! Detailed n-Heptane mechanism ! Supplement to the publication !------------------------------------------------------------------------------------------------ ! Comprehensive kinetic modeling and experimental study of a fuel-rich, premixed n heptane flame ! L. Seidel, K. Moshammer, X. Wang, T. Zeuch, K. Kohse-Höinghaus, F. Mauss ! Combustion and Flame Volume 162, Issue 5, May 2015, Pages 2045–2058 ! http://dx.doi.org/10.1016/j.combustflame.2015.01.002. !(http://www.sciencedirect.com/science/article/pii/S001021801500005X) ! Abstract: ! An existing comprehensive kinetic hydrocarbon oxidation model has been augmented and revised for ! a detailed analysis of n-heptane flame chemistry. The analysis was enabled by experiments in which ! the detailed species composition in a fuel-rich flat premixed (phi=1.69) n-heptane flame at ! 40mbar has been studied by flame-sampling molecular-beam mass spectrometry using electron impact ! ionization. Mole fraction profiles of more than 80 different species have been measured and ! compared against the new detailed kinetic model consisting of 349 species and 3686 elementary ! reactions. For all major products and most of the minor intermediates, a good agreement of the ! modeling results with the experimentally-observed mole fraction profiles has been found. ! The presence of low- and intermediate-temperature chemistry close to the burner surface was ! consistently observed in the experiment and the simulation. With the same kinetic model, ! n-heptane auto-ignition timing, flame speeds and species composition in a jet-stirred reactor ! have been successfully simulated for a broad range of temperatures (500–2000 K) and pressures ! (1–40 mbar). ! The comprehensive nature and wide applicability of the new model were further demonstrated by ! the examination of various target experiments for other C1 to C7 fuels. !------------------------------------------------------------------------------------------------ ! n-Heptane: N-C7H16 !------------------- ! List of major updates ! + The C1-C4 chemistry is based on the mechanism of ! -Schenk et al. Combust. Flame (2013) 487-503 which is based on ! -Oßwald et al. Z. Phys Chem. 225 (2011) 1029-1054 which is based on ! -Hoyermann et al. Phys. Chem. Chem. Phys. (6) (2004) 3824-3835 ! + This mechanism also includes an updated Ethanol, Benzene and Toluene chemistry compiled ! from various sources ! + The PAH formation chemistry is based on the PhD thesis from Fabian Mauss ! with modification discussed in the publication ! + The n-Heptane reaction scheme is based on the detailed scheme published in ! Ahmed et al. Z.Phys. Chem. 223 (2009) 551-563 with the following modifications: ! - more possible products are considered due to extended C1-C4 chemistry ! - Species have been renamed ! - Updated rates for H abstraction and beta scission of C7H15 and C7H14 ! isomers ! - Low temperature chemistry for butene and butane isomers !------------------ ! Additional changes to the mechanism provided in the supplement ! 2015-03-18: Lars Seidel + Zisis Malliotakis: Fixed some format issues for Chemkin Pro ! 2015 Nov&De.: Lars Seidel: Updated some References and standartise of numeric format for some reactions ! 2015 Dec.: Lumping of I-A-C5H10 and C5H10-M2D1 which represented similar isomers. ! 2015 Dec.: Format update for High pressure limit of C2H3(+M)=C2H2+H(+M) ! 2016-03-01: Lars Seidel + Meirong Zeng ! + Update error in unit conversion for C2H4+H=C2H3+H2 ! + Updated rate for C4H9-2=CH3+C3H6 ELEMENTS C H O N AR END SPECIES A1 A1- A1C2H A1C2H2-R1 A1C2H2-R2 A1C2HAC A1C2H-M A1C2H-O A1CH2 A1CH2OH A1CH3 A1CH3-M A1CHO A1CO A1R5 A1R5- A2 A2R5 A2R5- A2R5C2H A2R5C2H* A2-X A3R5 A3R5- ANC2HAC AR C C-2-C4H8 C2H C2H2 C2H3 C2H3CHO C2H3CO C2H3COCH3 C2H4 C2H4COC2H3-1 C2H4COC2H5-1 C2H4O1-2 C2H4O2H C2H5 C2H5CHCO C2H5CHO C2H5CO C2H5COC2H3 C2H5COCH2 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C2O C3H2 C3H3 C3H4 C3H4O C3H4P C3H5 C3H5O C3H5-T C3H6 C3H6CHO-1 C3H6COC2H5-1 C3H6COCH3-1 C3H8 C4H C4H10 C4H10O2-HP1 C4H10O2-HP2 C4H2 C4H4 C4H6 C4H612 C4H7P-1 C4H7S-1 C4H8-1 C4H8-2 C4H8O3-A1HP2 C4H8O3-A1HP3 C4H8O3-A1HP4 C4H8O3-A2HP1 C4H8O3-A2HP3 C4H8O3-A2HP4 C4H8O-E12 C4H8O-E13 C4H8O-E14 C4H8O-E23 C4H9-1 C4H9-2 C4H9O2-HP1R2 C4H9O2-HP1R3 C4H9O2-HP1R4 C4H9O2-HP2R1 C4H9O2-HP2R3 C4H9O2-HP2R4 C4H9O2-P1 C4H9O2-P2 C4H9O4-HP1P2 C4H9O4-HP1P3 C4H9O4-HP1P4 C4H9O4-HP2P1 C4H9O4-HP2P3 C4H9O4-HP2P4 C5H10-D1 C5H10-D2 C5H10-M2D1 C5H10-M2D2 C5H10-M2D3 C5H11-M2R1 C5H11-M2R2 C5H11-M2R3 C5H11-M2R4 C5H11-R1 C5H11-R2 C5H11-R3 C5H12-M2 C5H2 C5H3 C5H7-D1D3R5 C5H8-13 C5H9 C5H9-M2D1R3 C5H9-M2D1R4 C5H9-M2D2R1 C5H9-M2D2R4 C5H9-M2D3R1 C5H9-M2D3R2 C6H C6H10 C6H10-13 C6H11 C6H12-D1 C6H12-D2 C6H12-D3 C6H13-R1 C6H13-R2 C6H13-R3 C6H2 C6H3 C6H4-1 C6H6-1 C6H8 C6H9-1 C6H9-2 C7H12 C7H13 C7H14-D1 C7H14-D2 C7H14-D3 C7H14O3-A1HP2 C7H14O3-A1HP3 C7H14O3-A1HP4 C7H14O3-A1HP5 C7H14O3-A2HP1 C7H14O3-A2HP3 C7H14O3-A2HP4 C7H14O3-A2HP5 C7H14O3-A2HP6 C7H14O3-A3HP1 C7H14O3-A3HP2 C7H14O3-A3HP4 C7H14O3-A3HP5 