************************
! A Detailed Kinetic Model of 1,3-Butadiene Combustion
!
! Alexander Laskin and Hai Wang
!Department of Mechanical Engineering, University of Delaware, Neark, DE 19716
!
! Chung K. Law
!Department of Mechanical and Aerospace Engineering, Princeton University
!
! June 1999
!
!****************************************************************************
!
! Reference sources can be found at the end of the file.
!
!============================================================================
!
! USC Mech II below
!
! ---- Optimized H2/O2 mechanism ----
!
H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00
O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19
OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80
OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11
H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78
H2/0.0/ H2O/0.0/ CO2/0.0/ AR/0.63/
HE/0.63/
H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0
H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94
H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0
H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00
H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ AR/0.38/
HE/0.38/
O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00
H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ AR/0.7/
HE/0.7/
O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0
H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ AR/0.83/
HE/0.83/
H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00 TROE - Based on M=N2 * 1.10
LOW / 6.328E+19 -1.400 0.00 /
TROE/ 0.5 1E-30 1E+30 /
O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ AR/0.40/
HE/0.46/
H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80
OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50
LOW / 2.010E+17 -0.584 -2293.00 /!Fit 88ZEL/EWI and 92BAU/COB
TROE / 0.7346 94. 1756.00 5182.0 /!H2O=6xN2 88ZEL/EWI
H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ AR/0.7/
HE/0.7/
!
!
! Reactions of HO2
!
HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0
HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06
HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00
HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO
DUPLICATE
HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87
DUPLICATE
OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07
Duplicate
OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07
Duplicate
OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07
Duplicate
OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07
Duplicate
OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07
Duplicate
!
! Reactions of H2O2
!
H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50
H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM
H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM
H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU
DUPLICATE
H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU
DUPLICATE !2.2E14 MAX K
!
! Reactions of CO/CO2
!
CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76
LOW / 1.173E+24 -2.79 4191. /
H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ AR/0.7/
HE/0.7/
CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG
DUPLICATE
CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG
DUPLICATE
CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44
CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG
!
! Reactions of HCO
!
HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00
HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0
HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0
HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM
HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00
H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/
AR/0.7/
HE/0.7/
HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00
HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB
! ---- End of Optimized H2/O2 mechanism ----
!
!
! Reactions of CO/CO2 (See the H2/CO model above for additional reactions)
!
CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 !GRI
LOW / 5.070E+27 -3.420 84350.00 /
TROE/ 0.9320 197.00 1540.00 10300. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
!
! Reactions of C
!
C+OH = CO+H 5.000E+13 0.000 0.00 !GRI
C+O2 = CO+O 5.800E+13 0.000 576.00 !GRI
!
! Reactions of CH
!
CH+H = C+H2 1.100E+14 0.000 0.00 !GRI
CH+O = CO+H 5.700E+13 0.000 0.00 !GRI
CH+OH = HCO+H 3.000E+13 0.000 0.00 !GRI
CH+H2 = CH2+H 1.107E+08 1.790 1670.00 !GRI
CH+H2O = CH2O+H 5.710E+12 0.000 -755.00 !GRI
CH+O2 = HCO+O 3.300E+13 0.000 0.00 !GRI
CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.00 !GRI
LOW / 2.690E+28 -3.740 1936.00 /
TROE/ 0.5757 237.00 1652.0 5069.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH+CO2 = HCO+CO 3.400E+12 0.000 690.00 !GRI
!
! Reactions of HCO (See the H2/CO model above for additional reactions)
!
HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 !GRI
LOW / 1.350E+24 -2.570 1425.00 /
TROE/ 0.7824 271.0 2755.00 6570.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
!
! Reactions of CH2(triplet)
!
CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 !GRI
LOW / 3.200E+27 -3.140 1230.00 /
TROE/ 0.6800 78.00 1995.0 5590.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI
CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI
CH2+OH = CH+H2O 1.130E+07 2.000 3000.00 !GRI
CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI
CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI##
CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI##
CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI
CH2+C = C2H+H 5.000E+13 0.000 0.00 !GRI
CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 !GRI
LOW / 2.690E+33 -5.110 7095.00 /
TROE/ 0.5907 275.0 1226.00 5185.00 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH2+CH = C2H2+H 4.000E+13 0.000 0.00 !GRI
CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI
!
! Reactions of CH2(singlet)
!
CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI
CH2*+AR = CH2+AR 9.000E+12 0.000 600.00 !GRI
CH2*+H = CH+H2 3.000E+13 0.000 0.00 !GRI
CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI
CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI
CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI
CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI
CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI
CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI
CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.00 !GRI
LOW / 2.700E+38 -6.300 3100.00 /
TROE/ 0.1507 134.00 2383.0 7265.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
HE/0.7/
CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI
CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI
CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI
CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI
!
! Reactions of CH2O
!
CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.00 !GRI
LOW / 1.270E+32 -4.820 6530.00 /
TROE/ 0.7187 103.00 1291.00 4160.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
HE/0.7/
CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 !GRI
LOW / 2.200E+30 -4.800 5560.00 /
TROE/ 0.7580 94.00 1555.0 4200.00 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
HE/0.7/
CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI
CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI
CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI
CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI
CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI
CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.00 !GRI
!
! Reactions of CH3
!
CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 !GRI
LOW / 2.477E+33 -4.760 2440.00 /
TROE/ 0.7830 74.00 2941.00 6964.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI
CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.00 !GRI
LOW / 2.700E+38 -6.300 3100.00 /
TROE/ 0.2105 83.5 5398.00 8370.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
HE/0.7/
CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI
CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI
CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI
CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI
CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI
CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI
CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI
CH3+C = C2H2+H 5.000E+13 0.000 0.00 !GRI
CH3+CH = C2H3+H 3.000E+13 0.000 0.00 !GRI
CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI
CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI
CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI
CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI
CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 !GRI
LOW / 1.770E+50 -9.670 6220.00 /
TROE/ 0.5325 151.0 1038.00 4970.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI
CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated
CH3+C2H = C3H3+H 2.41E+13 0.0 0.0 !86TSA/HAM
!
! Reactions of CH3O
!
CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.00 !GRI
LOW / 8.600E+28 -4.000 3025.00 /
TROE/ 0.8902 144.0 2838.00 45569.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
HE/0.7/
CH3O+H = CH2OH+H 3.400E+06 1.600 0.00 !GRI
CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI
CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI
CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI
CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI
CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI
CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI
!
! Reactions of CH2OH
!
CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.00 !GRI
LOW / 3.000E+31 -4.800 3300.00 /
TROE/ 0.7679 338.00 1812.0 5081.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
CH2OH+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI
CH2OH+H = CH3+OH 1.200E+13 0.000 0.00 !GRI
CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.00 !GRI
CH2OH+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI
CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI
CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.00 !GRI
!
! Reactions of CH4
!
CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI
CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI
CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI
CH4+CH = C2H4+H 6.000E+13 0.000 0.00 !GRI
CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI
CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI
CH4+C2H = C2H2+CH3 1.810E+12 0.0 500.0 !86TSA/HAM
!
! Reactions of CH3OH
!
CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.00 !GRI
CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.00 !GRI
CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.00 !GRI
CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.00 !GRI
CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.00 !GRI
CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.00 !GRI
CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.00 !GRI
CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.00 !GRI
!
! Reactions of C2H
!
C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.00 !GRI
LOW / 3.750E+33 -4.800 1900.00 /
TROE/ 0.6464 132.00 1315.00 5566.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
C2H+O = CH+CO 5.000E+13 0.000 0.00 !GRI
C2H+OH = H+HCCO 2.000E+13 0.000 0.00 !GRI
C2H+O2 = HCO+CO 5.000E+13 0.000 1500.00 !GRI
C2H+H2 = H+C2H2 4.900E+05 2.500 560.00 !GRI
!
! Reactions of C2O
!
C2O+H = CH+CO 5.000E+13 0.000 0.00 !92MIL/MEL
C2O+O = CO+CO 5.000E+13 0.000 0.00 !92MIL/MEL
C2O+OH = CO+CO+H 2.000E+13 0.000 0.00 !92MIL/MEL
C2O+O2 = CO+CO+O 2.000E+13 0.000 0.00 !92MIL/MEL
!
! Reactions of HCCO
!
HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI
HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI
HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI
HCCO+CH = C2H2+CO 5.000E+13 0.000 0.00 !GRI
HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI
HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI
HCCO+OH = C2O+H2O 3.000E+13 0.000 0.00 !92MIL/MEL
!
! Reactions of C2H2
!
