diff --git a/USC_MECH_II/USC_Mech_ver_II.txt b/USC_MECH_II/USC_Mech_ver_II.txt new file mode 100644 index 0000000..6f39c71 --- /dev/null +++ b/USC_MECH_II/USC_Mech_ver_II.txt @@ -0,0 +1,1786 @@ +!**************************************************************************** +! +! 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 +! + C3H3 pC3H4 aC3H4 cC3H4 aC3H5 CH3CCH2 CH3CHCH + C3H6 nC3H7 iC3H7 C3H8 + CH2CHCO C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3 +! + C4H2 nC4H3 iC4H3 C4H4 nC4H5 iC4H5 C4H5-2 c-C4H5 + C4H6 C4H612 C4H6-2 C4H7 iC4H7 C4H81 C4H82 iC4H8 + pC4H9 sC4H9 iC4H9 tC4H9 C4H10 iC4H10 +! + H2C4O C4H4O CH2CHCHCHO CH3CHCHCO C2H3CHOCH2 + C4H6O23 CH3CHCHCHO C4H6O25 +! + C5H4O C5H5O-13 C5H5O-24 C5H4OH C5H5OH C5H5 C5H6 + lC5H7 +! + C6H2 C6H3 l-C6H4 o-C6H4 C6H5 C6H6 +! + C6H5CH2 C6H5CH3 C6H5C2H C6H5O C6H5OH C6H4O2 + C6H5CO C6H5CHO C6H5CH2OH OC6H4CH3 HOC6H4CH3 + C6H4CH3 +! +!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 +END +REACTIONS +! ---- 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 -40.000 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) 1.362E+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/ + 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/ +! +! 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/ + 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 / +! +! 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/ + 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/ + 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/ + 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 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/ + 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/ + 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/ + 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 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/ + 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 + 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/ + 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/ + 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/ + 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/ + 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+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/ + 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/ + 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) 1.367E+09 1.463 1355.00 !04-MIL-KLI + LOW / 2.027E+39 -6.642 5769.00 / + TROE / -0.569 299.0 9147.0 -152.40 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/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/ + 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/ + 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/ +!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/ + 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+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/ +! + 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/ + 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 + CH3CHCH+HO2 = C2H4+HCO+OH 2.00E+13 0.00 0.0 != CH3CCH2+HO2 + CH3CHCH+HCO = C3H6+CO 9.00E+13 0.00 0.0 != CH3CCH2+HCO + CH3CHCH+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 != CH3CCH2+CH3 +! +! Reactions of C3H6 +! + C3H6+H(+M) = nC3H7(+M) 1.33E+13 0.00 3260.7 !91TSA + LOW / 6.26E+38 -6.66 7000.0 / + TROE / 1.000 1000.0 1310.0 48097.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + C3H6+H(+M) = iC3H7(+M) 1.33E+13 0.00 1559.8 !91TSA + LOW / 8.70E+42 -7.50 4721.8 / + TROE / 1.000 1000.0 645.4 6844.3 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +! +!C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm + C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm +!C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm +! + C3H6+H = aC3H5+H2 1.73E+05 2.50 2490.0 !91TSA + C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA + C3H6+H = CH3CHCH+H2 8.04E+05 2.50 12283.0 !91TSA + C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA + C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA + C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA + C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA + C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA + C3H6+O = CH3CHCH+OH 1.21E+11 0.70 8960.0 !91TSA + C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA + C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA + C3H6+OH = CH3CHCH+H2O 2.14E+06 2.00 2778.0 !91TSA + C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA + C3H6+CH3 = aC3H5+CH4 2.20E+00 3.50 5675.0 !91TSA + C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA + C3H6+CH3 = CH3CHCH+CH4 1.35E+00 3.50 12848.0 !91TSA + C3H6+C2H3 = C4H6+CH3 7.23E+11 0.0 5000.0 !91TSA + C3H6+HO2 = CH3CHOCH2+OH 1.09E+12 0.00 14200.00 !85BAL/HIS +! +! Reactions of C2H3CHO +! + C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H + C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O + C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O + C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH + C2H3CHO+CH3 = CH2CHCO+CH4 2.00E+13 0.000 11000.00 !Estimated + C2H3CHO+C2H3 = C4H6+HCO 2.80E+21 -2.440 14720.00 != C2H4+C2H3 +! +! Reactions of CH2CHCO +! + CH2CHCO = C2H3+CO 1.00E+14 0.000 27000.00 !Estimated + CH2CHCO+H = C2H3CHO 1.00E+14 0.000 00.00 !Estimated +! +! Reactions of CH3CHOCH2 +! + CH3CHOCH2 = CH3CH2CHO 1.840E+14 0.000 58500.00 !77FLO + CH3CHOCH2 = C2H5+HCO 2.450E+13 0.000 58500.00 !94LIF/TAM + CH3CHOCH2 = CH3+CH2CHO 2.450E+13 0.000 58800.00 !94LIF/TAM + CH3CHOCH2 = CH3COCH3 1.010E+14 0.000 59900.00 !77FLO + CH3CHOCH2 = CH3+CH3CO 4.540E+13 0.000 59900.00 !94LIF/TAM +! +! Reactions of iC3H7 +! + iC3H7+H(+M) = C3H8(+M) 2.40E+13 0.00 0.0 !88TSA + LOW / 1.70E+58 -12.08 11263.7 / + TROE / 0.649 1213.1 1213.1 13369.7 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +!iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm + iC3H7+H = CH3+C2H5 1.40E+28 -3.94 15916.0 !88TSA RRKM 1 atm +!iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm +! + iC3H7+H = C3H6+H2 3.20E+12 0.00 0.0 !88TSA + iC3H7+O = CH3CHO+CH3 9.60E+13 0.00 0.0 !88TSA + iC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA + iC3H7+O2 = C3H6+HO2 1.30E+11 0.00 0.0 !88TSA + iC3H7+HO2 = CH3CHO+CH3+OH 2.40E+13 0.00 0.0 !88TSA + iC3H7+HCO = C3H8+CO 1.20E+14 0.00 0.0 !88TSA + iC3H7+CH3 = CH4 + C3H6 2.20E+14 -0.68 0.0 !88TSA +! +! Reactions of nC3H7 +! + nC3H7+H(+M) = C3H8(+M) 3.60E+13 0.00 0.0 !88TSA + LOW / 3.01E+48 -9.32 5833.6 / + TROE / 0.498 1314.0 1314.0 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +!nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm + nC3H7+H = C2H5+CH3 3.70E+24 -2.92 12505.0 !88TSA RRKM 1 atm +!nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm +! + nC3H7+H = C3H6+H2 1.80E+12 0.00 0.0 !88TSA + nC3H7+O = C2H5+CH2O 9.60E+13 0.00 0.0 !88TSA + nC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA + nC3H7+O2 = C3H6+HO2 9.00E+10 0.00 0.0 !88TSA + nC3H7+HO2 = C2H5+OH+CH2O 2.40E+13 0.00 0.0 !88TSA + nC3H7+HCO = C3H8+CO 6.00E+13 0.00 0.0 !88TSA + nC3H7+CH3 = CH4+C3H6 1.10E+13 0.00 0.0 !88TSA +! +! Reactions of C3H8 +! + C3H8+H = H2+nC3H7 1.30E+06 2.54 6756.0 !88TSA + C3H8+H = H2+iC3H7 1.30E+06 2.40 4471.0 !88TSA + C3H8+O = nC3H7+OH 1.90E+05 2.68 3716.0 !88TSA + C3H8+O = iC3H7+OH 4.76E+04 2.71 2106.0 !88TSA + C3H8+OH = nC3H7+H2O 1.40E+03 2.66 527.0 !88TSA + C3H8+OH = iC3H7+H2O 2.70E+04 2.39 393.0 !88TSA + C3H8+O2 = nC3H7+HO2 4.00E+13 0.00 50930.0 !88TSA + C3H8+O2 = iC3H7+HO2 4.00E+13 0.00 47590.0 !88TSA + C3H8+HO2 = nC3H7+H2O2 4.76E+04 2.55 16490.0 !88TSA + C3H8+HO2 = iC3H7+H2O2 9.64E+03 2.60 13910.0 !88TSA + C3H8+CH3 = CH4+nC3H7 9.03E-01 3.65 7153.0 !88TSA + C3H8+CH3 = CH4+iC3H7 1.51E+00 3.46 5480.0 !88TSA +! +! Reactions of C4H2 +! +!C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM WAN/FRE +!C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM WAN/FRE + C4H2 + H = nC4H3 1.10E+42 -8.72 15300.0 ! 760 Torr RRKM WAN/FRE +! +!C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM WAN/FRE +!C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM WAN/FRE + C4H2 + H = iC4H3 1.10E+30 -4.92 10800.0 ! 