C7H14O3-A3HP6 C7H14O3-A3HP7 C7H14O3-A4HP1 C7H14O3-A4HP2 C7H14O3-A4HP3 C7H14O-E12 C7H14O-E13 C7H14O-E14 C7H14O-E15 C7H14O-E23 C7H14O-E24 C7H14O-E25 C7H14O-E26 C7H14O-E34 C7H14O-E35 C7H15O2-HP1R2 C7H15O2-HP1R3 C7H15O2-HP1R4 C7H15O2-HP1R5 C7H15O2-HP2R1 C7H15O2-HP2R3 C7H15O2-HP2R4 C7H15O2-HP2R5 C7H15O2-HP2R6 C7H15O2-HP3R1 C7H15O2-HP3R2 C7H15O2-HP3R4 C7H15O2-HP3R5 C7H15O2-HP3R6 C7H15O2-HP3R7 C7H15O2-HP4R1 C7H15O2-HP4R2 C7H15O2-HP4R3 C7H15O2-P1 C7H15O2-P2 C7H15O2-P3 C7H15O2-P4 C7H15O4-HP1P2 C7H15O4-HP1P3 C7H15O4-HP1P4 C7H15O4-HP1P5 C7H15O4-HP2P1 C7H15O4-HP2P3 C7H15O4-HP2P4 C7H15O4-HP2P5 C7H15O4-HP2P6 C7H15O4-HP3P1 C7H15O4-HP3P2 C7H15O4-HP3P4 C7H15O4-HP3P5 C7H15O4-HP3P6 C7H15O4-HP3P7 C7H15O4-HP4P1 C7H15O4-HP4P2 C7H15O4-HP4P3 C7H15O-O1 C7H15O-O2 C7H15O-O3 C7H15O-O4 C7H15-R1 C7H15-R2 C7H15-R3 C7H15-R4 C7H16O2-HP1 C7H16O2-HP2 C7H16O2-HP3 C7H16O2-HP4 CC4H8O C-C6H7 CH CH2-1 CH2-3 CH2CH2CHO CH2CH2COCH3 CH2CH2OH CH2CHO CH2CO CH2O CH2OH CH3 CH3CHCO CH3CHO CH3CHOH CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH2 CH3COCH3 CH3O CH3O2 CH3O2H CH3OCH3-DME CH3OH CH4 CO CO2 CYC5H5- CYC5H6 CYC6H4 FC6H6 H H2 H2C4O H2O H2O2 HCCO HCO HO2 HOC2H4O2 I-A-C5H8 I-A-C5H9P I-A-C5H9S I-C3H5CHO I-C3H5CO I-C3H7 I-C3H7CHO I-C3H7O I-C3H7O2 I-C3H7O2H I-C4H10 I-C4H3 I-C4H5 I-C4H6O I-C4H6O2H I-C4H6O3 I-C4H6OH I-C4H7 I-C4H7CO I-C4H7O I-C4H7O2 I-C4H7O2H I-C4H7O4 I-C4H7OH I-C4H8 I-C4H8O I-C4H8O2H-I I-C4H8O2H-T I-C4H8O3-T I-C4H8OH I-C4H9 I-C4H9O I-C4H9O2 I-C4H9O2H I-C4H9O4-T I-C6H5 I-C6H7 IO2C4H8OH N2 N-C3H7 N-C3H7CHCO N-C3H7CHO N-C3H7CO N-C3H7COC2H4-1 N-C3H7COCH2 N-C3H7O N-C3H7O2 N-C3H7O2H N-C4H3 N-C4H5 N-C4H9CHO N-C4H9CO N-C4H9COCH2 N-C5H11CHO N-C5H11CO N-C5H12 N-C6H5 N-C6H7 N-C7H16 O O2 OA1 OA1CH3-M OCYC5H4 OCYC5H5 OH OHA1 OHA1CH3-M OHCYC5H4- P2 T-C3H6OH T-C4H8O2H-I T-C4H9 T-C4H9O T-C4H9O2 T-C4H9O2H TOLA2 END REACTIONS ! Sub mechanism for iso-pentane oxidation - high temperature only !------------------------------------------------------------------------------------ ! Class 1: iso-pentane- unimolecular fuel decomposition !------------------------------------------------------------------------------------ !maintained n-heptane coefficients C5H12-M2=H+C5H11-M2R4 2.500E+27 -3.80 9.702E+04 C5H12-M2=H+C5H11-M2R3 2.500E+27 -3.80 9.702E+04 C5H12-M2=H+C5H11-M2R1 3.760E+54 -11.36 1.217E+05 C5H12-M2=H+C5H11-M2R2 3.560E+55 -11.38 1.158E+05 C5H12-M2=>CH3+I-C4H9 7.510E+49 -9.38 9.633E+04 C5H12-M2=CH3+C4H9-2 1.180E+50 -9.82 9.840E+04 C5H12-M2=C2H5+I-C3H7 1.000E+50 -9.66 9.804E+04 !-------------------------------------------------------------------------------------- ! Class 2: iso-pentane- H-Atom abstraction from the fuel (alkyl radicals) !-------------------------------------------------------------------------------------- H+C5H12-M2=H2+C5H11-M2R4 1.689E+08 2.00 7.700E+03 H+C5H12-M2=H2+C5H11-M2R3 4.900E+07 2.00 4.999E+03 H+C5H12-M2=H2+C5H11-M2R1 1.128E+06 2.75 6.280E+03 H+C5H12-M2=H2+C5H11-M2R2 6.020E+05 2.40 2.583E+03 OH+C5H12-M2=H2O+C5H11-M2R4 5.250E+09 0.97 1.591E+03 OH+C5H12-M2=H2O+C5H11-M2R3 4.680E+07 1.61 -3.600E+01 OH+C5H12-M2=H2O+C5H11-M2R1 1.068E+11 1.80 1.431E+03 OH+C5H12-M2=H2O+C5H11-M2R2 1.700E+05 1.90 -1.451E+03 O+C5H12-M2=OH+C5H11-M2R4 1.980E+06 2.40 5.501E+03 O+C5H12-M2=OH+C5H11-M2R3 2.360E+05 2.50 2.200E+03 O+C5H12-M2=OH+C5H11-M2R1 1.710E+06 2.50 3.645E+03 O+C5H12-M2=OH+C5H11-M2R2 6.010E-10 6.36 8.930E+02 CH3+C5H12-M2=CH4+C5H11-M2R4 6.510E+11 0.00 1.160E+04 CH3+C5H12-M2=CH4+C5H11-M2R3 4.000E+11 0.00 9.499E+03 CH3+C5H12-M2=CH4+C5H11-M2R1 8.820E-01 3.87 6.808E+03 CH3+C5H12-M2=CH4+C5H11-M2R2 8.960E+03 2.33 6.147E+03 HO2+C5H12-M2=H2O2+C5H11-M2R4 8.040E+12 0.00 1.940E+04 HO2+C5H12-M2=H2O2+C5H11-M2R3 4.880E+12 0.00 1.700E+04 HO2+C5H12-M2=H2O2+C5H11-M2R1 1.008E+14 0.00 2.043E+04 HO2+C5H12-M2=H2O2+C5H11-M2R2 2.800E+12 0.00 1.601E+04 CH3O+C5H12-M2=CH3OH+C5H11-M2R4 1.581E+11 0.00 7.001E+03 CH3O+C5H12-M2=CH3OH+C5H11-M2R3 1.096E+12 0.00 4.999E+03 CH3O+C5H12-M2=CH3OH+C5H11-M2R1 1.920E+12 0.00 7.000E+03 CH3O+C5H12-M2=CH3OH+C5H11-M2R2 1.900E+10 0.00 2.800E+03 O2+C5H12-M2=HO2+C5H11-M2R4 1.251E+13 0.00 4.899E+04 O2+C5H12-M2=HO2+C5H11-M2R3 2.000E+13 0.00 4.758E+04 O2+C5H12-M2=HO2+C5H11-M2R1 2.520E+14 0.00 5.076E+04 O2+C5H12-M2=HO2+C5H11-M2R2 7.000E+12 0.00 4.606E+04 C2H5+C5H12-M2=C2H6+C5H11-M2R4 5.010E+10 0.00 1.340E+04 C2H5+C5H12-M2=C2H6+C5H11-M2R3 5.000E+10 0.00 1.040E+04 C2H5+C5H12-M2=C2H6+C5H11-M2R1 6.000E+11 0.00 1.340E+04 C2H5+C5H12-M2=C2H6+C5H11-M2R2 1.000E+11 0.00 7.900E+03 C2H3+C5H12-M2=C2H4+C5H11-M2R4 5.010E+11 0.00 1.800E+04 C2H3+C5H12-M2=C2H4+C5H11-M2R3 4.000E+11 0.00 1.680E+04 C2H3+C5H12-M2=C2H4+C5H11-M2R1 6.000E+12 0.00 1.800E+04 C2H3+C5H12-M2=C2H4+C5H11-M2R2 2.000E+11 0.00 1.430E+04 CH3O2+C5H12-M2=CH3O2H+C5H11-M2R4 6.060E+12 0.00 2.043E+04 CH3O2+C5H12-M2=CH3O2H+C5H11-M2R3 4.040E+12 0.00 1.770E+04 CH3O2+C5H12-M2=CH3O2H+C5H11-M2R1 1.212E+13 0.00 2.043E+04 CH3O2+C5H12-M2=CH3O2H+C5H11-M2R2 2.020E+12 0.00 1.770E+04 !-------------------------------------------------------------------------------------- !Class 3: iso-pentane- Alkyl radical decomposition !