!**************************************************************************** ! ! 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. ! !============================================================================ ELEMENTS O H C N AR END SPECIES ! AR N2 ! HE ! H O OH HO2 H2 H2O H2O2 O2 ! C CH CH2 CH2* CH3 CH4 HCO CH2O CH3O CH2OH CH3OH CO CO2 C2O ! C2H C2H2 H2CC C2H3 C2H4 C2H5 C2H6 HCCO HCCOH CH2CO CH3CO CH2CHO CH2OCH CH3CHO CH2OCH2 ! !bi-C6H5CH2 !C6H5C6H5 !C10H8 ! !CH2 - triplet methylene !CH2* - singlet methylene !H2CC - vinylidene !aC3H5 - allyl !CH3CCH2 - CH3-*C=CH2 !CH3CHCH - CH3-CH=CH* !nC3H7 - CH3-CH2-CH2* !iC3H7 - CH3-*CH-CH3 !CH2OCH - CH2OCH* radical of ethylene oxide !nC4H3 - *CH=CH-CCH !iC4H3 - CH2C*-CCH !nC4H5 - *CH=CH-CH=CH2 !iC4H5 - CH2=C*-CH=CH2 !iC4H7 2-methylpropen-3-yl H2C=C(CH3)(CH2) ! C4H10 n-butane CH3CH2CH2CH3 ! iC4H10 i-butane CH(CH3)3 ! pC4H9 1-butyl CH3CH2CH2CH2 ! sC4H9 2-butyl CH3CH2CHCH3 ! tC4H9 t-butyl C(CH3)3 ! iC4H9 i-butyl CH2CH(CH3)2 ! C4H81 1-butene CH3CH2CHCH2 ! C4H82 2-butene CH3CHCHCH3 ! iC4H8 i-butene H2C=C(CH3)2 !C4H5-2 - CH3-CC-*CH2 !C4H7 - *CH2-CH2-CH=CH2 !CH2CHCO - CH2=CH-*CO !C5H5 - cyclopentadienyl !CH2CHCHCHO - *CH2-CH=CH-CHO !CH3CHCHCO - CH3-CH=CH-*CO !C6H3 - *CH=CH-CC-CCH !C6H5 - phenyl !C5H5O - cyclopentadienyloxy radical !C5H4OH - cyclopentadienolyl radical !C6H5CH2 - benzyl !C6H5O - phenoxy radical !CH2OCH2 - ethylene oxide !C4H6 - 1,3-butadiene !C4H612 - 1,2-butadiene !C4H6-2 - 2-butyne !C4H81 - 1-butene !C2H3CHO - acrolein !CH3CHOCH2 - propylene oxide !CH3COCH3 - acetone !C5H6 - cyclopentadiene !H2C4O - CH2=C=C=C=O !C4H4O - furan !C2H3CHOCH2 - ethenyloxirane !C4H6O23 - 2,3-dihydrofuran !CH3CHCHCHO - crotonaldehyde !C4H6O25 - 2,5-dihydrofuran !l-C6H4 - CH2=CH-CC-CCH !o-C6H4 - benzyne !C6H6 - benzene !C5H4O - 2,4-cyclopentadiene, 1-one !C6H5CH3 - toluene !C6H5OH - phenol !C6H5C2H - phenylacetylene !C6H5C2H3 - styrene !C10H8 - naphthalene !C5H5CH3 - methylcyclopentadiene !C5H4CH2 - fulvene REACTIONS ! ---- Optimized H2/O2 mechanism ---- H+O2<=>O+OH 1.040E+14 0.000 15310.00 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) 1.5E12 0.600 0 ! RAS/GLA08a MUE/DRY98 LOW / 3.5E16 -0.41 -1116 / ! TROE / 0.5 1.0E-30 1.0E30 / ! N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ ! H+O2(+AR)=HO2(+AR) 1.5E12 0.600 0 ! RAS/GLA08a MUE/DRY98 LOW / 9.04E19 -1.500 490 / ! TROE / 0.5 1.0E-30 1.0E30 / ! H+O2(+N2)=HO2(+N2) 1.5E12 0.600 0 ! RAS/GLA08a LI/DRY04 LOW / 6.37E20 -1.720 520 / ! TROE / 0.8 1.0E-30 1.0E30 / 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 1.600E+13 0.000 -448.00 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 -40.000 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) 1.8E10 0.000 2384 ! RAS/GLA08a MUL/DRY99 LOW /1.35E24 -2.79 4191/ ! TROE /1.0 1E-30 1E30 1E30/ ! H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! CO+OH=CO2+H 8.0E10 0.000 0 ! RAS/GLA08a (1 bar, 300CH2+O2 3.130E+13 0.000 0.00 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/ 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/ 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/ 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/ CH3+O = CH2O+H 6.700E+13 0.000 0.00 CH3+O = CO+H2+H 1.700E+13 0.000 0.00 CH3+OH(+M)<=>CH3OH(+M) 6.210E+13 -0.018 -33.00 LOW / 7.240E+36 -6.000 3226.00/ TROE/ 0.1855 156.00 1675.00 4530.00 / H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ CH2O/2.50/ CH3OH/3.00/ C2H6/3.00/ 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 2.0E13 0.000 1075 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 2CH3(+M)<=>C2H6(+M) 2.120E+16 -0.970 620.00 LOW / 1.770E+50 -9.670 6220.00/ TROE/ 0.5325 151.00 1038.00 4970.00 / O2/1.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/1.99/ CH2O/2.50/ CH3OH/3.00/ C2H6/3.00/ CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated ! 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/ 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/ 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 4.400E+05 2.500 6620.00 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/ 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/ 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/ 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 ! 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 ! 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/ 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/ 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+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM 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/ 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/ 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/ 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/ 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/ C2H4+H(+M)<=>C2H5(+M) 1.232E+09 1.463 1355.00 LOW / 2.900E+39 -6.642 5769.00/ TROE/ 1.5690 -9147.00 299.00 152.40 / N2/0.86/ H2O/4.92/ CO/1.50/ CO2/2.00/ CH4/2.00/ CH2O/2.50/ CH3OH/3.00/ C2H6/3.00/ 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+CH2* = H2CC+CH4 5.000E+13 0.000 0.00 !Estimated C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM 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/ 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 ! Reactions of C2H6 ! C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI C2H6+O<=>OH+C2H5 1.763E+05 2.800 5803.00 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 END