760 Torr RRKM WAN/FRE +! + C4H2+OH = H2C4O+H 6.60E+12 0.0 -410. !84PER + C4H2+C2H = C6H2+H 9.60E+13 0.0 0. != C2H2 + C2H +! +!C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM WAN/FRE +!C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM WAN/FRE + C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM WAN/FRE +! +! Reactions of H2C4O +! + H2C4O+H = C2H2+HCCO 5.00E+13 0.0 3000. !92MIL/MEL + H2C4O+OH = CH2CO+HCCO 1.00E+07 2.0 2000. !92MIL/MEL +! +! Reactions of nC4H3 +! +!nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM WAN/FRE +!nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM WAN/FRE + nC4H3 = iC4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM WAN/FRE +! +!nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM WAN/FRE +!nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM WAN/FRE + nC4H3 + H = iC4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM WAN/FRE +! +!nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM WAN/FRE +!nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM WAN/FRE + nC4H3 + H = C2H2 + H2CC 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM WAN/FRE +! +!nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM WAN/FRE +!nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM WAN/FRE + nC4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM WAN/FRE +! + nC4H3+H = C4H2+H2 3.00E+13 0.00 0. != 0.5*C2H3+H + nC4H3+OH = C4H2+H2O 2.00E+12 0.00 0. != 0.5*C2H3+OH +! +!nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM WAN/FRE + nC4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 760 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM WAN/FRE +! +!nC4H3 + C2H2 = C6H5 1.40E+67 -17.42 23000. ! 10 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = C6H5 2.30E+68 -17.65 24400. ! 20 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = C6H5 9.80E+68 -17.58 26500. ! 90 Torr RRKM WAN/FRE + nC4H3 + C2H2 = C6H5 9.60E+70 -17.77 31300. ! 760 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = C6H5 1.90E+63 -15.25 30600. ! 7600 Torr RRKM WAN/FRE +! +!nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM WAN/FRE + nC4H3 + C2H2 = o-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM WAN/FRE +!nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM WAN/FRE +! +! Reactions of iC4H3 +! +!iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM WAN/FRE +!iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM WAN/FRE + iC4H3 + H = C2H2 + H2CC 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM WAN/FRE +! +!iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM WAN/FRE +!iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM WAN/FRE + iC4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM WAN/FRE +! + iC4H3+H = C4H2+H2 6.00E+13 0.00 0. != C2H3+H + iC4H3+OH = C4H2+H2O 4.00E+12 0.00 0. != C2H3+OH + iC4H3+O2 = HCCO+CH2CO 7.86E+16 -1.80 0. !89SLA/BER +! +! Reactions of C4H4 +! +! +!C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM WAN/FRE +!C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM WAN/FRE +!C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM WAN/FRE + C4H4 + H = nC4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM WAN/FRE +!C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM WAN/FRE +! +!C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM WAN/FRE +!C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM WAN/FRE +!C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM WAN/FRE + C4H4 + H = iC4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM WAN/FRE +!C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM WAN/FRE +! + C4H4+H = nC4H3+H2 6.65E+05 2.53 12240. !97WAN/FRE + C4H4+H = iC4H3+H2 3.33E+05 2.53 9240. !97WAN/FRE + C4H4+OH = nC4H3+H2O 3.10E+07 2.0 3430. !97WAN/FRE + C4H4+OH = iC4H3+H2O 1.55E+07 2.0 430. !97WAN/FRE + C4H4+O = C3H3+HCO 6.00E+08 1.45 -860. != C4H6+O + C4H4+C2H = l-C6H4+H 1.20E+13 0.0 0. != C2H+C2H4 +! +! Reactions of nC4H5 +! +!nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM WAN/FRE +!nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM WAN/FRE +!nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM WAN/FRE + nC4H5 = iC4H5 1.50E+67 -16.89 59100. ! 760 Torr RRKM WAN/FRE +!nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM WAN/FRE +! +!nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr WAN/FRE +!nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr WAN/FRE + nC4H5 + H = iC4H5 + H 3.10E+26 -3.35 17423. ! RRKM 760 Torr WAN/FRE +! + nC4H5+H = C4H4+H2 1.50E+13 0.00 0. !97WAN/FRE + nC4H5+OH = C4H4+H2O 2.00E+12 0.00 0. !97WAN/FRE + nC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE + nC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE + nC4H5+H2O2 = C4H6+HO2 1.21E+10 0.0 -596. !97WAN/FRE + nC4H5+HO2 = C4H6+O2 6.00E+11 0.0 0. !Estimated + nC4H5+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. != C2H3+O2=>CH2CHO+O + nC4H5+O2 = HCO+C2H3CHO 9.20E+16 -1.39 1010. != C2H3+O2=>HCO+CH2O +! +!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM WAN/FRE +!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM WAN/FRE +!nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM WAN/FRE + nC4H5 + C2H2 = C6H6 + H 1.60E+16 -1.33 5400. ! 760 Torr RRKM WAN/FRE +!nC4H5 + C2H2 = C6H6 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM WAN/FRE +! + nC4H5+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. !89WES/DEA +!nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT +! +! Reactions of iC4H5 +! + iC4H5+H = C4H4+H2 3.0E+13 0.00 0. !97WAN/FRE + iC4H5+H = C3H3+CH3 2.00E+13 0.0 2000. !Estimated + iC4H5+OH = C4H4+H2O 4.0E+12 0.00 0. !97WAN/FRE + iC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE + iC4H5+HO2 = C4H6+O2 6.000E+11 0.00 0. !Estimated + iC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE + iC4H5+H2O2 = C4H6+HO2 1.21E+10 0.000 -596. !97WAN/FRE + iC4H5+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. != C4H5-2+O2 +!iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated +! +! Reactions of C4H5-2 +! + C4H5-2 = iC4H5 1.5E+67 -16.89 59100. != nC4H5=>iC4H5 + iC4H5+H = C4H5-2+H 3.1E+26 -3.35 17423. != nC4H5+H=>iC4H5+H + C4H5-2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. !Estimated + C4H5-2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. !92SLA/BEN + C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000. !Estimated + C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000. !Estimated +! +! Reactions of 1,3-C4H6 +! +!C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr WAN/FRE +!C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr WAN/FRE + C4H6 = iC4H5 + H 5.70E+36 -6.27 112353. ! RRKM 760 Torr WAN/FRE +! +!C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr WAN/FRE +!C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr WAN/FRE + C4H6 = nC4H5 + H 5.30E+44 -8.62 123608. ! RRKM 760 Torr WAN/FRE +! + C4H6 = C4H4+H2 2.50E+15 0.0 94700. !96HID/HIG + C4H6+H = nC4H5+H2 1.33E+06 2.53 12240. != C2H4+H + C4H6+H = iC4H5+H2 6.65E+05 2.53 9240. !Estimated +! +!C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM WAN/FRE +!C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM WAN/FRE + C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647. !97WAN/FRE 1 atm +!C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm +! + C4H6+H = pC3H4+CH3 2.00E+12 0.0 7000. !Estimated + C4H6+H = aC3H4+CH3 2.00E+12 0.0 7000. !Estimated + C4H6+O = nC4H5+OH 0.75E+07 1.90 3740. != C2h4+O + C4H6+O = iC4H5+OH 0.75E+07 1.90 3740. != C2h4+O + C4H6+O = CH3CHCHCO+H 1.5E+08 1.45 -860. !93ADU/FON# + C4H6+O = CH2CHCHCHO+H 4.5E+08 1.45 -860. !93ADU/FON# + C4H6+OH = nC4H5+H2O 6.20E+06 2.0 3430. !88LIU/MUL + C4H6+OH = iC4H5+H2O 3.10E+06 2.0 430. !Estimated + C4H6+HO2 = C4H6O25+OH 1.20E+12 0.0 14000. !Estimated + C4H6+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000. !Estimated + C4H6+CH3 = nC4H5+CH4 2.00E+14 0.0 22800. !96HID/HIG + C4H6+CH3 = iC4H5+CH4 1.00E+14 0.0 19800. !96HID/HIG + C4H6+C2H3 = nC4H5+C2H4 5.00E+13 0.0 22800. !96HID/HIG + C4H6+C2H3 = iC4H5+C2H4 2.50E+13 0.0 19800. !96HID/HIG + C4H6+C3H3 = nC4H5+aC3H4 1.00E+13 0.0 22500. !96HID/HIG + C4H6+C3H3 = iC4H5+aC3H4 0.50E+13 0.0 19500. !96HID/HIG + C4H6+aC3H5 = nC4H5+C3H6 1.00E+13 0.0 22500. !Estimated + C4H6+aC3H5 = iC4H5+C3H6 0.50E+13 0.0 19500. !Estimated + C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. !95LEU/LIN +! +! Reactions of 1,2-C4H6 +! + C4H612 = iC4H5+H 4.20E+15 0.0 92600. !95LEU/LIN + C4H612+H = C4H6+H 2.00E+13 0.0 4000. !Estimated + C4H612+H = iC4H5+H2 1.70E+05 2.5 2490. != C3H6+H + C4H612+H = aC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE + C4H612+H = pC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE + C4H612+CH3 = iC4H5+CH4 7.00E+13 0.0 18500. !88KER/SIN + C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327. != C3H6+O + C4H612+O = iC4H5+OH 1.80E+11 0.70 5880. != C3H6+O + C4H612+OH = iC4H5+H2O 3.10E+06 2.00 -298. != C3H6+OH + C4H612 = C4H6 3.00E+13 0.0 65000. !96HID/HIG +! +! Reactions of C4H6-2 +! + C4H6-2 = C4H6 3.00E+13 0.000 65000. !96HID/HIG + C4H6-2 = C4H612 3.00E+13 0.000 67000. !96HID/HIG + C4H6-2+H = C4H612+H 2.00E+13 0.0 4000. !Estimated + C4H6-2+H = C4H5-2+H2 3.40E+05 2.5 2490. != C3H6+H + C4H6-2+H = CH3+pC3H4 2.60E+5 2.500 1000. !96HID/HIG + C4H6-2 = H+C4H5-2 5.00E+15 0.000 87300. !96HID/HIG + C4H6-2+CH3 = C4H5-2+CH4 1.40E+14 0.0 18500. !Estimated +! +! Reactions of C4H6O isomers +! + C2H3CHOCH2 = C4H6O23 2.00E+14 0.0 50600. !76CRA/LUT + C4H6O23 = CH3CHCHCHO 1.95E+13 0.0 49400. !89LIF/BID + C4H6O23 = C2H4+CH2CO 5.75E+15 0.0 69300. !89LIF/BID + C4H6O23 = C2H2+CH2OCH2 1.00E+16 0.0 75800. !89LIF/BID + C4H6O25 = C4H4O+H2 5.30E+12 0.0 48500. !86LIF/BID1 +! +! Reactions of C4H4O +! + C4H4O = CO+pC3H4 1.78E+15 0.0 77500. !86LIF/BID2 + C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500. !86LIF/BID2 +! +! Reactions of CH3CHCHCHO +! + CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000. != HCCCHO=>C2H2+CO + CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490. != C3H6+H=>aC3H5+H2 + CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490. !Estimated + CH3CHCHCHO+H = CH3+C2H3CHO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 + CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 + CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675. != C3H6+CH3=>aC3H5+CH4 + CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675. !Estimated + CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.21E+00 3.50 4682. !