-------------------------------------------------------------------------------------- C2H4+I-C3H7=C5H11-M2R4 8.500E+10 0.00 1.060E+04 CH3+C4H8-1=C5H11-M2R3 8.500E+10 0.00 7.800E+03 CH3+I-C4H8=C5H11-M2R2 8.500E+10 0.00 7.800E+03 C2H5+C3H6=C5H11-M2R1 8.500E+10 0.00 1.060E+04 C4H8-1+CH3=C5H11-M2R1 8.500E+10 0.00 7.800E+03 C5H10-M2D1+H=C5H11-M2R1 8.500E+10 0.00 7.800E+03 !other C5H10-M2D1+H=C5H11-M2R2 1.000E+13 0.00 1.200E+03 C5H10-M2D2+H=C5H11-M2R2 1.000E+13 0.00 2.900E+03 !addition at tertiary H C5H10-M2D2+H=C5H11-M2R3 8.500E+10 0.00 7.800E+03 !other C5H10-M2D3+H=C5H11-M2R3 1.000E+13 0.00 1.200E+03 C5H10-M2D3+H=C5H11-M2R4 1.000E+13 0.00 2.900E+03 !-------------------------------------------------------------------------------------- !Class 5: iso-pentane- Alkyl radical isomerisation !-------------------------------------------------------------------------------------- C5H11-M2R1=>C5H11-M2R2 5.480E+08 1.62 3.872E+04 C5H11-M2R2=>C5H11-M2R1 1.740E+07 2.01 4.123E+04 C5H11-M2R1=>C5H11-M2R3 1.390E+09 0.98 3.372E+04 C5H11-M2R3=>C5H11-M2R1 4.410E+07 1.38 3.623E+04 C5H11-M2R4=>C5H11-M2R2 1.390E+09 0.98 3.372E+04 C5H11-M2R2=>C5H11-M2R4 4.410E+07 1.38 3.623E+04 C5H11-M2R4=>C5H11-M2R3 5.480E+08 1.62 3.872E+04 C5H11-M2R3=>C5H11-M2R4 1.740E+07 2.01 4.123E+04 !-------------------------------------------------------------------------------------- !Class 6: iso-pentane- H-abstraction from Olefin !-------------------------------------------------------------------------------------- ! via H C5H10-M2D1+H=C5H9-M2D1R4+H2 1.000E+12 0.00 3.903E+03 C5H10-M2D1+H=C5H9-M2D1R3+H2 1.000E+12 0.00 3.903E+03 C5H10-M2D2+H=C5H9-M2D2R4+H2 1.000E+12 0.00 3.903E+03 C5H10-M2D2+H=C5H9-M2D2R1+H2 1.000E+12 0.00 3.903E+03 C5H10-M2D3+H=C5H9-M2D3R1+H2 1.000E+12 0.00 3.903E+03 C5H10-M2D3+H=C5H9-M2D3R2+H2 1.000E+12 0.00 3.903E+03 ! via OH C5H10-M2D1+OH=C5H9-M2D1R4+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D1+OH=C5H9-M2D1R3+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D2+OH=C5H9-M2D2R4+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D2+OH=C5H9-M2D2R1+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D3+OH=C5H9-M2D3R1+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D3+OH=C5H9-M2D3R2+H2O 1.000E+12 0.00 1.231E+03 ! via O C5H10-M2D1+O=C5H9-M2D1R4+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D1+O=C5H9-M2D1R3+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D2+O=C5H9-M2D2R4+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D2+O=C5H9-M2D2R1+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D3+O=C5H9-M2D3R1+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D3+O=C5H9-M2D3R2+OH 1.000E+12 0.00 4.003E+03 ! via CH3 C5H10-M2D1+CH3=C5H9-M2D1R4+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D1+CH3=C5H9-M2D1R3+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D2+CH3=C5H9-M2D2R4+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D2+CH3=C5H9-M2D2R1+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D3+CH3=C5H9-M2D3R1+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D3+CH3=C5H9-M2D3R2+CH4 2.000E+11 0.00 7.290E+03 !-------------------------------------------------------------------------------------- !Class 7: iso-pentane- Addition of radical species to Olefin !-------------------------------------------------------------------------------------- C5H10-M2D1+H=I-C4H8+CH3 3.160E+10 0.00 1.500E+03 C5H10-M2D1+H=C3H6+C2H5 3.160E+10 0.00 1.500E+03 C5H10-M2D2+H=I-C4H8+CH3 3.160E+10 0.00 1.500E+03 C5H10-M2D2+H=CH3+C4H8-2 3.160E+10 0.00 1.500E+03 C5H10-M2D3+H=I-C3H7+C2H4 3.160E+10 0.00 1.500E+03 C5H10-M2D3+H=CH3+C4H8-2 3.160E+10 0.00 1.500E+03 !-------------------------------------------------------------------------------------- !Class 8: iso-pentane- Alkenyl radical decomposition (Ranzi coefficients) !-------------------------------------------------------------------------------------- C5H9-M2D1R4=C3H5+C2H4 3.160E+13 0.00 2.500E+04 C5H9-M2D1R3=C4H612+CH3 1.000E+14 0.00 3.250E+04 C5H9-M2D3R1=C2H3+C3H6 1.000E+14 0.00 3.110E+04 C5H9-M2D2R1=CH3+C4H612 1.000E+14 0.00 3.250E+04 C5H9-M2D3R1=C4H6+CH3 1.000E+14 0.00 3.250E+04 !-------------------------------------------------------------------------------------- !Class 9: iso-pentane- olefin decomposition !-------------------------------------------------------------------------------------- C5H10-M2D1=CH3+I-C4H7 5.012E+16 0.00 8.450E+04 C5H10-M2D1=C2H5+C3H5 1.000E+16 0.00 7.300E+04 !-------------------------------------------------------------------------------------- ! sub-mechanisn for n-pentane oxidation - high temperature class 1 and 2 only to consider ! formation for n-heptane flame !------------------------------------------------------------------------------------- ! class01 !------------------------------------------------------------------------------------- N-C5H12=C2H5+N-C3H7 1.000E+28 -3.80 9.011E+04 N-C5H12=CH3+C4H9-1 1.000E+28 -3.80 9.100E+04 N-C5H12=H+C5H11-R1 2.500E+27 -3.80 9.708E+04 N-C5H12=H+C5H11-R2 2.500E+27 -3.80 9.708E+04 N-C5H12=H+C5H11-R3 2.500E+27 -3.80 9.708E+04 !