C2H2 (+M) = H2CC (+M) 8.000E+14 -0.520 50750.00 !99LAS/WAN
LOW / 2.450E+15 -0.640 49700.00 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/C2H2/2.5/ C2H4/2.5/
AR/0.7/
HE/0.7/
C2H3 (+M) = C2H2+H (+M) 3.860E+08 1.620 37048.2 !96KNY/SLA
LOW / 2.565E+27 -3.400 35798.72 /
TROE/ 1.9816 5383.7 4.2932 -0.0795 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/
C2H4/3.00/
HE/0.7/
C2H2+O = C2H+OH 4.600E+19 -1.410 28950.00 !GRI
C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio)
C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio)
C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI
C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.00 !GRI
C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.00 !GRI
C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI
C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated
C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA
C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE
C2H2+C2H = C4H2+H 9.600E+13 0.000 0.00 !91SHI/MIC, 92KOS/FUK, 93FAR/MOR
C2H2+C2H (+M) = nC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN
LOW /1.240E+31 -4.718 1871.00 /
TROE /1.0 100. 5613. 13387. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
C2H2/2.5/ C2H4/2.5/
AR/0.7/ HE/0.7/
C2H2+C2H (+M) = iC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN
LOW /1.240E+31 -4.718 1871.00 /
TROE /1.0 100. 5613. 13387. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
C2H2/2.5/ C2H4/2.5/
AR/0.7/ HE/0.7/
C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL
!
!C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm
C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm
!C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm
!C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm
!C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm
!C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm
!
!C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm
C2H2+CH3 = aC3H4+H 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm
!C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm
!C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm
!C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm
!C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm
!
!C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm
C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm
!C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm
!C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm
!C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm
!C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm
!
!C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm
C2H2+CH3 = CH3CHCH 3.20E+35 -7.76 13300.0 !99DAV/LAW RRKM 1 atm
!C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm
!C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm
!
!C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm
C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm
!C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm
!C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm
!C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm
!C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm
!
! Reactions of Vinylidene
!
H2CC+H = C2H2+H 1.000E+14 0.000 0.00 !Estimated
H2CC+OH = CH2CO+H 2.000E+13 0.000 0.00 !Estimated
H2CC+O2 = HCO+HCO 1.000E+13 0.000 0.00 !99LAS/WAN
H2CC+C2H2 (+M) = C4H4 (+M) 3.500E+05 2.055 -2400.00 !99LAS/WAN
LOW /1.400E+60 -12.599 7417.00 /
TROE /0.980 56.0 580.0 4164.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
C2H2/3.00/ C2H4/3.00/
AR/0.7/ HE/0.7/
H2CC+C2H4 = C4H6 1.00E+12 0.0 0.0 !Estimated
!
! Reactions of CH2CO/HCCOH
!
CH2CO+H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 !calculated RRKM
LOW /3.800E+41 -7.640 11900.00 /
TROE /0.337 1707. 3200. 4131. /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
HE/0.7/
CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI
CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM
CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI
CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI
CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI
HCCOH+H = CH2CO+H 1.000E+13 0.000 0.00 !GRI
!
! Reactions of C2H3
!
C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 !GRI1.2
LOW / 1.400E+30 -3.860 3320.00 /
TROE/ 0.7820 207.50 2663.00 6095.00/
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
C2H2/3.00/ C2H4/3.00/
HE/0.7/
C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM
C2H3+H = H2CC+H2 6.000E+13 0.000 0.00 !Estimated
C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM
C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM
C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM
C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA
C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA
C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA
C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated
C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM
C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM
C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM
C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM
C2H3+CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 !86TSA/HAM
LOW / 4.270E+58 -11.940 9769.80 /
TROE / 0.175 1340.6 60000.0 10139.8 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
HE/0.7/
C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM
!
!C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM WAN/FRE
!C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM WAN/FRE
!C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM WAN/FRE
C2H3 + C2H2 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr RRKM WAN/FRE
!C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM WAN/FRE
!
!C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM WAN/FRE
!C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM WAN/FRE
!C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM WAN/FRE
C2H3 + C2H2 = nC4H5 9.30E+38 -8.76 12000. ! 760 Torr RRKM WAN/FRE
!C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM WAN/FRE
!
!C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM WAN/FRE
!C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM WAN/FRE
!C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM WAN/FRE
C2H3 + C2H2 = iC4H5 1.60E+46 -10.98 18600. ! 760 Torr RRKM WAN/FRE
!C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM WAN/FRE
!
!C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr WAN/FRE
!C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr WAN/FRE
C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 760 Torr WAN/FRE
!
!C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr WAN/FRE
!C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr WAN/FRE
C2H3 + C2H3 = iC4H5 + H 1.20E+22 -2.44 13654. ! RRKM 760 Torr WAN/FRE
!