=C3H6+C2H3=>aC3H5+C2H4 + CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.11E+00 3.50 4682. !Estimated +! +! Reactions of CH3CHCHCO +! + CH3CHCHCO = CH3CHCH+CO 1.00E+14 0.0 30000. !Estimated + CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated +! +! Reactions of CH2CHCHCHO +! + CH2CHCHCHO = aC3H5+CO 1.00E+14 0.0 25000. !Estimated + CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated +! +! Reactions of C4H7 +! + C4H7 = C4H6+H 2.48E+53 -12.30 52000.0 !97WAN/FRE +!C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm +! + C4H7+H(+M) = C4H81(+M) 3.60E+13 0.00 0.0 != nC3H7+H + LOW / 3.01E+48 -9.32 5833.6 / + TROE / 0.498 1314.0 1314.0 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + C4H7+H = CH3+aC3H5 2.00E+21 -2.00 11000.0 !Estimated + C4H7+H = C4H6+H2 1.80E+12 0.00 0.0 != nC3H7+H + C4H7+O2 = C4H6+HO2 1.00E+11 0.00 0.0 !Estimated + C4H7+HO2 = CH2O+OH+aC3H5 2.40E+13 0.00 0.0 != nC3H7+HO2 + C4H7+HCO = C4H81+CO 6.00E+13 0.00 0.0 != nC3H7+HCO + C4H7+CH3 = C4H6+CH4 1.10E+13 0.00 0.0 != nC3H7+CH3 +! +! Reaction of iC4H7 2-methylpropen-3-yl +! + iC4H7+H(+M) = iC4H8(+M) 2.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 + 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/ +!iC4H7+H = CH3CCH2+CH3 2.20E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm + iC4H7+H = CH3CCH2+CH3 2.60E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm +!iC4H7+H = CH3CCH2+CH3 3.40E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm +! + iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated + iC4H7+HO2 = CH3CCH2+CH2O+OH 4.00E+12 0.00 0.0 ! Estimated +! +! +! Reactions of 1-butene +! + C4H81+H(+M) = pC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) TS5 600 cm-1 + LOW / 6.26E+38 -6.66 7000.0 / + TROE / 1.000 1000.0 1310.0 48097.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + C4H81+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) TS5 600 cm-1 + LOW / 8.70E+42 -7.50 4721.8 / + TROE / 1.000 1000.0 645.4 6844.3 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +! + C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H + C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated + C4H81+H = C4H7+H2 6.50E+05 2.54 6756.0 != (C3H8+H)/2 + C4H81+O = nC3H7+HCO 3.30E+08 1.45 -402.0 !91KO/ADU + C4H81+O = C4H7+OH 1.50E+13 0.00 5760.0 !91KO/ADU + DUPLICATE + C4H81+O = C4H7+OH 2.60E+13 0.00 4470.0 !91KO/ADU + DUPLICATE + C4H81+OH = C4H7+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) + C4H81+O2 = C4H7+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) + C4H81+HO2 = C4H7+H2O2 1.00E+12 0.00 14340.0 !89WAL + C4H81+CH3 = C4H7+CH4 4.50E-01 3.65 7153.0 !=(C3H8+CH3) +! +! Reactions of 2-butene +! + C4H82+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H=iC3H7) TS5 600cm-1 + LOW / 8.70E+42 -7.50 4721.8 / + TROE / 1.000 1000.0 645.4 6844.3 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + C4H82+H = C4H7+H2 3.40E+05 2.50 2490.0 ! =(C3H6+H)*2 TS5 k(a) + C4H82+O = C2H4+CH3CHO 2.40E+08 1.65 327.0 ! =(C3H6+O)*2 TS5 k(a+b) + C4H82+OH = C4H7+H2O 6.20E+06 2.00 -298.0 ! =(C3H6+OH)*2 TS5 + C4H82+O2 = C4H7+HO2 5.00E+13 0.00 53300.0 ! Estimated + C4H82+HO2 = C4H7+H2O2 1.90E+04 2.60 13910.0 ! =(C3H6+HO2)*2 TS5 + C4H82+CH3 = C4H7+CH4 4.40E+00 3.50 5675.0 ! =(C3H6+CH3)*2 TS5 k(c) +! +! Reactions of i-butene +! + iC4H8+H(+M) = iC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H=nC3H7) TS5 600 cm-1 + LOW / 6.26E+38 -6.66 7000.0 / + TROE / 1.000 1000.0 1310.0 48097.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + iC4H8+H = iC4H7+H2 1.20E+06 2.54 6760.0 ! =(iC4H10+H)*2/3 TS4 +! +!iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm + iC4H8+H = C3H6+CH3 8.00E+21 -2.39 11180.0 ! =(iC4H8+H) TS5 1 atm +!iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm +! + iC4H8+O = CH3+CH3+CH2CO 1.20E+08 1.65 327.0 ! =(C3H6+O) TS5 + iC4H8+O = iC3H7+HCO 3.50E+07 1.65 -972.0 ! =(C3H6+O) TS5 k(c) + iC4H8+O = iC4H7+OH 2.90E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 + iC4H8+OH = iC4H7+H2O 1.50E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 + iC4H8+HO2 = iC4H7+H2O2 2.00E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 + iC4H8+O2 = iC4H7+HO2 2.70E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 + iC4H8+CH3 = iC4H7+CH4 9.10E-01 3.65 7150.0 ! =(iC4H10+CH3)*2/3 TS4 +! +! Reactions of 1-butyl +! + C2H4+C2H5 = pC4H9 1.50E+11 0.00 7300.0 ! KP, P + pC4H9+H(+M) = C4H10(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) TS3 600 cm-1 + LOW / 3.01E+48 -9.32 5833.6 / + TROE / 0.498 1314.0 1314.0 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +! +!pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm + pC4H9+H = C2H5+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) TS3 1 atm +!pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm +! + pC4H9+H = C4H81+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) TS4 + pC4H9+O = nC3H7+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) TS3 ka+kb + pC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) TS3 + pC4H9+O2 = C4H81+HO2 2.70E+11 0.00 0.0 ! BB75 + pC4H9+HO2 = nC3H7+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) TS3 ? + pC4H9+HCO = C4H10+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) TS3 + pC4H9+CH3 = C4H81+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) TS3 +! +! Reactions of 2-butyl +! + C3H6+CH3(+M) = sC4H9(+M) 1.70E+11 0.00 7403.6 ! TS5 600cm-1 + LOW / 2.31E+28 -4.27 1831.0 / + TROE / 0.565 60000.0 534.2 3007.2 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + sC4H9+H(+M) = C4H10(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) TS3 600 cm-1 + LOW / 1.70E+58 -12.08 11263.7 / + TROE / 0.649 1213.1 1213.1 13369.7 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +!sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm + sC4H9+H = C2H5+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) TS3 1 atm +!sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm +! + sC4H9+H = C4H81+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) TS3 + sC4H9+H = C4H82+H2 2.10E+12 0.00 0.0 ! =(iC3H7+H)*2/3 TS3 + sC4H9+O = CH3CHO+C2H5 9.60E+13 0.00 0.0 ! =(iC3H7+O) TS3 ka+kb + sC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) TS3 + sC4H9+OH = C4H82+H2O 1.60E+13 0.00 0.0 ! =(iC3H7+OH)*2/3 TS3 + sC4H9+O2 = C4H81+HO2 5.10E+10 0.00 0.0 ! BB75 + sC4H9+O2 = C4H82+HO2 1.20E+11 0.00 0.0 ! BB75 + sC4H9+HO2 = CH3CHO+C2H5+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) TS3 ? + sC4H9+HCO = C4H10+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) TS3 + sC4H9+CH3 = CH4+C4H81 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) TS3 + sC4H9+CH3 = CH4+C4H82 1.50E+14 -0.68 0.0 ! =(iC3H7+CH3)*2/3 TS3 +! +! Reactions of i-butyl +! + C3H6+CH3(+M) = iC4H9(+M) 9.60E+10 0.00 8003.6 ! TS5 600cm-1 + LOW / 1.30E+28 -4.27 2431.1 / + TROE / 0.565 60000.0 534.2 3007.2 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + iC4H9+H(+M) = iC4H10(+M) 3.60E+13 0.00 0.0 ! TS4, 600cm-1 + LOW / 3.27E+56 -11.74 6430.8 / + TROE / 0.506 1266.6 1266.6 50000.0 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +! +!iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm + iC4H9+H = iC3H7+CH3 1.90E+35 -5.83 22470.0 ! TS4 eq 1 atm +!iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm +! + iC4H9+H = iC4H8+H2 9.00E+11 0.00 0.0 ! TS4 + iC4H9+O = iC3H7+CH2O 9.60E+13 0.00 0.0 ! TS4 + iC4H9+OH = iC4H8+H2O 1.20E+13 0.00 0.0 ! TS4 + iC4H9+O2 = iC4H8+HO2 2.40E+10 0.00 0.0 ! TS4 + iC4H9+HO2 = iC3H7+CH2O+OH 2.41E+13 0.00 0.0 ! TS4 ? + iC4H9+HCO = iC4H10+CO 3.60E+13 0.00 0.0 ! TS4 + iC4H9+CH3 = iC4H8+CH4 6.00E+12 -0.32 0.0 ! TS4 +! +! Reactions of t-butyl +! + tC4H9(+M) = iC4H8+H(+M) 8.30E+13 0.00 38150.4 ! TS4 600cm-1 + LOW / 1.90E+41 -7.36 36631.7 / + TROE / 0.293 649.0 60000.0 3425.9 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + tC4H9+H(+M) = iC4H10(+M) 2.40E+13 0.00 0.0 ! TS4, 600cm-1 + LOW / 1.47E+61 -12.94 8000.0 / + TROE / 0.000 1456.4 1000.0 10000.5 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ +! +!tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm + tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 1 atm +!tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm +! + tC4H9+H = iC4H8+H2 5.42E+12 0.00 0.0 ! TS4 + tC4H9+O = iC4H8+OH 1.80E+14 0.00 0.0 ! TS4 + tC4H9+O = CH3COCH3+CH3 1.80E+14 0.00 0.0 ! TS4 + tC4H9+OH = iC4H8+H2O 1.80E+13 0.00 0.0 ! TS4 + tC4H9+O2 = iC4H8+HO2 4.80E+11 0.00 0.0 ! TS4 + tC4H9+HO2 = CH3+CH3COCH3+OH 1.80E+13 0.00 0.0 ! TS4 + tC4H9+HCO = iC4H10+CO 6.00E+13 0.00 0.0 ! TS4 + tC4H9+CH3 = iC4H8+CH4 3.80E+15 -1.00 0.0 ! TS4 +! + CH3COCH3+H = H2+CH2CO+CH3 1.30E+06 2.54 6756.0 ! =C3H8+H + CH3COCH3+O = OH+CH2CO+CH3 1.90E+05 2.68 3716.0 ! =C3H8+O + CH3COCH3+OH = H2O+CH2CO+CH3 3.20E+07 1.80 934.0 ! =C3H8+OH + CH3+CH3CO = CH3COCH3 4.00E+15 -0.80 0.0 ! TS1 kinf +! +! Reactions of n-butane +! +! kinf : TS3 recommendation +! ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1 +! Fc: assumed equal to Fc(C2H5+CH3) +! + nC3H7+CH3(+M) = C4H10(+M) 1.93E+14 -0.32 0.0 ! + LOW / 2.68E+61 -13.24 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/ +! +! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation +! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 +! Fc: assumed equal to Fc(CH3+C2H5) +! + C2H5+C2H5(+M) = C4H10(+M) 1.88E+14 -0.50 0.0 ! + LOW / 2.61E+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/ + C4H10+H = pC4H9+H2 9.20E+05 2.54 6756.0 ! =(C3H8+H scaled to BBW at 753K) + C4H10+H = sC4H9+H2 2.40E+06 2.40 4471.0 ! =(C3H8+H scaled to BBW at 753K) + C4H10+O = pC4H9+OH 4.90E+06 2.40 5500.0 ! CW + C4H10+O = sC4H9+OH 4.30E+05 2.60 2580.0 ! CW + C4H10+OH = pC4H9+H2O 3.30E+07 1.80 954.0 ! C + C4H10+OH = sC4H9+H2O 5.40E+06 2.00 -596.0 ! C + C4H10+O2 = pC4H9+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) TS3 + C4H10+O2 = sC4H9+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 TS3 + C4H10+HO2 = pC4H9+H2O2 4.76E+04 2.55 16490.0 ! =(C3H8+HO2) TS3 + C4H10+HO2 = sC4H9+H2O2 1.90E+04 2.60 13910.0 ! =(C3H8+HO2)*2 TS3 + C4H10+CH3 = pC4H9+CH4 9.03E-01 3.65 7153.0 ! =(C3H8+CH3) TS3 see notes + C4H10+CH3 = sC4H9+CH4 3.00E+00 3.46 5480.0 ! =(C3H8+CH3)*2 TS3 see notes +! +! Reactions of i-butane +! + iC3H7+CH3(+M) = iC4H10(+M) 1.40E+15 -0.68 0.0 ! TS4, 600cm-1 + LOW / 4.16E+61 -13.33 3903.4 / + TROE / 0.931 60000.0 1265.3 5469.8 / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ + iC4H10+H = iC4H9+H2 1.80E+06 2.54 6760.0 ! TS4 + iC4H10+H = tC4H9+H2 6.00E+05 2.40 2580.0 ! TS4 + iC4H10+O = iC4H9+OH 4.30E+05 2.50 3640.0 ! TS4 + iC4H10+O = tC4H9+OH 1.57E+05 2.50 1110.0 ! TS4 + iC4H10+OH = iC4H9+H2O 2.30E+08 1.53 775.0 ! TS4 + iC4H10+OH = tC4H9+H2O 5.73E+10 0.51 64.0 ! TS4 + iC4H10+HO2 = iC4H9+H2O2 3.00E+04 2.55 15500.0 ! TS4 + iC4H10+HO2 = tC4H9+H2O2 3.60E+03 2.55 10500.0 ! TS4 + iC4H10+O2 = iC4H9+HO2 4.00E+13 0.00 50900.0 ! TS4 + iC4H10+O2 = tC4H9+HO2 4.00E+13 0.00 44000.0 ! TS4 + iC4H10+CH3 = iC4H9+CH4 1.36E+00 3.65 7150.0 ! TS4 + iC4H10+CH3 = tC4H9+CH4 9.00E-01 3.46 4600.0 ! TS4 +! +! Reactions of C6H2 +! +!C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr 97WAN/FRE +!C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr 97WAN/FRE + C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 760 Torr 97WAN/FRE +! +! Reactions of C6H3 +! +!C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM 97WAN/FRE +!C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM 97WAN/FRE + C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM 97WAN/FRE +! +!C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM 97WAN/FRE +!C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM 97WAN/FRE + C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM 97WAN/FRE +! + C6H3+H = C6H2+H2 3.00E+13 0.00 0.0 !97WAN/FRE + C6H3+OH = C6H2+H2O 4.00E+12 0.00 0.0 !97WAN/FRE +! +!l-C6H4 + H = C6H5 4.40E+74 -19.09 25800. ! 10 Torr RRKM 97WAN/FRE +!l-C6H4 + H = C6H5 3.60E+77 -20.09 28100. ! 20 Torr RRKM 97WAN/FRE +!l-C6H4 + H = C6H5 4.70E+78 -20.10 29500. ! 90 Torr RRKM 97WAN/FRE + l-C6H4 + H = C6H5 1.70E+78 -19.72 31400. ! 760 Torr RRKM 97WAN/FRE +!l-C6H4 + H = C6H5 3.90E+69 -16.63 34100. ! 7600 Torr RRKM 97WAN/FRE +! +!l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM 97WAN/FRE +!l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM 97WAN/FRE +!l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM 97WAN/FRE + l-C6H4 + H = o-C6H4+ H 1.40E+54 -11.70 34500. ! 760 Torr RRKM 97WAN/FRE +!l-C6H4 + H = o-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM 97WAN/FRE +! + l-C6H4 + H = C6H3 + H2 1.330E+06 2.530 9240.00 ! = C4H4+H + l-C6H4 + OH = C6H3 + H2O 3.100E+06 2.000 430.00 ! see notes +! +!C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot + C4H2 + C2H2 = o-C6H4 5.00E+78 -19.31 67920. ! 5 atm +! + o-C6H4 + OH = CO + C5H5 1.00E+13 0.00 0. ! Estimated +! +!***************************************************************************** +! +! The following is the ring destruction sybmodel +! +!***************************************************************************** +! +! Reactions of toluene (C6H5CH3) +! + C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) + C6H5CH3 + O2 = C6H5CH2 + HO2 3.000E+14 0.000 42992.00 ! 98-ENG-FIT + C6H5CH3 + OH = C6H5CH2 + H2O 1.620E+13 0.000 2770.00 ! 05-VAS-DAV + C6H5CH3 + OH = C6H4CH3 + H2O 1.333E+08 1.420 1450.00 ! 5/6 * c6h6+oh + C6H5CH3 + H = C6H5CH2 + H2 1.259E+14 0.000 8359.00 ! 90-HIP-REI + C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) + C6H5CH3 + O = OC6H4CH3 + H 2.600E+13 0.000 3795.00 ! 82-NIC-GUM + C6H5CH3 + CH3 = C6H5CH2 + CH4 3.160E+11 0.000 9500.00 ! 76-KER-PAR + C6H5CH3 + C6H5 = C6H5CH2 + C6H6 2.103E+12 0.000 4400.00 ! 88-FAH-STE + C6H5CH3 + HO2 = C6H5CH2 + H2O2 3.975E+11 0.000 14069.00 ! 94-BAULCH + C6H5CH3 + HO2 = C6H4CH3 + H2O2 5.420E+12 0.000 28810.00 ! 94-BAULCH +! +! Reactions of benzyl radical (C6H5CH2) +! + C6H5CH2 + H (+M) = C6H5CH3 (+M) 1.000E+14 0.000 0.00 ! kinf (assumed, reduced from 2.6E14) + LOW /1.100E+103 -24.63 14590.00 / ! k0 (RRKM) + TROE /0.431 383. 152. 4730. / + H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ + C6H5CH2 + H = C6H5 + CH3 1.500E+66 -13.940 64580.00 ! RRKM at 1 atm, + C6H5CH2 + O = C6H5CHO + H 4.000E+14 0.000 0.00 ! (90a-HIP-REI) + C6H5CH2 + OH = C6H5CH2OH 2.000E+13 0.000 0.00 ! 90a-HIP-REI + C6H5CH2 + HO2 = C6H5CHO + H + OH 5.000E+12 0.000 0.00 ! 90a-HIP-REI + C6H5CH2 + C6H5OH = C6H5CH3 + C6H5O 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est. + C6H5CH2 + HOC6H4CH3 = C6H5CH3 + OC6H4CH3 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est. +! +! Reactions of benzyl alcohol (C6H5CH2OH) +! + C6H5CH2OH + OH = C6H5CHO + H2O + H 5.000E+12 0.000 0.00 ! 90a-HIP-REI + C6H5CH2OH + H = C6H5CHO + H2 + H 8.000E+13 0.000 8235.00 ! 92-EMD-BRE, est. + C6H5CH2OH + H = C6H6 + CH2OH 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est. + C6H5CH2OH + C6H5 = C6H5CHO + C6H6 + H 1.400E+12 0.000 4400.00 ! 92-EMD-BRE, est. +! +! Reactions of benzaldehyde (C6H5CHO) +! + C6H5 + HCO = C6H5CHO 1.000E+13 0.000 0.00 ! Est. + C6H5CHO = C6H5CO + H 3.980E+15 0.000 86900.00 ! 86-GRE,Eamodified + C6H5CHO + O2 = C6H5CO + HO2 1.020E+13 0.000 38950.00 ! est. Tsang + C6H5CHO + OH = C6H5CO + H2O 2.350E+10 0.730 -1110.00 ! est.,(CH3CHO+OH) + C6H5CHO + H = C6H5CO + H2 4.100E+09 1.160 2400.00 ! est.,(CH3CHO+H). + C6H5CHO + H = C6H6 + HCO 1.930E+06 2.170 4163.00 ! est.,(C6H5CH3 + H = C6H6 + CH3) + C6H5CHO + O = C6H5CO + OH 5.800E+12 0.000 1800.00 ! est.,(CH3CHO+O) + C6H5CHO + C6H5CH2 = C6H5CO + C6H5CH3 2.000E-06 5.600 2460.00 ! est.(C6H5CHO + CH3) + C6H5CHO + CH3 = C6H5CO + CH4 2.000E-06 5.600 2460.00 ! est.(CH3CHO+CH3). + C6H5CHO + C6H5 = C6H5CO + C6H6 2.103E+12 0.000 4400.00 ! est.(C6H5CH3+C6H5) + C6H5CO + H2O2 = C6H5CHO + HO2 1.800E+11 0.000 8226.00 ! est.(CH3CO+H2O2 = CH3CHO+HO2) +! +! Reactions of cresoxy radical (OC6H4CH3) +! + OC6H4CH3 + H (+M) = HOC6H4CH3 (+M) 1.000E+14 0.000 0.00 ! Estimated (C6H5O + H -> C6H5OH) / 2.5 + LOW / 4.000E+93 -21.840 13880.0 / ! 96-DAV-WAN, 97-WAN-FRE + TROE / 0.043 304.2 60000. 