------------------------------------------------------------------------------------- ! class02 !------------------------------------------------------------------------------------- C2H3+N-C5H12=C5H11-R1+C2H4 1.002E+12 0.00 1.801E+04 C2H3+N-C5H12=C5H11-R2+C2H4 8.000E+11 0.00 1.681E+04 C2H3+N-C5H12=C5H11-R3+C2H4 4.000E+11 0.00 1.681E+04 C2H5+N-C5H12=C5H11-R1+C2H6 1.002E+11 0.00 1.341E+04 C2H5+N-C5H12=C5H11-R2+C2H6 1.000E+11 0.00 1.041E+04 C2H5+N-C5H12=C5H11-R3+C2H6 5.000E+10 0.00 1.041E+04 CH3+N-C5H12=C5H11-R1+CH4 1.302E+12 0.00 1.161E+04 CH3+N-C5H12=C5H11-R2+CH4 8.000E+11 0.00 9.505E+03 CH3+N-C5H12=C5H11-R3+CH4 4.000E+11 0.00 9.505E+03 CH3O+N-C5H12=C5H11-R1+CH3OH 3.162E+11 0.00 7.005E+03 CH3O+N-C5H12=C5H11-R2+CH3OH 2.192E+12 0.00 5.002E+03 CH3O+N-C5H12=C5H11-R3+CH3OH 1.096E+12 0.00 5.002E+03 CH3O2+N-C5H12=C5H11-R1+CH3O2H 1.212E+13 0.00 2.044E+04 CH3O2+N-C5H12=C5H11-R2+CH3O2H 8.080E+12 0.00 1.771E+04 CH3O2+N-C5H12=C5H11-R3+CH3O2H 4.040E+12 0.00 1.771E+04 H+N-C5H12=C5H11-R1+H2 3.378E+08 2.00 7.706E+03 H+N-C5H12=C5H11-R2+H2 9.800E+07 2.00 5.002E+03 H+N-C5H12=C5H11-R3+H2 4.900E+07 2.00 5.002E+03 HO2+N-C5H12=C5H11-R1+H2O2 1.608E+13 0.00 1.965E+04 HO2+N-C5H12=C5H11-R2+H2O2 9.760E+12 0.00 1.701E+04 HO2+N-C5H12=C5H11-R3+H2O2 4.880E+12 0.00 1.701E+04 O+N-C5H12=C5H11-R1+OH 2.196E+06 2.40 5.504E+03 O+N-C5H12=C5H11-R2+OH 4.720E+05 2.50 2.201E+03 O+N-C5H12=C5H11-R3+OH 2.360E+05 2.50 2.201E+03 O2+N-C5H12=C5H11-R1+HO2 2.502E+13 0.00 4.902E+04 O2+N-C5H12=C5H11-R2+HO2 4.000E+13 0.00 4.761E+04 O2+N-C5H12=C5H11-R3+HO2 2.000E+13 0.00 4.761E+04 OH+N-C5H12=C5H11-R1+H2O 1.050E+10 0.97 1.592E+03 OH+N-C5H12=C5H11-R2+H2O 9.360E+07 1.61 -3.585E+01 OH+N-C5H12=C5H11-R3+H2O 4.680E+07 1.61 -3.585E+01 !------------------------------------------------------------------------------------- ! PAH formation - formation of CYC5H6 !------------------------------------------------------------------------------------- ! Additional formation pathways of Cyclopendiene C2H2+C3H5=CYC5H6+H 1.200E+15 0.00 2.480E+04 ! 1991TSA221-273 ! This is the upper limit C3H4P+C3H5=>CH3+CYC5H6 2.510E+13 0.00 2.380E+04 ! 1981NOH/SAK122 CH3CCH + CH2CH=CH2 -> Other Products + Cyclopentadiene T=723-783 C3H5+C2H3=>H+H+CYC5H6 1.590E+65 -14.00 6.127E+04 ! Marinov 1995 !------------------------------------------------------------------------------------ ! PAH formation - HACA - Thesis Fabian Mauß ! If other references stated the rates were updated !------------------------------------------------------------------------------------ A1-+C4H2=A2-X 1.000E+13 0.00 0.000E+00 C2H2+A1C2H-O=A1C2HAC 1.000E+13 0.00 0.000E+00 Rev / 7.928E+19 -1.60 4.331E+04 / A1C2HAC=A2-X 1.000E+10 0.00 0.000E+00 Rev / 2.090E+14 -0.33 4.825E+04 / O2+A1C2HAC=>2HCO+A1C2H-O 1.000E+13 0.00 0.000E+00 H+A2-X=A2 8.580E+13 0.17 0.000E+00 ! 2005HAR/GEO4646-4656 H+A2=H2+A2-X 1.450E+08 1.884 9.830E+03 ! A. Raj et al. Combustion and Flame 159 Rev / 4.900E+04 2.467 2.926E+03 / OH+A2=H2O+A2-X 2.100E+13 0.00 1.910E+01 Rev / 1.599E+10 0.63 4.095E+03 / C2H+A2=C2H2+A2-X 2.000E+13 0.00 0.000E+00 Rev / 1.274E+13 -0.16 1.826E+04 / CH3+A2=CH4+A2-X 3.990E-01 3.93 1.177E+04 ! A. Raj et al. Combustion and Flame 159 Rev / 4.480E-02 4.25 4.277E+03 / OH+A2=>HCO+CH2-3+A1C2H 1.000E+13 0.00 0.000E+00 O2+A2-X=>HCO+A1C2H+CO 1.000E+13 0.00 0.000E+00 C2H2+A2-X=H+A2R5 1.000E+13 0.00 0.000E+00 Rev / 2.943E+20 -1.26 3.956E+04 / H+A2R5-=A2R5 1.000E+13 0.00 0.000E+00 Rev / 1.114E+18 -0.90 1.161E+05 / H+A2R5=H2+A2R5- 1.000E+14 0.00 0.000E+00 Rev / 2.379E+09 0.95 -1.187E+04 / OH+A2R5=H2O+A2R5- 2.100E+13 0.00 1.910E+01 Rev / 3.198E+10 0.63 4.094E+03 / C2H+A2R5=C2H2+A2R5- 2.000E+13 0.00 0.000E+00 Rev / 2.548E+13 -0.16 1.825E+04 / CH3+A2R5=CH4+A2R5- 2.000E+13 0.00 0.000E+00 Rev / 1.235E+13 0.13 -8.889E+03 / H+A2R5C2H=C2H2+A2R5- 1.000E+14 0.00 0.000E+00 Rev / 5.769E+07 1.23 -8.984E+03 / C2H+A2R5C2H=C4H2+A2R5- 2.000E+13 0.00 0.000E+00 Rev / 1.828E+12 0.11 2.223E+04 / H+A2R5C2H*=A2R5C2H 1.000E+13 0.00 0.000E+00 Rev / 5.568E+17 -0.90 1.161E+05 / H+A2R5C2H=H2+A2R5C2H* 1.000E+14 0.00 0.000E+00 Rev / 4.757E+09 0.95 -1.187E+04 / OH+A2R5C2H=H2O+A2R5C2H* 2.100E+13 0.00 1.910E+01 Rev / 6.395E+10 0.63 4.094E+03 / C2H+A2R5C2H=C2H2+A2R5C2H* 2.000E+13 0.00 0.000E+00 Rev / 5.096E+13 -0.16 1.825E+04 / CH3+A2R5C2H=CH4+A2R5C2H* 2.000E+13 0.00 0.000E+00 Rev / 2.471E+13 0.13 -8.889E+03 / C2H2+A2R5C2H*=ANC2HAC 1.000E+13 0.00 0.000E+00 Rev / 3.594E+20 -1.72 4.860E+04 / ANC2HAC=A3R5- 1.000E+10 0.00 0.000E+00 Rev / 2.090E+14 -0.33 5.045E+04 / H+A3R5-=A3R5 1.000E+13 0.00 0.000E+00 Rev / 5.568E+17 -0.90 1.161E+05 / H+A3R5=H2+A3R5- 1.000E+14 0.00 0.000E+00 Rev / 4.757E+09 0.95 -1.187E+04 / OH+A3R5=H2O+A3R5- 2.100E+13 0.00 1.910E+01 Rev / 6.395E+10 0.63 4.096E+03 / C2H+A3R5=C2H2+A3R5- 2.000E+13 0.00 0.000E+00 Rev / 5.096E+13 -0.16 1.826E+04 / CH3+A3R5=CH4+A3R5- 2.000E+13 0.00 0.000E+00 Rev / 2.470E+13 0.13 -8.887E+03 / OH+A2R5=>HCCO+A2 1.000E+13 0.00 0.000E+00 O2+A2R5-=>2CO+A2-X 1.000E+13 0.00 0.000E+00 OH+A2R5C2H=>HCCO+A2R5 1.000E+13 0.00 0.000E+00 O2+A2R5C2H*=>2CO+A2R5- 1.000E+13 0.00 0.000E+00 O2+ANC2HAC=>2HCO+A2R5C2H* 1.000E+13 0.00 0.000E+00 OH+A3R5=>HCO+CH2-3+A2R5C2H 1.000E+13 0.00 0.000E+00 O2+A3R5-=>HCO+CO+A2R5C2H 1.000E+13 0.00 0.000E+00 !