!C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr WAN/FRE
!C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr WAN/FRE
C2H3 + C2H3 = nC4H5 + H 2.40E+20 -2.04 15361. ! RRKM 760 Torr WAN/FRE
!
C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB
!
! Reactions of CH2CHO
!
!CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm
!CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm
CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm
!CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm
!
CH2CHO+H (+M) = CH3CHO (+M) 1.000E+14 0.000 0.00 !Calculated RRKM
LOW /5.200E+39 -7.297 4700.00 /
TROE /0.55 8900. 4350. 7244. /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/
AR/0.7/
HE/0.7/
CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated
CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated
CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT
CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT
CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT
CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB
CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB
!
! Reactions of CH3CO
!
CH3+CO (+M) = CH3CO (+M) 4.850E+07 1.650 6150.00 !kinf, RRKM
LOW /7.800E+30 -5.395 8600.00 /
TROE /0.258 598. 21002. 1773. /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/
HE/0.7/
CH3CO+H (+M) = CH3CHO (+M) 9.600E+13 0.000 0.00 !86TSA/HAM
LOW /3.850E+44 -8.569 5500.00 /
TROE /1.0000 2900. 2900. 5132. /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/
AR/0.7/
HE/0.7/
CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM
CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB
CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB
CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM
CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM
CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM
CH3CO+H2O2 = CH3CHO+HO2 1.800E+11 0.000 8226.00 !86TSA/HAM
!
! Reactions of CH3CHO
!
CH3 + HCO (+M) = CH3CHO (+M) 1.800E+13 0.000 0.00 ! TS1, RRKM
LOW / 2.200E+48 -9.588 5100.00 /
TROE / 0.6173 13.076 2078. 5093. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
C2H2/3.00/ C2H4/3.00/
AR/0.7/ HE/0.7/
CH3CHO+H = CH3CO+H2 4.100E+09 1.160 2400.00 !92BAU/COB
CH3CHO+H = CH4+HCO 5.000E+10 0.0 00.00 !67LAM/CHR
CH3CHO+O = CH3CO+OH 5.800E+12 0.000 1800.00 !92BAU/COB
CH3CHO+OH = CH3CO+H2O 2.350E+10 0.730 -1110.00 !92BAU/COB
CH3CHO+CH3 = CH3CO+CH4 2.000E-06 5.600 2460.00 !92BAU/COB
CH3CHO+HCO = CO+HCO+CH4 8.000E+12 0.000 10400.00 !NIST DB
CH3CHO+O2 = CH3CO+HO2 3.000E+13 0.000 39100.00 !92BAU/COB
!
! Reactions of CH2OCH2 (ethylene oxide)
!
CH2OCH2 = CH3+HCO 3.630E+13 0.000 57200.00 !83LIF/BEN
CH2OCH2 = CH3CHO 7.260E+13 0.000 57200.00 !83LIF/BEN
CH2OCH2 = CH4+CO 1.210E+13 0.000 57200.00 !83LIF/BEN
CH2OCH2+H = CH2OCH+H2 2.000E+13 0.000 8300.00 !83LIF/BEN
CH2OCH2+H = C2H3+H2O 5.000E+09 0.000 5000.00 !83LIF/BEN
CH2OCH2+H = C2H4+OH 9.510E+10 0.000 5000.00 !83LIF/BEN
CH2OCH2+O = CH2OCH+OH 1.910E+12 0.000 5250.00 !78BOG/HAN
CH2OCH2+OH = CH2OCH+H2O 1.780E+13 0.000 3610.00 !84BOL/KEE
CH2OCH2+CH3 = CH2OCH+CH4 1.070E+12 0.000 11830.00 !84BOL/KEE
!
! Reactions of CH2OCH
!
CH2OCH+M = CH3+CO+M 3.160E+14 0.000 12000.00 !84BOL/KEE
CH2OCH+M = CH2CHO+M 5.000E+09 0.000 0.00 !96WUR/McG
CH2OCH+M = CH2CO+H+M 3.000E+13 0.000 8000.00 !83LIF/BEN
!
! Reactions of C2H4
!