5896.4 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ + OC6H4CH3 + H = C6H5O + CH3 1.930E+06 2.170 4163.00 ! est, =(C6H5CH3+H=C6H6+CH3) + OC6H4CH3 + O = C6H4O2 + CH3 8.000E+13 0.000 0.00 ! est. +! +! Reactions of cresol (HOC6H5CH3) +! + HOC6H4CH3 + OH = OC6H4CH3 + H2O 6.000E+12 0.000 0.00 ! 88-HE-MAL + HOC6H4CH3 + H = OC6H4CH3 + H2 1.150E+14 0.000 12400.00 ! 88-HE-MAL + HOC6H4CH3 + H = C6H5CH3 + OH 2.210E+13 0.000 7910.00 ! 88-HE-MAL + HOC6H4CH3 + H = C6H5OH + CH3 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est. +! +! Reaction of benzoyl radical (C6H5CO) +! + C6H5CO = C6H5 + CO 5.270E+14 0.000 29013.00 ! 00-NAM-LIN (rep 5/1) +! +! Reactions of benzene (C6H6) +! + C6H5 + H (+M) = C6H6 (+M) 1.000E+14 0.000 0.00 ! + LOW / 6.600E+75 -16.300 7000.00 /! (HW, RRKM) + TROE / 1.0 0.1 584.9 6113. / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ +! + C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ + C6H6 + OH = C6H5OH + H 1.300E+13 0.000 10600.00 ! 92BAU/COB + C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM + C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon + C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN +! +! Reactions of phenyl radical (C6H5) +! + C6H5 (+M) = o-C6H4 + H (+M) 4.300E+12 0.616 77313. ! RRKM 00-HAI-FRE + LOW/ 1.000E+84 -18.866 90064 / + TROE/ 0.902 696. 358. 3856. / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ +! + C6H5 + H = o-C6H4 + H2 2.000E+11 1.100 24500.00 ! 01-MEB-LIN 1 atm + C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER + C6H5 + O2 = C6H4O2 + H 3.000E+13 0.000 8980.00 ! 94-FRA-HER + C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER + C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. + C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. + + C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 + C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) + C6H5 + C2H6 = C6H6 + C2H5 2.100E+11 0.000 4443.00 ! 01-PAR-LIN (added 5/2) + C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1) +! +!C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 20 torr +!C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 90 torr +!C6H5 + C6H5 = BIPHENYL 2.000E+19 -2.050 2900.00 ! 97-WAN-FRE, 760 torr + +!C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 20 torr +!C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 90 torr +!C6H6 + C6H5 = BIPHENYL+H 1.100E+23 -2.920 15890.00 ! 97-WAN-FRE, 760 torr +! +! Reactions of benzoquinone (p-C6H4O2) +! + C6H4O2 = C5H4O + CO 7.400E+11 0.000 59000.00 ! 94-FRA-HER + C6H4O2 + H = CO + C5H5O-13 4.300E+09 1.450 3900.00 ! est. HW k = kinf[C6H6 + H] + C6H4O2 + O = 2CO + C2H2 + CH2CO 3.000E+13 0.000 5000.00 ! est. HW, ?? +! +! Reactions of phenoxy radical (C6H5O) +! + C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 + C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 + C6H5O = CO + C5H5 3.760E+54 -12.060 72800.00 ! DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) + C6H5O + O = C6H4O2 + H 2.600E+10 0.470 795.00 ! MEB-LIN-95 (added 9/23) +! +! Reactions of phenol (C6H5OH) +! + C6H5OH = C5H6 + CO 1.000E12 0.000 60808.00 ! 98-HOR-FRA (added 9/25) + C6H5OH + OH = C6H5O + H2O 2.950E+06 2.000 -1312.00 ! 90-KNI-KOC + C6H5OH + H = C6H5O + H2 1.150E+14 0.000 12398.00 ! 88-HE-MAL + C6H5OH + O = C6H5O + OH 2.810E+13 0.000 7352.00 ! 92-EMD-BRE, est. as 1/6 of CH3C6H4CH3 + O from 82-NIC-GUM + C6H5OH + C2H3 = C6H5O + C2H4 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH + C6H5OH + nC4H5 = C6H5O + C4H6 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH + C6H5OH + C6H5 = C6H5O + C6H6 4.910E+12 0.000 4400.00 ! 88-FAH-STE +! +! Reactions of cyclopentadiene (C5H6) +! + C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ + C5H6 + H = lC5H7 8.270E+126 -32.30 82348.00 ! 02-MOS-LIN + C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN + C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. + C5H6 + O = C5H5O-13 + H 8.910E+12 -0.150 590.00 ! 98-ZHO-BOZ, C5H5O1_1 + DUPLICATE + C5H6 + O = C5H5O-13 + H 5.600E+12 -0.060 200.00 ! 98-ZHO-BOZ, C5H5O1_2 + DUPLICATE + C5H6 + O = nC4H5 + CO + H 8.700E+51 -11.090 33240.00 ! 98-ZHO-BOZ + C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. + C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. + C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est. + C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. + C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. + C5H5 + H (+M)= C5H6 (+M) 1.000E+14 0.000 0.00 ! 92-EMD-BRE, est., 94-FRA-HER + LOW / 4.400E+80 -18.280 12994.0 / !96-DAV-WAN, 97-WAN-FRE + TROE / 0.068 400.7 4135.8 5501.9 / + H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ +! +! Reactions of cyclopentadienyl radical (C5H5) +! + C5H5 + O2 = C5H5O-24 + O 7.780E+15 -0.730 48740.00 ! 10/18 + C5H5 + O = C5H5O-24 1.120E-12 5.870 -17310.00 !10/18 + C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ + C5H5 + O = nC4H5 + CO 3.200E+13 -0.17 440.00 !ZHO-BOZ-98 added 10/08 + C5H5 + OH = C5H4OH + H 3.510E+57 -12.180 48350.00 ! 98-ZHO-BOZ + C5H5 + OH = C5H5O-24 + H 1.360E+51 -10.460 57100.00 !10/18 + C5H5 + HO2 = C5H5O-24 + OH 6.270E+29 -4.690 11650.00 !10/18 + C5H5 + OH = C5H5OH 6.490E+14 -0.850 -2730.00 ! 98-ZHO-BOZ, C5H5OH + DUPLICATE + C5H5 + OH = C5H5OH 1.150E+43 -8.760 18730.00 ! 98-ZHO-BOZ, 1-C5H5OH + DUPLICATE + C5H5 + OH = C5H5OH 1.060E+59 -13.080 33450.00 ! 98-ZHO-BOZ, 2-C5H5OH + DUPLICATE + C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm +!C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12) +! +! Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH) +! + C5H5OH + H = C5H5O-24 + H2 1.150E+14 0.000 15400.00 ! as C6H5OH + H = C6H5O + H2 + 3 kcal/mol E barrier + C5H5OH + H = C5H4OH + H2 1.200E+05 2.500 1492.00 ! est. C5H6 + H = C5H5 + H2 + C5H5OH + OH = C5H5O-24 + H2O 6.000E+12 0.000 0.00 ! as C6H5OH + OH = C6H5O + H2O + C5H5OH + OH = C5H4OH + H2O 3.080E+06 2.000 0.00 ! est. C5H6 + OH = C5H5 + H2O + C5H5O-24 + H = C5H5OH 1.000E+14 0.000 0.00 ! est. HW +! +! Reactions of C5H5O-24 +! + C5H5O-24 = C5H4O + H 2.000E+13 0.000 30000.00 ! (est. HW) + C5H5O-24 + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! (est. HW) +! +! Reactions of C5H5O-13 +! + C5H4O + H = C5H5O-13 2.000E+13 0.000 2000.00 ! Est. HW, see notes + C5H5O-13 = c-C4H5 + CO 1.000E+12 0.000 36000.00 ! Est. (very rough) from C6H5O + C5H5O-13 + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! Est. HW +! +! Reactions of cyclopentadienone (C5H4O) +! + C5H4OH = C5H4O + H 2.100E+13 0.000 48000.00 ! Est. EBG + C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 !RRKM (10/18) +! + C5H4O + H = CO + c-C4H5 4.300E+09 1.450 3900.00 ! Est. HW = C6H6 + H kinf, possiblly too large + C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O +! +! Ractions of c-C4H5 +! + c-C4H5 + H = C4H6 1.000E+13 0.000 0.00 ! Est. HW, fast c-C4H6 -> C4H6 - Lifshitz + c-C4H5 + H = C2H4 + C2H2 1.000E+13 0.000 0.00 ! Est. HW + c-C4H5 + O = CH2CHO + C2H2 1.000E+14 0.000 0.00 ! Est. HW + c-C4H5 + O2 = CH2CHO + CH2CO 4.800E+11 0.000 19000.00 ! Est. HW, C3H5+O2 + c-C4H5 = C4H4 + H 3.000E+12 0.000 52000.00 ! Est. HW + c-C4H5 = C2H3 + C2H2 2.000E+12 0.000 58000.00 ! Est. HW +! +! Reactions of 1,4-pentadien-3-yl (l-C5H7) +! + aC3H5 + C2H3 = lC5H7 + H 1.000E+13 0.000 0.00 ! Est. + lC5H7 + O = C2H3CHO + C2H3 5.000E+13 0.000 0.00 ! Est. + lC5H7 + OH = C2H3CHO + C2H4 2.000E+13 0.000 0.00 ! Est. +END diff --git a/USC_MECH_II/foamUSC_MECH_II b/USC_MECH_II/foamUSC_MECH_II new file mode 100644 index 0000000..c2b4b65 --- /dev/null +++ b/USC_MECH_II/foamUSC_MECH_II @@ -0,0 +1,15682 @@ +species +111 +( +AR +N2 +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 +C3H3 +pC3H4 +aC3H4 +cC3H4 +aC3H5 +CH3CCH2 +CH3CHCH +C3H6 +nC3H7 +iC3H7 +C3H8 +CH2CHCO +C2H3CHO +CH3CHOCH2 +CH3CH2CHO +CH3COCH3 +C4H2 +nC4H3 +iC4H3 +C4H4 +nC4H5 +iC4H5 +C4H5-2 +c-C4H5 +C4H6 +C4H612 +C4H6-2 +C4H7 +iC4H7 +C4H81 +C4H82 +iC4H8 +pC4H9 +sC4H9 +iC4H9 +tC4H9 +C4H10 +iC4H10 +H2C4O +C4H4O +CH2CHCHCHO +CH3CHCHCO +C2H3CHOCH2 +C4H6O23 +CH3CHCHCHO +C4H6O25 +C5H4O +C5H5O-13 +C5H5O-24 +C5H4OH +C5H5OH +C5H5 +C5H6 +lC5H7 +C6H2 +C6H3 +l-C6H4 +o-C6H4 +C6H5 +C6H6 +C6H5CH2 +C6H5CH3 +C6H5C2H +C6H5O +C6H5OH +C6H4O2 +C6H5CO +C6H5CHO +C6H5CH2OH +OC6H4CH3 +HOC6H4CH3 +C6H4CH3 +) +; + +reactions +{ + un-named-reaction-0 + { + type reversibleArrheniusReaction; + reaction "H + O2 = O + OH"; + A 2.644e+13; + beta -0.6707; + Ta 8574.88; + } + un-named-reaction-1 + { + type reversibleArrheniusReaction; + reaction "O + H2 = H + OH"; + A 45.89; + beta 2.7; + Ta 3149.98; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "OH + H2 = H + H2O"; + A 173400; + beta 1.51; + Ta 1725.95; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "OH + OH = O + H2O"; + A 39.73; + beta 2.4; + Ta -1061.73; + } + un-named-reaction-4 