--------------------------------------------------------------------------------------- ! PAH formation from 1 Ring species !--------------------------------------------------------------------------------------- A1 + A1- = P2 + H 1.000E+13 0.00 0.000E+00 ! Formation of Biphenyl A1CH2+C3H3=>A2+H+H 1.500E+75 -17.90 3.960E+04 ! A. Raj et al. Combustion and Flame 159 A1CH3+C3H2=>A2+H+H 1.500E+75 -17.90 3.960E+04 ! A. Raj et al. Combustion and Flame 159 CYC5H5-+CYC5H5-=>A2+H+H 2.000E+13 0.00 4.000E+03 ! Marinov 1998 A1-+C4H4=A2+H 5.600E+13 0.00 1.011E+04 ! Linsted Faraday Discuss. 2001. 409-432 A1-+N-C4H3=A2 1.000E+13 0.00 0.000E+00 ! Linsted Faraday Discuss. 2001. 409-432 A1CH2+C2H2=A1R5+H 3.160E+04 2.50 1.106E+04 ! 2009 Blanquart et al. A1-+C3H3=A1R5 1.500E+75 -17.8 3.960E+04 ! Est. ref: A. Raj et al. Combustion and Flame 159 A1+C3H3=A1R5+H 6.260E+09 2.61 5.650E+04 ! A1R5-+H(+M)=A1R5 (+M) 1.000E+14 0.00 0.000E+00 ! REF:CYC5H5-+H=C5H6 92-EMD-BRE LOW / 4.400E+81 -18.28 1.299E+04 / TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ A1R5+H=A1R5-+H2 2.800E+13 0.00 2.258E+03 ! 2009 Blanquart et al. A1R5+CH3=A1R5-+CH4 1.800E-01 4.00 4.565E+02 ! 2009 Blanquart et al. A1R5+O=A1R5-+OH 4.770E+04 2.70 2.105E+03 ! 2009 Blanquart et. al. A1R5+OH=A1R5-+H2O 3.080E+06 1.60 -3.590E+01 ! 2009 Blanquart et. al. A1R5-+C3H3=A2R5+H2 4.100E+43 -9.20 1.515E+04 ! 2009 Blanquart A1R5-+C3H2=A2R5+H 1.000E+12 0.00 0.000E+00 ! Est. A2R5- +H (+M) = A2R5 (+M) 1.000E+14 0.00 0.000E+00 ! HACA LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !------------------------------------------------------------------------------ ! Reaction C5H9 decomposition. Its a lumped species. !------------------------------------------------------------------------------ C5H9=C4H6+CH3 1.000E+13 0.00 3.500E+04 !Allylic C5H9=H+C5H8-13 1.000E+08 0.00 1.224E+04 !Allylic C5H9=C2H4+C3H5 1.000E+14 0.00 3.100E+04 !Alkylic after isomerization !------------------------------------------------------------------------------ ! Oxidation / Decomposition of CH2CH2OH !------------------------------------------------------------------------------ CH2CH2OH+O2=HOC2H4O2 1.000E+12 0.00 -1.100E+03 ! Marinov 1998 CH2CH2OH=CH3CHO+H 3.000E+13 0.00 3.800E+04 CH2CH2OH+M=CH3CHO+H+M 5.000E+13 0.00 2.186E+04 CH2CH2OH+O2=CH3CHO+HO2 8.400E+15 -1.20 0.000E+00 CH2CH2OH+OH=CH3CHO+H2O 1.500E+13 0.00 0.000E+00 CH2CH2OH+O=CH3CHO+OH 9.040E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- ! THE "BASE" MECHANISM START HERE, BASED ON HOYERMANN MECHANISM with later modifications ! for butane and butene flames !------------------------------------------------------------------------------- !"KNALLGAS"-CHEMISTRY !------------------------------------------------------------------------------- H+O2=O+OH 2.000E+14 0.00 1.679E+04 ! BAU92 O+H2=H+OH 5.100E+04 2.67 6.282E+03 ! BAU92 OH+H2=H+H2O 1.000E+08 1.60 3.296E+03 ! BAU92 OH+OH=O+H2O 1.500E+09 1.14 1.003E+02 ! BAU92 H+O2+M=HO2+M 2.300E+18 -0.80 0.000E+00 ! MAS88A CO/ 1.406/CO2/ 2.81/H2O/ 12.18/CH4/ 12.81 /C2H6/ 12.16/H2/ 1.86/ ! 75% of Leplat 2010 H+HO2=OH+OH 1.500E+14 0.00 1.003E+03 ! MAS88A H+HO2=H2+O2 2.500E+13 0.00 6.927E+02 ! MAS88A H+HO2=O+H2O 3.000E+13 0.00 1.720E+03 ! BAU92 O+HO2=OH+O2 1.800E+13 0.00 -4.060E+02 ! MAS88A OH+HO2=H2O+O2 2.890E+13 0.00 -4.999E+02 ! CURRAN2002 HO2+HO2=H2O2+O2 4.200E+14 0.00 1.199E+04 ! BAU94 DUPLICATE HO2+HO2=H2O2+O2 2.500E+11 0.00 -1.242E+03 ! MAS88A DUPLICATE OH+OH(+M)=H2O2(+M) 1.236E+14 -0.37 0.000E+00 ! CURRAN2002 LOW / 3.041E+30 -4.63 2.049E+03 / TROE / 0.47 1.000E+02 2.000E+03 1.000E+15 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+H2O2=HO2+H2 1.700E+12 0.00 3.750E+03 ! BAU92 H+H2O2=OH+H2O 1.000E+13 0.00 3.583E+03 ! BAU92 O+H2O2=OH+HO2 2.800E+13 0.00 6.401E+03 ! MAS88A OH+H2O2=HO2+H2O 5.400E+12 0.00 1.003E+03 ! MAS88A H+H+M=H2+M 1.800E+18 -1.00 0.000E+00 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+OH+M=H2O+M 2.200E+22 -2.00 0.000E+00 ! MAS88A CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+O+M=O2+M 2.900E+17 -1.00 0.000E+00 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ !---------------------------------------------------------------------------- !CO/CO2 REACTIONS !---------------------------------------------------------------------------- OH+CO=H+CO2 6.000E+06 1.50 -7.404E+02 ! CHE93 HO2+CO=OH+CO2 1.500E+14 0.00 2.357E+04 ! WAR84 O+CO+M=CO2+M 7.100E+13 0.00 -4.538E+03 ! WES88A CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CO+O2=O+CO2 2.500E+12 0.00 4.777E+04 ! MAS88A !---------------------------------------------------------------------------- !C REACTIONS !---------------------------------------------------------------------------- H+CH=C+H2 1.500E+14 0.00 0.000E+00 ! THO86 C+O2=O+CO 5.000E+13 0.00 0.000E+00 ! THO86 !