C2H4(+M) = H2+H2CC(+M) 8.000E+12 0.440 88770.00 !GRI###
LOW / 7.000E+50 -9.310 99860.00 /
TROE / 0.7345 180.0 1035.00 5417.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
!C2H4(+M)=H2+H2CC(+M) 3.90E+15 0 87060 !F=2 Gorin 50%
! LOW /3.71E+16 0 67816./ !F=2 RDH12
! TROE/ 1 500 5.00E+04 5000/ ! Lindemann
! AR/.7/ CO/1.5/ CO2/2./ H2O/6./
! CH4/2./ CH2O/2.5/ C2H6/3./ CH3OH/3./ !generic efficiencies
C2H4+H(+M) = C2H5(+M) 1.37E+09 1.463 1355. !F=2 MK04, corrected from initial USC Mech II
LOW /2.90E+39 -6.642 5769./ ! MK04
TROE/1.569 -9147 299 152.4/
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN
C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR
C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR
C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR
C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1
C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated
C2H4+CH = aC3H4+H 3.000E+13 0.000 0.00 !Estimated
C2H4+CH = pC3H4+H 3.000E+13 0.000 0.00 !Estimated
C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated
C2H4+CH2* = H2CC+CH4 5.000E+13 0.000 0.00 !Estimated
C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated
C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI
C2H4+CH3 = nC3H7 3.300E+11 0.00 7700.0 !KP
C2H4+C2H = C4H4+H 1.200E+13 0.000 0.00 !86TSA/HAM
C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM
!
!C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf
!C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm
C2H4+C2H3 = C4H7 7.93E+38 -8.47 14220.0 !97WAN/FRE RRKM 1 atm
!C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm
!
C2H4+HO2 = CH2OCH2+OH 2.820E+12 0.000 17100.00 !92BAU/COB
!
! Reactions of C2H5
!
C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 !GRI
LOW / 1.990E+41 -7.080 6685.00 /
TROE / 0.8422 125.0 2219.00 6882.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI
C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM
C2H5+O = CH3CHO+H 8.020E+13 0.000 0.00 !86TSA/HAM
C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA
C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM
C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM
C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM
C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM
C2H5+CH3(+M) = C3H8(+M) 4.90E+14 -0.50 0.0 !88TSA
LOW / 6.80E+61 -13.42 6000.0 /
TROE / 1.000 1000.0 1433.9 5328.8 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
HE/0.7/
C2H5+C2H3(+M) = C4H81(+M) 1.50E+13 0.00 0.0 !86TSA/HAM
LOW / 1.55E+56 -11.79 8984.5 /
TROE / 0.198 2277.9 60000.0 5723.2 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
HE/0.7/
!C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm
C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm
!C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm
!
! Reactions of C2H6
!
C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI
C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI
C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI
C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI
C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI
!
!
! Reactions of C3H2
!
!C2H2 + CH = C3H2 + H 3.00E+13 0.0 0.
!C3H2 + O = C2H2 + CO 6.80E+13 0.0 0.
!C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0.
!C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000.
!C3H2 + CH = C4H2 + H 5.00E+13 0.0 0.
!C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0.
!C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0.
!C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0.
!C3H2 + H = C3H3 1.00E+13 0.0 0.
!C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000.
!C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0.
!C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720.
!C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0.
! Reactions of C3H3
!
C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated
C3H3+H = aC3H4 2.50E+12 0.0 0.0 !Estimated
C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 !89MIL/BOW
C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT
C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated
C3H3+HO2 = aC3H4+O2 3.00E+11 0.0 0.0 !99DAV/LAW
C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW
C3H3+HCO = aC3H4+CO 2.50E+13 0.0 0.0 !Estimated
C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated
C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 !Estimated
C3H3+CH = iC4H3+H 5.00E+13 0.0 0.0 !Estimated
C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 !92MIL/MEL
C3H3+CH3 (+M) = C4H612 (+M) 1.50E+12 0.0 0.0 !97WAN/FRE
LOW /2.60E+57 -11.94 9770.0 /
TROE /0.175 1340.6 60000.0 9769.8 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
HE/0.7/
C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN
C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE
C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE
C3H3+C4H4 = C6H5CH2 6.53E+5 1.28 -4611.0 !97JON/BAC
C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 != C3H3+C4H4
!
! Reactions of aC3H4
!
aC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !99DAV/LAW
!
!aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm
aC3H4+H = CH3CHCH 5.40E+29 -6.09 16300.0 !99DAV/LAW RRKM 1 atm
!aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm
!aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm
!
!aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm
aC3H4+H = CH3CCH2 9.46E+42 -9.43 11190.0 !99DAV/LAW RRKM 1 atm
!aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm
!aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm
!aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm
!aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm
!
!aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm
aC3H4+H = aC3H5 1.52E+59 -13.54 26949.0 !99DAV/LAW RRKM 1 atm
!aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm
!aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm
!aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm
!aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm
!
aC3H4+O = C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW
aC3H4+OH = C3H3+H2O 5.30E+06 2.0 2000.0 !97WAN/FRE
aC3H4+CH3 = C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER
!aC3H4+CH3 = iC4H7 2.00E+11 0.00 7500.0 ! PW P
aC3H4+CH3 = iC4H7 4.95E+46 -10.415 22655. !2.37E+11 0.00 4968.0 !Kun updated From Tsang 1973 A*1.5
aC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !97WAN/FRE
!
! Reactions of pC3H4
!
!pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf
!pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm
!pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm
pC3H4 = cC3H4 1.20E+44 -9.92 69250.0 !99DAV/LAW RRKM 1 atm
!pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm
!pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm
!pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm
!pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm
!
!pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm
!pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm
pC3H4 = aC3H4 5.15E+60 -13.93 91117.0 !99DAV/LAW RRKM 1 atm
!pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm
!pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm
!pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm
!pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm
!
!pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm
pC3H4+H = aC3H4+H 6.27E+17 -0.91 10079.0 !99DAV/LAW RRKM 1 atm
!pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm
!pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm
!pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm
!pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm
!
!pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm
pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm
!pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm
!pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm
!pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm
!pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm
!
!pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm
pC3H4+H = CH3CHCH 5.50E+28 -5.74 4300.0 !99DAV/LAW RRKM 1 atm
!pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm
!pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm
!
!pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm
pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm
!pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm
!pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm
!pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm
!pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm
!
pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE
pC3H4+C3H3 = aC3H4+C3H3 6.14E+06 1.74 10450. !Estimated
pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU#
pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU#
pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW
pC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !Estimated
pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER
!
! Reactions of cC3H4
!
!cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf
!cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm
!cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm
cC3H4 = aC3H4 4.89E+41 -9.17 49594.0 !99DAV/LAW RRKM 1 atm
!cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm
!cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm
!cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm
!cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm
!
! Reactions of allyl
!
aC3H5+H(+M) = C3H6(+M) 2.00E+14 0.00 0.0 !91TSA
LOW / 1.33E+60 -12.00 5967.8 /
TROE / 0.020 1096.6 1096.6 6859.5 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
HE/0.7/
!
aC3H5+H = aC3H4+H2 1.80E+13 0.00 0.0 !91TSA
aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA
!
!aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm
aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm
!aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm
!
aC3H5+OH = aC3H4+H2O 6.00E+12 0.00 0.0 !91TSA
!
aC3H5+O2 = aC3H4+HO2 4.99E+15 -1.40 22428.0 !93BOZ/DEA RRKM 1 atm
!aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm
!
aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm
!aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm
!
aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm
!aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm
!
aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB
aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB
aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA
!
aC3H5+CH3(+M) = C4H81(+M) 1.00E+14 -0.32 -262.3 !91TSA
LOW / 3.91E+60 -12.81 6250.0 /
TROE / 0.104 1606.0 60000.0 6118.4 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
HE/0.7/
aC3H5+CH3 = aC3H4+CH4 3.00E+12 -0.32 -131.0 !91TSA !
!aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm
aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm
!aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm
!aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm
!aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm
!aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm
!
!aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm
aC3H5 = CH3CHCH 5.00E+51 -13.02 73300.0 !99DAV/LAW RRKM 1 atm
!aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm
!aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm
!
!aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA
aC3H5+C2H2 = lC5H7 8.38E+30 -6.242 12824.0 !90DEAN
!
! Reactions of CH3CCH2
!
!CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm
CH3CCH2 = CH3CHCH 1.50E+48 -12.71 53900.0 !99DAV/LAW RRKM 1 atm
!CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm
!CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm
!
CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW
CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated
CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated
CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW
CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated
CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated
CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW
CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P
!
! Reactions of CH3CHCH
!
CH3CHCH+H = pC3H4+H2 3.34E+12 0.00 0.0 ! = CH3CCH2+H
CH3CHCH+O = C2H4+HCO 6.00E+13 0.00 0.0 !Estimated
CH3CHCH+OH = C2H4+HCO+H 5.00E+12 0.00 0.0 !Estimated
CH3CHCH+O2 = CH3CHO+HCO 1.00E+11 0.00 0.0 != CH3CCH2+O2