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + H = H2"; + A 1.78e+12; + beta -1; + Ta 0; + coeffs +111 +( +(AR 0.63) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 0) +(H2O 0) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 1) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1) +(CO2 0) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1) 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reversiblethirdBodyArrheniusReaction; + reaction "CH2OCH = CH2CHO"; + A 5e+06; + beta 0; + Ta 0; + coeffs +111 +( +(AR 1) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 1) +(H2O 1) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 1) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1) +(CO2 1) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1) +(HCCO 1) +(HCCOH 1) +(CH2CO 1) +(CH3CO 1) +(CH2CHO 1) +(CH2OCH 1) +(CH3CHO 1) +(CH2OCH2 1) +(C3H3 1) +(pC3H4 1) +(aC3H4 1) +(cC3H4 1) +(aC3H5 1) +(CH3CCH2 1) +(CH3CHCH 1) +(C3H6 1) +(nC3H7 1) +(iC3H7 1) +(C3H8 1) +(CH2CHCO 1) +(C2H3CHO 1) +(CH3CHOCH2 1) +(CH3CH2CHO 1) +(CH3COCH3 1) +(C4H2 1) +(nC4H3 1) +(iC4H3 1) +(C4H4 1) +(nC4H5 1) +(iC4H5 1) +(C4H5-2 1) +(c-C4H5 1) +(C4H6 1) +(C4H612 1) +(C4H6-2 1) +(C4H7 1) +(iC4H7 1) +(C4H81 1) +(C4H82 1) +(iC4H8 1) +(pC4H9 1) +(sC4H9 1) +(iC4H9 1) +(tC4H9 1) +(C4H10 1) +(iC4H10 1) +(H2C4O 1) +(C4H4O 1) +(CH2CHCHCHO 1) +(CH3CHCHCO 1) +(C2H3CHOCH2 1) +(C4H6O23 1) +(CH3CHCHCHO 1) +(C4H6O25 1) +(C5H4O 1) +(C5H5O-13 1) +(C5H5O-24 1) +(C5H4OH 1) +(C5H5OH 1) +(C5H5 1) +(C5H6 1) +(lC5H7 1) +(C6H2 1) +(C6H3 1) +(l-C6H4 1) +(o-C6H4 1) +(C6H5 1) +(C6H6 1) +(C6H5CH2 1) +(C6H5CH3 1) +(C6H5C2H 1) +(C6H5O 1) +(C6H5OH 1) +(C6H4O2 1) +(C6H5CO 1) +(C6H5CHO 1) +(C6H5CH2OH 1) +(OC6H4CH3 1) +(HOC6H4CH3 1) +(C6H4CH3 1) +) +; + } + un-named-reaction-246 + { + type reversiblethirdBodyArrheniusReaction; + reaction "CH2OCH = CH2CO + H"; + A 3e+10; + beta 0; + Ta 4025.53; + coeffs +111 +( +(AR 1) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 1) +(H2O 1) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 1) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1) +(CO2 1) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 1) +(HCCO 1) +(HCCOH 1) +(CH2CO 1) +(CH3CO 1) +(CH2CHO 1) +(CH2OCH 1) +(CH3CHO 1) +(CH2OCH2 1) +(C3H3 1) +(pC3H4 1) +(aC3H4 1) +(cC3H4 1) +(aC3H5 1) +(CH3CCH2 1) +(CH3CHCH 1) +(C3H6 1) +(nC3H7 1) +(iC3H7 1) +(C3H8 1) +(CH2CHCO 1) +(C2H3CHO 1) +(CH3CHOCH2 1) +(CH3CH2CHO 1) +(CH3COCH3 1) +(C4H2 1) +(nC4H3 1) +(iC4H3 1) +(C4H4 1) +(nC4H5 1) +(iC4H5 1) +(C4H5-2 1) +(c-C4H5 1) +(C4H6 1) +(C4H612 1) +(C4H6-2 1) +(C4H7 1) +(iC4H7 1) +(C4H81 1) +(C4H82 1) +(iC4H8 1) +(pC4H9 1) +(sC4H9 1) +(iC4H9 1) +(tC4H9 1) +(C4H10 1) +(iC4H10 1) +(H2C4O 1) +(C4H4O 1) +(CH2CHCHCHO 1) +(CH3CHCHCO 1) +(C2H3CHOCH2 1) +(C4H6O23 1) +(CH3CHCHCHO 1) +(C4H6O25 1) +(C5H4O 1) +(C5H5O-13 1) +(C5H5O-24 1) +(C5H4OH 1) +(C5H5OH 1) +(C5H5 1) +(C5H6 1) +(lC5H7 1) +(C6H2 1) +(C6H3 1) +(l-C6H4 1) +(o-C6H4 1) +(C6H5 1) +(C6H6 1) +(C6H5CH2 1) +(C6H5CH3 1) +(C6H5C2H 1) +(C6H5O 1) +(C6H5OH 1) +(C6H4O2 1) +(C6H5CO 1) +(C6H5CHO 1) +(C6H5CH2OH 1) +(OC6H4CH3 1) +(HOC6H4CH3 1) +(C6H4CH3 1) +) +; + } + un-named-reaction-247 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H4 = H2 + H2CC"; + k0 + { + A 7e+47; + beta -9.31; + Ta 50248.7; + } + kInf + { + A 8e+12; + beta 0.44; + Ta 44668.3; + } + F + { + alpha 0.7345; + Tsss 180; + Ts 1035; + Tss 5417; + } + thirdBodyEfficiencies + { + coeffs +111 +( +(AR 0.7) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 2) +(H2O 6) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 2) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1.5) +(CO2 2) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(HCCOH 1) +(CH2CO 1) +(CH3CO 1) +(CH2CHO 1) +(CH2OCH 1) +(CH3CHO 1) +(CH2OCH2 1) +(C3H3 1) +(pC3H4 1) +(aC3H4 1) +(cC3H4 1) +(aC3H5 1) +(CH3CCH2 1) +(CH3CHCH 1) +(C3H6 1) +(nC3H7 1) +(iC3H7 1) +(C3H8 1) +(CH2CHCO 1) +(C2H3CHO 1) +(CH3CHOCH2 1) +(CH3CH2CHO 1) +(CH3COCH3 1) +(C4H2 1) +(nC4H3 1) +(iC4H3 1) +(C4H4 1) +(nC4H5 1) +(iC4H5 1) +(C4H5-2 1) +(c-C4H5 1) +(C4H6 1) +(C4H612 1) +(C4H6-2 1) +(C4H7 1) +(iC4H7 1) +(C4H81 1) +(C4H82 1) +(iC4H8 1) +(pC4H9 1) +(sC4H9 1) +(iC4H9 1) +(tC4H9 1) +(C4H10 1) +(iC4H10 1) +(H2C4O 1) +(C4H4O 1) +(CH2CHCHCHO 1) +(CH3CHCHCO 1) +(C2H3CHOCH2 1) +(C4H6O23 1) +(CH3CHCHCHO 1) +(C4H6O25 1) +(C5H4O 1) +(C5H5O-13 1) +(C5H5O-24 1) +(C5H4OH 1) +(C5H5OH 1) +(C5H5 1) +(C5H6 1) +(lC5H7 1) +(C6H2 1) +(C6H3 1) +(l-C6H4 1) +(o-C6H4 1) +(C6H5 1) +(C6H6 1) +(C6H5CH2 1) +(C6H5CH3 1) +(C6H5C2H 1) +(C6H5O 1) +(C6H5OH 1) +(C6H4O2 1) +(C6H5CO 1) +(C6H5CHO 1) +(C6H5CH2OH 1) +(OC6H4CH3 1) +(HOC6H4CH3 1) +(C6H4CH3 1) +) +; + } + } + un-named-reaction-248 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H4 + H = C2H5"; + k0 + { + A 2.027e+33; + beta -6.642; + Ta 2902.91; + } + kInf + { + A 1.367e+06; + beta 1.463; + Ta 681.824; + } + F + { + alpha -0.569; + Tsss 299; + Ts 9147; + Tss -152.4; + } + thirdBodyEfficiencies + { + coeffs +111 +( +(AR 0.7) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 2) +(H2O 6) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 2) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1.5) +(CO2 2) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(HCCOH 1) +(CH2CO 1) +(CH3CO 1) +(CH2CHO 1) 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C2H3 + H2"; + A 50700; + beta 1.9; + Ta 6516.33; + } + un-named-reaction-250 + { + type reversibleArrheniusReaction; + reaction "C2H4 + O = C2H3 + OH"; + A 15100; + beta 1.9; + Ta 1881.94; + } + un-named-reaction-251 + { + type reversibleArrheniusReaction; + reaction "C2H4 + O = CH3 + HCO"; + A 19200; + beta 1.83; + Ta 110.702; + } + un-named-reaction-252 + { + type reversibleArrheniusReaction; + reaction "C2H4 + O = CH2 + CH2O"; + A 384; + beta 1.83; + Ta 110.702; + } + un-named-reaction-253 + { + type reversibleArrheniusReaction; + reaction "C2H4 + OH = C2H3 + H2O"; + A 3600; + beta 2; + Ta 1257.98; + } + un-named-reaction-254 + { + type reversibleArrheniusReaction; + reaction "C2H4 + HCO = C2H5 + CO"; + A 10000; + beta 2; + Ta 4025.53; + } + un-named-reaction-255 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH = aC3H4 + H"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-256 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH = pC3H4 + H"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-257 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH2 = aC3H5 + H"; + A 2e+10; + beta 0; + Ta 3019.15; + } + un-named-reaction-258 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH2* = H2CC + CH4"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-259 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH2* = aC3H5 + H"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-260 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH3 = C2H3 + CH4"; + A 227; + beta 2; + Ta 4629.36; + } + un-named-reaction-261 + { + type reversibleArrheniusReaction; + reaction "C2H4 + CH3 = nC3H7"; + A 3.3e+08; + beta 0; + Ta 3874.57; + } + un-named-reaction-262 + { + type reversibleArrheniusReaction; + reaction "C2H4 + C2H = C4H4 + H"; + A 1.2e+10; + beta 0; + Ta 0; + } + un-named-reaction-263 + { + type reversibleArrheniusReaction; + reaction "C2H4 + O2 = C2H3 + HO2"; + A 4.22e+10; + beta 0; + Ta 30594; + } + un-named-reaction-264 + { + type reversibleArrheniusReaction; + reaction "C2H4 + C2H3 = C4H7"; + A 7.93e+35; + beta -8.47; + Ta 7155.38; + } + un-named-reaction-265 + { + type reversibleArrheniusReaction; + reaction "C2H4 + HO2 = CH2OCH2 + OH"; + A 2.82e+09; + beta 0; + Ta 8604.57; + } + un-named-reaction-266 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H5 + H = C2H6"; + k0 + { + A 1.99e+35; + beta -7.08; + Ta 3363.83; + } + kInf + { + A 5.21e+14; + beta -0.99; + Ta 795.042; + } + F + { + alpha 0.8422; + Tsss 125; + Ts 2219; + Tss 6882; + } + thirdBodyEfficiencies + { + coeffs +111 +( +(AR 0.7) +(N2 1) +(H 1) +(O 1) +(OH 1) +(HO2 1) +(H2 2) +(H2O 6) +(H2O2 1) +(O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2* 1) +(CH3 1) +(CH4 2) +(HCO 1) +(CH2O 1) +(CH3O 1) +(CH2OH 1) +(CH3OH 1) +(CO 1.5) +(CO2 2) +(C2O 1) +(C2H 1) +(C2H2 1) +(H2CC 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(HCCOH 1) +(CH2CO 1) +(CH3CO 1) +(CH2CHO 1) +(CH2OCH 1) +(CH3CHO 1) +(CH2OCH2 1) +(C3H3 1) 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un-named-reaction-268 + { + type reversibleArrheniusReaction; + reaction "C2H5 + O = CH3 + CH2O"; + A 1.604e+10; + beta 0; + Ta 0; + } + un-named-reaction-269 + { + type reversibleArrheniusReaction; + reaction "C2H5 + O = CH3CHO + H"; + A 8.02e+10; + beta 0; + Ta 0; + } + un-named-reaction-270 + { + type reversibleArrheniusReaction; + reaction "C2H5 + O2 = C2H4 + HO2"; + A 2e+07; + beta 0; + Ta 0; + } + un-named-reaction-271 + { + type reversibleArrheniusReaction; + reaction "C2H5 + HO2 = C2H6 + O2"; + A 3e+08; + beta 0; + Ta 0; + } + un-named-reaction-272 + { + type reversibleArrheniusReaction; + reaction "C2H5 + HO2 = C2H4 + H2O2"; + A 3e+08; + beta 0; + Ta 0; + } + un-named-reaction-273 + { + type reversibleArrheniusReaction; + reaction "C2H5 + HO2 = CH3 + CH2O + OH"; + A 2.4e+10; + beta 0; + Ta 0; + } + un-named-reaction-274 + { + type reversibleArrheniusReaction; + reaction "C2H5 + H2O2 = C2H6 + HO2"; + A 8.7e+06; + beta 0; + Ta 490.108; + } + un-named-reaction-275 + { + type 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+i-C6H5 H6W/94C 6H 5 0 0G 300.000 3000.000 1 + 0.22501663E+02-0.81009977E-02 0.15955695E-04-0.72310371E-08 0.10310424E-11 2 + 0.58473410E+05-0.91224777E+02-0.78585434E+00 0.60221825E-01-0.62890264E-04 3 + 0.36310730E-07-0.87000259E-11 0.64942270E+05 0.28658905E+02 4 +i-C6H7 H6W/94C 6H 7 0 0G 300.000 3000.000 1 + 0.20481506E+02 0.79439697E-03 0.11450761E-04-0.60991177E-08 0.91756724E-12 2 + 0.37728426E+05-0.81812073E+02-0.17099094E+01 0.62486034E-01-0.54290707E-04 3 + 0.26959682E-07-0.58999090E-11 0.44086621E+05 0.33344772E+02 4 +o-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1 + 0.88432961E+01 0.20301474E-01-0.88674269E-05 0.17264292E-08-0.11786047E-12 2 + 0.49317113E+05-0.24014301E+02-0.38454189E+01 0.58391564E-01-0.48644750E-04 3 + 0.16770320E-07-0.78580680E-12 0.52592500E+05 0.40587132E+02 4 +m-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1 + 0.95307283E+01 0.19178549E-01-0.80941481E-05 0.14811132E-08-0.88632260E-13 2 + 0.56865535E+05-0.27623203E+02-0.39450364E+01 0.59887171E-01-0.50811577E-04 3 + 0.17603140E-07-0.72608743E-12 0.60323117E+05 0.40899506E+02 4 +p-C6H4 D11/99C 6H 4 0 0G 300.000 3000.000 1 + 0.98300371E+01 0.18499156E-01-0.75165058E-05 0.12727610E-08-0.61767120E-13 2 + 0.64446117E+05-0.29418266E+02-0.39744728E+01 0.58399867E-01-0.44950713E-04 3 + 0.10307744E-07 0.22412619E-11 0.68058992E+05 0.41168865E+02 4 +l-C6H4Z D11/99C 6H 4 0 0G 300.000 3000.000 1 + 0.11186811E+02 0.17122138E-01-0.73898623E-05 0.14678845E-08-0.10733922E-12 2 + 0.60743207E+05-0.29537384E+02 0.20895090E+01 0.53276263E-01-0.63299172E-04 3 + 0.40811642E-07-0.10598600E-10 0.62662203E+05 0.14613283E+02 4 +nC6H5 D11/99C 6H 5 0 0G 300.000 3000.000 1 + 0.11263281E+02 0.19379666E-01-0.76874276E-05 0.12866819E-08-0.63244650E-13 2 + 0.68052773E+05-0.30487534E+02-0.27013230E+00 0.59389681E-01-0.60963321E-04 3 + 0.33169378E-07-0.71466453E-11 0.70785828E+05 0.26953651E+02 4 +C6H5 D11/99C 6H 5 0 0G 300.000 3000.000 1 + 0.85973110E+01 0.22241630E-01-0.87199978E-05 0.13788785E-08-0.53146056E-13 2 + 0.36261047E+05-0.22954643E+02-0.36931453E+01 0.52178968E-01-0.25558427E-04 3 +-0.70661121E-08 0.75833975E-11 0.39779590E+05 0.41332535E+02 4 +C6H6 D11/99C 6H 6 0 0G 300.000 3000.000 1 + 0.91381245E+01 0.23854433E-01-0.88127726E-05 0.12099021E-08-0.18221503E-13 2 + 0.52043462E+04-0.29115665E+02-0.48437734E+01 0.58427613E-01-0.29485855E-04 3 +-0.69390440E-08 0.82125253E-11 0.91817773E+04 0.43889832E+02 4 +C5H5CH3 P 1/93C 6H 8 0 0G 300.000 2500.000 1 + 0.14628364E+02 0.19849248E-01-0.50529134E-05 0.10556275E-10 0.11381723E-12 2 + 0.55674092E+04-0.56114021E+02-0.45763016E-01 0.29978730E-01 0.61898092E-04 3 +-0.11171783E-06 0.49435803E-10 0.10927480E+05 0.26558569E+02 4 +C5H4CH2 P 1/93C 6H 6 0 0G 300.000 2500.000 1 + 0.75731055E+04-0.18843678E+02 0.17058320E-01-0.65980571E-05 0.93053393E-09 2 +-0.22894220E+07-0.40003195E+05 0.78428810E+02-0.43919629E+00 0.13370259E-02 3 +-0.14196110E-05 0.56357985E-09 0.22226365E+05-0.41005380E+03 4 +C6H5C6H5 HW /94C 12H 10 0 0G 300.000 3000.000 1 + 0.50761871E+02-0.34501564E-01 0.50293413E-04-0.21559579E-07 0.30097192E-11 2 + 0.21538867E+04-0.24670712E+03-0.10283234E+02 0.12428707E+00-0.95990268E-04 3 + 0.32294793E-07-0.23045229E-11 0.20165258E+05 0.72707947E+02 4 +C6H5C2H H6W/94C 8H 6 0 0G 300.000 3000.000 1 + 0.24090759E+02 0.78232400E-03 0.11453964E-04-0.61620504E-08 0.93346685E-12 2 + 0.27429445E+05-0.10499631E+03-0.52645016E+01 0.84511042E-01-0.76597848E-04 3 + 0.33216978E-07-0.47673063E-11 0.35566242E+05 0.46378815E+02 4 +C6H5CH3 L 6/87C 7H 8 0 0G 200.000 6000.000 1 + 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 +-0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 +-0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 0.60135835E+04 4 +C6H5CH2 T08/90C 7H 7 0 0G 200.000 6000.000 1 + 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 + 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 +-0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 0.25317186E+05 4 +C6H5C2H3 T12/94C 8H 8 0 0G 298.150 5000.000 1 + 0.16139277E+02 0.24210847E-01-0.72678359E-05 0.11392276E-08-0.72984881E-13 2 + 0.10249251E+05-0.61169437E+02-0.10717708E+02 0.12666725E+00-0.17762493E-03 3 + 0.14344049E-06-0.47616577E-10 0.16597133E+05 0.71526331E+02 0.17723291E+05 4 +C6H5CH2OH L 7/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1 + 0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2 +-0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3 +-0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02-0.12077200E+05 4 +C6H5CHO L 3/86C 7H 6O 1 0G 298.150 5000.000 1000.00 1 + 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2 +-0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3 +-0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02-0.44259974E+04 4 +C6H5CO EST/BUR P 1/93C 7H 5O 1 0G 300.000 2500.000 1 + 0.13374409E+02 0.23999289E-01-0.10465724E-04 0.21669131E-08-0.18007045E-12 2 + 0.69147837E+04-0.44659218E+02-0.20251155E+01 0.61512541E-01-0.31603653E-04 3 +-0.69724599E-08 0.79835149E-11 0.11255803E+05 0.35778175E+02 4 +C6H4O2 PUML96C 6H 4O 2 0G 300.000 5000.000 1000.000 1 + 0.11730840E+02 0.23614995E-01-0.10234576E-04 0.19532174E-08-0.12746022E-12 2 +-0.21085770E+05-0.36300453E+02-0.95193005E+00 0.57842445E-01-0.38214439E-04 3 + 0.46312656E-08 0.36296651E-11-0.17611047E+05 0.29239513E+02 4 +C6H5O T05/02C 6H 5O 1 0G 200.000 6000.000 1000.000 1 + 1.37221720E+01 1.74688771E-02-6.35504520E-06 1.03492308E-09-6.23410504E-14 2 + 2.87274751E+02-4.88181680E+01-4.66204455E-01 4.13443975E-02 1.32412991E-05 3 +-5.72872769E-08 2.89763707E-11 4.77858391E+03 2.76990274E+01 6.49467016E+03 4 +C6H5OH L 4/84C 6H 6O 1 0G 300.000 5000.000 1 + 0.14912073E 02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 +-0.18375199E 05-0.55924103E 02-0.16956539E 01 0.52271299E-01-0.72024050E-05 3 +-0.35859603E-07 0.20449073E-10-0.13284121E 05 0.32542160E 02-0.11594207E 05 4 +C6H5C2H5 A 6/83C 8H 10 0 0G 300. 3000. 1000.00 1 + 0.3878978E 01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2 + -0.5024922E 03 0.3837099E 01 -0.7266845E 01 0.1003089E 00 -0.9651715E-04 3 + 0.5565908E-07 -0.1453370E-10 0.1987290E 04 0.5857746E 02 0.3529492E+04 4 +HOC6H4CH3 AVG CRESOL6/87C 7H 8O 1 0G 200.000 6000.000 1000.00 1 + 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 +-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 +-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 +OC6H4CH3 EST/BUR P 1/93C 7H 7O 1 0G 300.000 2500.000 1 + 0.22609371E+02 0.75646150E-02 0.65960894E-05-0.47150865E-08 0.80409063E-12 2 +-0.82025244E+04-0.97292511E+02-0.28855777E+00 0.48003536E-01 0.18032993E-04 3 +-0.61741488E-07 0.28852587E-10-0.68945581E+03 0.26720068E+02 4 +bi-C6H5CH2 A 6/83C 14H 14 0 0G 300. 3000. 1000.00 1 + 0.7292035E 01 0.9250200E-01 -0.5168641E-04 0.1362709E-07 -0.1381148E-11 2 + 0.1031673E 05 -0.1132738E 02 -0.1388958E 02 0.1720984E 00 -0.1700660E-03 3 + 0.9601888E-07 -0.2373253E-10 0.1503234E 05 0.9270736E 02 0.1721641E+05 4 +C10H8 H6W/94C 10H 8 0 0G 300.000 3000.000 1 + 0.36468643E+02-0.15419513E-01 0.30160038E-04-0.13700120E-07 0.19582730E-11 2 + 0.35091445E+04-0.17329489E+03-0.94505043E+01 0.11137849E+00-0.10345667E-03 3 + 0.52800392E-07-0.11804439E-10 0.16695594E+05 0.65187668E+02 4 +C6H4CH3 P 1/93C 7H 7 0 0G 300.000 2500.000 1 + 0.11615498E+02 0.27431838E-01-0.10899345E-04 0.18641830E-08-0.10191607E-12 2 + 0.31209334E+05-0.38994637E+02-0.31415942E+01 0.56723077E-01-0.86885111E-05 3 +-0.34249616E-07 0.19266902E-10 0.35738547E+05 0.39742840E+02 4 +ENDOFDATA diff --git a/USC_MECH_II/trandat.txt b/USC_MECH_II/trandat.txt new file mode 100644 index 0000000..2c025af --- /dev/null +++ b/USC_MECH_II/trandat.txt @@ -0,0 +1,227 @@ + +AR 0 136.500 3.330 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 ! * +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH4 2 141.400 3.746 0.000 2.600 13.000 +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +HCO 2 498.000 3.590 0.000 0.000 0.