---------------------------------------------------------------------------- !CH REACTIONS !---------------------------------------------------------------------------- O+CH=H+CO 4.000E+13 0.00 0.000E+00 ! BAU92 CH+O2=O+HCO 3.000E+13 0.00 0.000E+00 ! MAS88B CH+CO2=HCO+CO 3.400E+12 0.00 6.927E+02 ! BAU92 CH+H2O=OH+CH2-3 1.100E+12 0.00 -7.643E+02 ! BAU92 CH+H2O=H+CH2O 4.600E+12 0.00 -7.643E+02 ! BAU92 OH+CH=H+HCO 3.000E+13 0.00 0.000E+00 ! MIL89 !---------------------------------------------------------------------------- !HCO REACTIONS !---------------------------------------------------------------------------- HCO+M=H+CO+M 7.100E+14 0.00 1.679E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+HCO=CO+H2 9.000E+13 0.00 0.000E+00 ! BAU92 O+HCO=OH+CO 3.000E+13 0.00 0.000E+00 ! BAU92 O+HCO=H+CO2 3.000E+13 0.00 0.000E+00 ! BAU92 OH+HCO=CO+H2O 1.000E+14 0.00 0.000E+00 ! BAU92 HCO+O2=HO2+CO 1.548E+04 2.38 -1.529E+03 ! HSU96 HCO+HCO=CH2O+CO 3.000E+13 0.00 0.000E+00 ! BAU92 !----------------------------------------------------------------------------- !CH2-3 REACTIONS !----------------------------------------------------------------------------- H+CH2-3=CH+H2 6.000E+12 0.00 -1.791E+03 ! BAU92 O+CH2-3=>H+H+CO 8.400E+12 0.00 0.000E+00 ! CHE93 CH2-3+O2=H+OH+CO 1.650E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=CO2+H2 2.630E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=CO+H2O 2.240E+22 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=O+CH2O 3.290E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+O2=H+H+CO2 3.290E+21 -3.30 2.866E+03 ! DOM92 MOD ZEU03 CH2-3+CH2-3=C2H2+H2 1.200E+13 0.00 8.121E+02 ! BAU92 CH2-3+CH2-3=H+H+C2H2 1.100E+14 0.00 8.121E+02 ! BAU92 CH2-3+CH3=H+C2H4 4.200E+13 0.00 0.000E+00 ! BAU92 !------------------------------------------------------------------------------- !CH2-1 REACTIONS !------------------------------------------------------------------------------- CH2-1+M=CH2-3+M 9.000E+12 0.00 0.000E+00 ! BAU92 MOD ZEU03 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2-1+H2=H+CH3 7.000E+13 0.00 0.000E+00 ! BAU92 CH2-1+O2=H+OH+CO 3.100E+13 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------- !CH2O REACTIONS !------------------------------------------------------------------------------- CH2O+M=H+HCO+M 5.000E+16 0.00 7.643E+04 ! CHE93 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2O=HCO+H2 3.200E+10 1.05 3.272E+03 ! BAU92 O+CH2O=OH+HCO 4.200E+11 0.57 2.771E+03 ! BAU92 CH2O+CH3=HCO+CH4 1.000E+11 0.00 6.091E+03 ! WAR94 OH+CH2O=HCO+H2O 6.022E+12 0.00 0.000E+00 ! DEM97 HO2+CH2O=H2O2+HCO 4.124E+04 2.50 1.020E+04 ! EIT98 CH2O+O2=HO2+HCO 6.000E+13 0.00 4.077E+04 ! BAU92 !----------------------------------------------------------------------------- !CH3 REACTIONS !----------------------------------------------------------------------------- CH3+M=H+CH2-3+M 1.000E+16 0.00 9.052E+04 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+M=CH+H2+M 6.900E+14 0.00 8.240E+04 ! MAR92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+CH3=H+CH2O 4.600E+13 0.00 0.000E+00 ! ZEU03 O+CH3=H+CO+H2 3.800E+13 0.00 0.000E+00 ! ZEU03 CH3+O2=OH+CH2O 3.400E+11 0.00 8.933E+03 ! BAU92 OH+CH3=H+CH3O 1.260E+14 0.00 1.548E+04 ! SLO89 HO2+CH3=OH+CH3O 1.800E+13 0.00 0.000E+00 ! BAU92 H+CH3(+M)=CH4(+M) 1.26E+14 0.00 0.000E+00 ! BAU2004 LOW / 3.9E23 -1.80 0.000E+00 / TROE / 0.37 3315.0 61.0 / H2/ 2.8/H2O/ 18.28/CO2/ 4.28/O2/ 1.28/N2/ 1.14/AR/ 1/ !He/1 !original value from Hoyermann mechanism !H+CH3=CH4 1.930E+36 -7.00 9.076E+03 ! WAR84 ALL VALUES OBTAINED FROM KASSEL ! PLOG/2.66E-2 1.100E+30 -6.30 8.604E+03/ ! PLOG/1.20E-1 1.260E+36 -7.30 8.769E+03/ ! PLOG/1.00E0 1.930E+36 -7.00 9.076E+03/ ! PLOG/3.00E0 4.590E+35 -6.70 9.387E+03/ ! PLOG/9.00E0 8.340E+33 -6.10 9.081E+03/ ! PLOG/2.00E1 2.500E+32 -5.60 8.723E+03/ ! PLOG/5.00E1 1.390E+30 -4.90 7.837E+03/ CH3+CH3=C2H6 1.690E+53 -12.00 1.940E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.66E-2 3.230E+58 -14.00 1.959E+04/ PLOG/1.20E-1 2.630E+57 -13.50 1.930E+04/ PLOG/1.00E0 1.690E+53 -12.00 1.940E+04/ PLOG/3.00E0 1.320E+49 -10.70 1.808E+04/ PLOG/9.00E0 8.320E+43 -9.10 1.600E+04/ PLOG/2.00E1 1.840E+39 -7.70 1.381E+04/ PLOG/5.00E1 3.370E+33 -6.00 1.081E+04/ CH3+CH3=>C2H4+H2 2.000E+16 0.00 3.201E+04 ! WAR84 HO2+CH3=CH4+O2 2.600E+13 0.00 0.000E+00 ! WAR84 HCO+CH3=CO+CH4 1.210E14 0.00 0.000E00 !Tsang 1986 !----------------------------------------------------------------------------- !CH3O REACTIONS !----------------------------------------------------------------------------- CH3O(+M)=H+CH2O(+M) 5.450E+13 0.00 1.350E+04 ! CURRAN2002 LOW / 2.344E+25 -2.70 3.060E+04 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+CH3O=CH2O+H2 1.800E+13 0.00 0.000E+00 ! BAU92 CH3O+O2=HO2+CH2O 4.000E+10 0.00 2.126E+03 ! BAU92 CH2O+CH3O=>HCO+CH3OH 6.000E+11 0.00 3.296E+03 ! WES88 HCO+CH3OH=>CH2O+CH3O 6.500E+09 0.00 1.366E+04 ! WES88 O+CH3O=CH3+O2 1.100E+13 0.00 0.000E+00 ! BAU92 O+CH3O=OH+CH2O 1.400E+12 0.00 0.000E+00 ! BAU92 !