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE + +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +H2CC 2 209.000 4.100 0.000 0.000 2.500 +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * + +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 2 252.000 4.760 0.000 0.000 1.000 ! JAM +aC3H4 1 252.000 4.760 0.000 0.000 1.000 +pC3H4 1 252.000 4.760 0.000 0.000 1.000 +cC3H4 1 252.000 4.760 0.000 0.000 1.000 +CH2OCH2 1 252.000 4.760 0.000 0.000 1.000 +CH2OCH 1 252.000 4.760 0.000 0.000 1.000 +CH3CH2CHO 1 252.000 4.760 0.000 0.000 1.000 + +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +iC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +nC4H3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H4 2 357.000 5.180 0.000 0.000 1.000 ! JAM +iC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +nC4H5 2 357.000 5.180 0.000 0.000 1.000 ! JAM +C4H5-2 2 357.000 5.180 0.000 0.000 1.000 ! +C4H6 2 357.000 5.180 0.000 0.000 1.000 +C4H6-2 2 357.000 5.180 0.000 0.000 1.000 +C4H612 2 357.000 5.180 0.000 0.000 1.000 +CH3CHOCH2 2 357.000 5.180 0.000 0.000 1.000 + +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C5H5 1 357.000 5.180 0.000 0.000 1.000 +C5H6 1 357.000 5.180 0.000 0.000 1.000 +lC5H7 1 357.000 5.180 0.000 0.000 1.000 +C4H6O25 1 357.000 5.180 0.000 0.000 1.000 +C4H6O23 1 357.000 5.180 0.000 0.000 1.000 +C4H4O 1 357.000 5.180 0.000 0.000 1.000 +CH2CHCO 1 357.000 5.180 0.000 0.000 1.000 +CH3CHOCH2 1 357.000 5.180 0.000 0.000 1.000 +CH2CHCHCHO 1 357.000 5.180 0.000 0.000 1.000 +CH3CHCHCO 1 357.000 5.180 0.000 0.000 1.000 +C2H3CHOCH2 1 357.000 5.180 0.000 0.000 1.000 +CH3CHCHCHO 1 357.000 5.180 0.000 0.000 1.000 + +C6H 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H3 2 357.000 5.180 0.000 0.000 1.000 ! +l-C6H4 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +nC6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H5 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +l-C6H6 2 412.300 5.349 0.000 0.000 1.000 !(SVE) +n-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +i-C6H7 2 412.300 5.349 0.000 0.000 1.000 !(JAM) +C6H8 2 412.300 5.349 0.000 0.000 1.000 !(JAM) + +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +H 0 145.000 2.050 0.000 0.000 0.000 +H2 1 38.000 2.920 0.000 0.790 280.000 +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 + + +The Lennard-Jones parameters of polycyclic aromatic hydrocarbons were estimated +based on the critical temperature and pressure. See H. Wang and M. Frenklach, +"Transport Properties of Polycyclic Aromatic Hydrocarbons for Flame Modeling." +Combustion and Flame, 96:163-170 (1994) + +c-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H6 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5CH3 2 495.3 5.68 0.43 12.30 1.000 ! +C6H5C2H3 2 546.2 6.00 0.13 15.00 1.000 ! +C6H5CH2 2 495.3 5.68 0.43 12.30 1.000 ! +C6H5C2H 2 535.6 5.72 0.77 12.00 1.000 ! +A2 2 630.4 6.18 0.00 16.50 1.000 ! +c-C6H7 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C5H4OH 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5O 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5OH 2 464.8 5.29 0.00 10.32 0.000 ! benze + +aC3H5 2 266.800 4.982 0.000 0.000 1.000 +CH3CCH2 2 266.800 4.982 0.000 0.000 1.000 +CH3CHCH 2 266.800 4.982 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +iC3H7 2 266.800 4.982 0.000 0.000 1.000 +nC3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +iC4H5 2 357.000 5.176 0.000 0.000 1.000 +C4H6 2 357.000 5.176 0.000 0.000 1.000 +C4H7 2 357.000 5.176 0.000 0.000 1.000 +iC4H7 2 357.000 5.176 0.000 0.000 1.000 +C4H81 2 357.000 5.176 0.000 0.000 1.000 +C4H82 2 357.000 5.176 0.000 0.000 1.000 +iC4H8 2 357.000 5.176 0.000 0.000 1.000 +tC4H9 2 357.000 5.176 0.000 0.000 1.000 +iC4H9 2 357.000 5.176 0.000 0.000 1.000 +pC4H9 2 357.000 5.176 0.000 0.000 1.000 +sC4H9 2 357.000 5.176 0.000 0.000 1.000 +C4H10 2 357.000 5.176 0.000 0.000 1.000 +iC4H10 2 357.000 5.176 0.000 0.000 1.000 +CH3COCH3 2 357.000 5.176 0.000 0.000 1.000 +C2H3CHO 2 357.000 5.176 0.000 0.000 1.000 +iC4H7O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 + +C5H5O(2,4) 2 494 5.2 1.6 0.0 1.0 +C5H5O(1,2) 2 494 5.2 1.6 0.0 1.0 +C5H5O(1,3) 2 494 5.2 1.6 0.0 1.0 +C4H5 2 329 5.1 0.0 0.0 1.0 +c-C4H5 2 329 5.1 0.0 0.0 1.0 +C6H5CO 2 593 5.5 2.8 0.0 1.0 +C6H5CHO 2 593 5.47 2.8 0.0 1.0 +C6H5C2H5 2 485 5.425 0.4 0.0 1.0 +C6H4O2 2 485 5.425 0.4 0.0 1.0 +HOC6H4CH3 2 567 5.60 1.6 0.0 1.0 +C6H5CH2OH 2 572 5.82 1.7 0.0 1.0 +bi-C6H5CH2 2 620 7.24 0.0 0.0 1.0 +C5H5OH 2 464.800 5.290 0.000 10.320 0.000 ! as C5H4OH, ZD99 +C5H4OH 2 464.800 5.290 0.000 10.320 0.000 ! benze +o-C6H4 2 464.8 5.29 0.00 10.32 0.000 ! benze +C6H5C6H5 2 676.5 6.31 0.00 20.00 1.000 ! biphe +OC6H4CH3 2 567 5.6 1.6 0.0 1.000 +C10H8 2 630.4 6.18 0.00 16.50 1.000 ! napht +halene +C6H4CH3 2 495.3 5.68 0.43 12.30 1.000 ! + + + 1-15: Species name + 16-80: Molecular parameters + molecule index: 0 = atom, 1= linear molec. + 2 = nonlinear molec. + L-J potential well depth, e/kb (K) + L-J collision diameter, s,  + Dipole moment, f, Debye + Polarizability, `, 2 + Rotational relaxation number, Zrot at 298K + Comments +END +H HE -9.66994265100 2.10026266000 -0.07705964500 0.00546112600 ! Middha et al, Proc. Comb. Inst., Vol. 29 + 0.93003284006 0.08015000695 -0.00947327267 0.00063458775 + 0.87637862374 0.10238278295 -0.01480299828 0.00098803605 + 1.06001553391 -0.05992751365 0.01026504945 -0.00073450868 +H H2 -11.74984983000 3.15068443400 -0.25747189600 0.01589155500 ! Middha et al, Proc. Comb. Inst., Vol. 29 + 0.68564849197 0.15339038119 -0.01367350360 0.00032210353 + 0.67794933764 0.13747070299 -0.01105868963 0.00016576525 + 0.65119387990 0.08215979427 -0.00438944167 -0.00027358319 +H2 HE -12.75127347000 3.42444798700 -0.28472577300 0.01593170100 ! Middha et al, Proc. Comb. Inst., Vol. 29 + 0.59534394712 0.20780905298 -0.02484767627 0.00100127755 + 0.67714740207 0.13579177260 -0.01142533631 0.00018885880 + 0.65191818266 0.08365135783 -0.00445010155 -0.00025986744 +H AR -9.05107284400 1.61614185700 -0.00287779500 0.00130541500 ! AIChE 2002 + 0.68819287418 0.15342306998 -0.01769949486 0.00088795976 + 0.69683113086 0.17157988788 -0.02435683182 0.00136547873 + 0.67026727852 0.11433417790 -0.01504070012 0.00051875848 +N H2 -11.06296595000 2.35003553100 -0.10371499000 0.00580309100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 + 1.31576376016 -0.13458345098 0.02492533153 -0.00119098283 + 6.99070003974 -2.59649971924 0.37720200602 -0.01788555212 + 1.28549476326 -0.20526851249 0.03796449261 -0.00230740895 +N N2 -14.50976666000 3.27038987700 -0.22411274000 0.01070436600 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 + 1.28549476326 -0.20526851249 0.03796449261 -0.00230740895 + 1.31470940230 -0.12581573177 0.02093874922 -0.00091239288 + 1.18530004024 -0.00109904512 -0.00679031552 0.00082436382 +H O2 -11.04103178000 2.40427694900 -0.10279690200 0.00532644300 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 + 1.29254489763 -0.18498887975 0.04271031056 -0.00260823132 + 1.99269990199 -0.27220069165 0.02059506743 0.00016444098 + 1.27566027457 -0.22786150854 0.04449949355 -0.00274619496 +O O2 -14.60250025000 3.29049804400 -0.22351565500 0.01068641100 ! Stallcop et al, Phys. Rev. A, 64, Art. 042722 + 1.29827044958 -0.17304622424 0.03635310801 -0.00206726443 + 9.96160341198 -3.95288550918 0.58275322682 -0.02828930035 + 1.26594984746 -0.24767207966 0.04946972829 -0.00300929402 +H N2 -13.27028844000 3.51865269300 -0.29664901800 0.01643138100 ! Stallcop et al, J. Chem. Phys., 97, 3431 (1992) + 1.33864596568 -0.08545398502 0.00922905086 0.00004406488 + -2.20299987672 1.59160087079 -0.25339378410 0.01364477086 + 1.27615648812 -0.22593374251 0.04641828877 -0.00310151225 +H2 N2 -10.99943193000 2.20257995900 -0.08115516500 0.00440608700 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709 + 1.31648435027 -0.13202102692 0.02416204045 -0.00120258929 + 1.94229781522 -0.41910587564 0.06711915359 -0.00336850295 + 1.29072759648 -0.19301215992 0.03398993578 -0.00196835629 +N2 N2 -16.51750614000 4.05271572500 -0.34593622800 0.01671006600 ! Stallcop et al, Phys. Rev. A, 62, Art. 062709 + 1.35301607939 -0.05405097875 -0.00113356164 0.00059799157 + 3.61489786826 -1.08630677454 0.15481851859 -0.00723438967 + 1.25620046061 -0.26881554497 0.05577645068 -0.00340833729 +H2 H2 -9.96095484000 2.05602189500 -0.06497689600 0.00413678100 ! Stallcop et al, J. Thermophys. Heat Tra., 12, 514 (1998) + 1.32208755845 -0.12074925804 0.02204710917 -0.00105955055 + 3.63140155962 -1.13979323643 0.16942078618 -0.00812678015 + 1.29811062932 -0.17814060954 0.02956707397 -0.00170200851 +ENDDIFF +