----------------------------------------------------------------------------- !CH2OH REACTIONS !----------------------------------------------------------------------------- CH2OH+M=H+CH2O+M 5.000E+13 0.00 2.508E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2OH=CH2O+H2 3.000E+13 0.00 0.000E+00 ! WAR84 CH2OH+O2=HO2+CH2O 1.000E+13 0.00 7.165E+03 ! WAR84 !----------------------------------------------------------------------------- !CH3O2 REACTIONS !----------------------------------------------------------------------------- CH3O2+M=>CH3+O2+M 7.240E+16 0.00 2.654E+04 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+O2+M=>CH3O2+M 1.410E+16 0.00 -1.099E+03 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2O+CH3O2=>HCO+CH3O2H 1.300E+11 0.00 9.004E+03 ! WES88 HCO+CH3O2H=>CH2O+CH3O2 2.500E+10 0.00 1.010E+04 ! WES88 CH3+CH3O2=>CH3O+CH3O 3.800E+12 0.00 -1.194E+03 ! WES88 CH3O+CH3O=>CH3+CH3O2 2.000E+10 0.00 0.000E+00 ! WES88 HO2+CH3O2=>CH3O2H+O2 4.600E+10 0.00 -2.603E+03 ! WES88 CH3O2H+O2=>HO2+CH3O2 3.000E+12 0.00 3.900E+04 ! WES88 CH3O2+CH3O2=>CH2O+CH3OH+O2 1.800E+12 0.00 0.000E+00 ! WES88 CH3O2+CH3O2=>CH3O+CH3O+O2 3.700E+12 0.00 2.197E+03 ! WES88 !----------------------------------------------------------------------------- !CH4 REACTIONS !----------------------------------------------------------------------------- H+CH4=CH3+H2 6.140E+05 2.50 9.587E+03 ! BAU2005 O+CH4=OH+CH3 6.923E+08 1.56 8.479E+03 ! BAU92 OH+CH4=CH3+H2O 1.600E+07 1.83 2.771E+03 ! BAU92 HO2+CH4=H2O2+CH3 1.100E+13 0.00 2.463E+04 ! CHE93 CH2-3+CH4=CH3+CH3 1.300E+13 0.00 9.530E+03 ! DOB85 CH+CH4=H+C2H4 3.000E+13 0.00 -4.060E+02 ! BER83 !----------------------------------------------------------------------------- !CH3OH REACTIONS !----------------------------------------------------------------------------- OH+CH3(+M)=CH3OH(+M) 2.790E+18 -1.40 1.330E+03 ! LI07 LOW / 4.00E+36 -5.92 3.14E+03 / TROE / 0.412 1.95E+02 5.90E+03 6.39E+03 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ H+CH2OH(+M)=CH3OH(+M) 1.060E+12 0.50 8.600E+01 ! LI07 LOW / 4.36E+31 -4.65 5.08E+03 / TROE / 0.6 1.00E+02 9.00E+04 1.00E+04 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ H+CH3O(+M)=CH3OH(+M) 2.430E+12 0.50 5.000E+01 ! LI07 LOW / 4.66E+41 -7.44 1.41E+04 / TROE / 0.7 1.00E+02 9.00E+04 1.00E+04 / CO/ 1.50/CO2/ 2.0/H2/ 2.00/H2O/ 6.00/CH4/ 2.0/ CH3OH+H=CH2OH+H2 3.200E+13 0.00 6.100E+03 ! LI07 CH3OH+H=CH3O+H2 8.000E+12 0.00 6.100E+03 ! LI07 CH3OH+O=CH2OH+OH 3.880E+05 2.50 3.080E+03 ! LI07 CH3OH+OH=CH3O+H2O 1.000E+06 2.10 4.970E+02 ! LI07 CH3OH+OH=CH2OH+H2O 7.100E+06 1.80 -5.960E+02 ! LI07 CH3OH+O2=CH2OH+HO2 2.050E+13 0.00 4.490E+04 ! LI07 CH3OH+HCO=CH2OH+CH2O 9.640E+03 2.90 1.310E+04 ! LI07 CH3OH+HO2=CH2OH+H2O2 3.980E+13 0.00 1.940E+04 ! LI07 CH3OH+CH3=CH2OH+CH4 3.190E+01 3.20 7.170E+03 ! LI07 CH3O+CH3OH=CH3OH+CH2OH 3.000E+11 0.00 4.060E+03 ! LI07 !------------------------------------------------------------------------------ !CH3O2H REACTIONS !------------------------------------------------------------------------------ CH3O2H=OH+CH3O 4.000E+15 0.00 4.311E+04 ! BAU92 OH+CH3O2H=CH3O2+H2O 2.600E+12 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------ !C2H REACTIONS !------------------------------------------------------------------------------ O+C2H=CH+CO 1.000E+13 0.00 0.000E+00 ! BAU92 C2H+O2=O+HCCO 3.000E+13 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------ !HCCO REACTIONS !------------------------------------------------------------------------------ HCCO=CH+CO 5.000E+15 0.00 5.876E+04 ! FRA88 H+HCCO=CH2-3+CO 1.450E+14 0.00 0.000E+00 ! BAU92 O+HCCO=>H+CO+CO 9.600E+13 0.00 0.000E+00 ! BAU92 HCCO+O2=>H+CO+CO2 6.000E+12 0.00 8.598E+02 ! BAU92 MOD ZEU03 HCCO+CH=C2H2+CO 3.000E13 0.00 0.000E+00 ! GRI 3.0 HCCO+CH2-1=C2H3+CO 3.000E13 0.00 0.000E+00 ! GRI 3.0 HCCO+HCCO=C2H2+CO+CO 1.000E13 0.00 0.000E+00 ! GRI 3.0 !------------------------------------------------------------------------------ !C2H2 REACTIONS !------------------------------------------------------------------------------ C2H2+M=H+C2H+M 3.600E+16 0.00 1.065E+05 ! FRA88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H2=C2H+H2 6.030E+13 0.00 2.780E+04 ! BAU92 OH+C2H2=C2H+H2O 9.000E+13 0.00 1.295E+04 ! BAU92 MOD ZEU03 O+C2H2=CH2-3+CO 2.000E+06 2.10 1.562E+03 ! BAU94 MOD ZEU03 O+C2H2=H+HCCO 5.200E+06 2.10 1.562E+03 ! BAU94 MOD ZEU03 C2H2+O2=OH+HCCO 2.000E+08 1.50 3.009E+04 ! MIL82 C2H+C2H2=H+C4H2 3.000E+14 0.00 0.000E+00 ! BAU94 CH3+C2H2=C3H5 1.396E+04 2.21 1.649E+04 ! 1994DIA/LIN3923-3927 CH3+C2H2=C3H4+H 5.159E+06 0.86 2.215E+04 !1999DAV/LAW5889-5899 !------------------------------------------------------------------------------ !CH2CO REACTIONS !------------------------------------------------------------------------------ CH2CO+M=CH2-3+CO+M 1.000E+16 0.00 5.923E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2CO=CH3+CO 1.800E+13 0.00 3.368E+03 ! BAU92 O+CH2CO=HCO+HCO 2.300E+12 0.00 1.361E+03 ! BAU92 OH+CH2CO=HCO+CH2O 1.000E+13 0.00 0.000E+00 ! BAU92 CH2CO+O=CO2+CH2-3 1.750E+12 0.00 1.350E+03 ! GRI 3.0 CH2CO+H=HCCO+H2 5.000E+13 0.00 8.000E+03 ! CH2CO+O=HCCO+OH 1.000E+13 0.00 8.000E+03 CH2CO+OH=HCCO+H2O 7.500E+12 0.00 2.000E+03 CH+CH2O=CH2CO+H 9.460E+13 0.00 -5.150E+03 CH2CO+CH3=C2H5+CO 5.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------ !C2H3 REACTIONS !------------------------------------------------------------------------------ ! C2H3=H+C2H2 4.730E+40 -8.80 4.646E+04 ! BAU92 ALL VALUES OBTAINED FROM KASSEL ! PLOG/2.66E-2 1.940E+38 -8.50 4.543E+04/ ! PLOG/1.20E-1 3.770E+38 -8.50 4.548E+04/ ! PLOG/1.00E0 4.730E+40 -8.80 4.646E+04/ ! PLOG/3.00E0 1.890E+42 -9.10 4.766E+04/ ! PLOG/9.00E0 3.630E+43 -9.30 4.905E+04/ ! PLOG/2.00E1 4.370E+43 -9.20 4.975E+04/ ! PLOG/5.00E1 9.500E+44 -9.50 5.246E+04/ ! Values with the k0 and kinf from Baulch 2005 but using the Fcenter from Baulch 94 C2H3(+M)=C2H2+H(+M) 3.9E+08 1.62 3.707E+04 ! Baulch 2005 LOW / 2.59E+27 -3.40 3.582E+04 / ! TROE / 0.65 1.00E+98 1.0E-7 / H2/ 1.0/H2O/ 6.40/CO2/ 1.50/O2/ 0.45/N2/ 0.40/AR/ 0.35/ CO/0.75/ !HE/0.35/ !Griffith & Barnard H+C2H3=C2H2+H2 9.600E+13 0.00 0.000E+00 ! Hidaka 1999 O+C2H3=OH+C2H2 1.000E+13 0.00 0.000E+00 ! BAU92 OH+C2H3=C2H2+H2O 5.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3=CH3+CO 1.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3=HCO+CH2-3 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3+O2=HCO+CH2O 4.580E+16 -1.39 1.013E+03 ! GRI C2H3+O2=O+CH2CHO 3.030E+11 0.29 1.099E+01 ! GRI C2H3+O2=HO2+C2H2 1.337E+06 1.61 -3.838E+02 ! GRI C2H3+CH3=CH4+C2H2 1.810E+13 0.00 0.000E+00 ! LAUF/FAH ! Formation of 2-Propanal C2H3+HCO=C3H4O 1.831E+13 0.00 0.000E+00 ! Tsang86 !------------------------------------------------------------------------------- !CH3O REACTIONS !------------------------------------------------------------------------------- CH3CO=CH3+CO 2.320E+26 -5.00 1.794E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.66E-2 4.130E+23 -4.70 1.603E+04/ PLOG/1.20E-1 3.810E+24 -4.80 1.673E+04/ PLOG/1.00E0 2.320E+26 -5.00 1.794E+04/ PLOG/3.00E0 4.370E+27 -5.20 1.933E+04/ PLOG/9.00E0 8.790E+28 -5.40 2.110E+04/ PLOG/2.00E1 2.400E+29 -5.40 2.220E+04/ PLOG/5.00E1 7.320E+29 -5.40 2.350E+04/ H+CH3CO=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! BAU92 !------------------------------------------------------------------------------- !CH2CHO REACTIONS !------------------------------------------------------------------------------- H+CH2CHO=CH2CO+H2 2.000E+13 0.00 0.000E+00 ! KARB97 CH2CHO(+M)=CH3+CO(+M) 2.930E+12 0.29 40161.00 ! Miller/Klipp see Leplat 2011 LOW / 6.55E+37 -6.11 42436.00/ TROE/ 1.8 10. 500. 5200./ CH2CHO(+M)=CH2CO+H(+M) 1.430E+15 -0.15 45605.00 ! Miller/Klipp see Leplat 2011 LOW / 1.96E+32 -4.67 43398.00/ TROE/ 0.55 1E+15 1E-15 1E+15/ CH2CHO+H=CH3+HCO 2.200E+13 0.00 0.00 ! GRI CH2CHO+OH=CH2CO+H2O 1.200E+13 0.00 0.00 ! GRI CH2CHO+OH=CH2OH+HCO 3.010E+13 0.00 0.00 ! GRI CH2CHO+CH3=C2H5+CO+H 4.900E+14 -0.50 0.00 ! GRI CH2CHO+HO2=CH2O+HCO+OH 7.000E+12 0.00 0.00 ! GRI CH2CHO+HO2=CH3CHO+O2 3.000E+12 0.00 0.00 ! GRI !------------------------------------------------------------------------------- !C2H4 REACTIONS !------------------------------------------------------------------------------- C2H4+M=C2H2+H2+M 7.500E+17 0.00 7.949E+04 ! JUS77 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+C2H3=C2H4 8.000E+13 0.00 0.000E+00 ! FAH91 MOD ZEU03 ! H+C2H4=C2H3+H2 2.350E+02 3.62 2.648E+03 ! BAU2005 ! This rate was updated H+C2H4=C2H3+H2 2.350E+02 3.62 1.127E+04 ! BAU2005 OH+C2H4=C2H3+H2O 2.200E+13 0.00 5.947E+03 ! BAU92 O+C2H4=H+CH2CHO 4.730E+06 1.88 1.827E+02 ! BAU94 O+C2H4=HCO+CH3 8.100E+06 1.88 1.827E+02 ! BAU94 O+C2H4=CH2CO+H2 6.800E+05 1.88 1.827E+02 ! BAU94 CH2-1+CH3=H+C2H4 1.600E+13 0.00 -5.685E+02 ! BAU94 !------------------------------------------------------------------------------- ! Additional reaction to connect olefins and aldehydes at low temperature !------------------------------------------------------------------------------- C2H4 + HO2 = CH3CHO + OH 6.030E+09 0.0 7.949E+03 ! 1986TSA/HAM1087 uncomented 13-12-11 !------------------------------------------------------------------------------- !CH3CHO REACTIONS !------------------------------------------------------------------------------- CH3CHO+M=HCO+CH3+M 7.000E+15 0.00 8.188E+04 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH3CHO=CH3CO+H2 2.100E+09 1.16 2.412E+03 ! BAU92 H+CH3CHO=CH2CHO+H2 2.000E+09 1.16 2.412E+03 ! BAU92 O+CH3CHO=OH+CH3CO 5.000E+12 0.00 1.815E+03 ! BAU92 O+CH3CHO=OH+CH2CHO 8.000E+11 0.00 1.815E+03 ! BAU92 OH+CH3CHO=CH3CO+H2O 2.300E+10 0.73 -1.123E+03 ! BAU92 HO2+CH3CHO=H2O2+CH3CO 3.010E+12 0.00 1.194E+04 ! BAU92 CH3CHO+O2=HO2+CH3CO 4.000E+13 0.00 3.924E+04 ! BAU92 CH2-3+CH3CHO=CH3+CH3CO 2.500E+12 0.00 3.798E+03 ! WAR84 CH3+CH3CHO=CH4+CH3CO 2.000E-06 5.64 2.460E+03 ! BAU92 CH3CHO=CH3CO+H 5.000E+14 0.00 8.790E+04 ! CEC 1992 CH3CHO=CH4+CO 1.000E+15 0.00 8.500E+04 ! Yasunaga 2008 CH3CHO=CH2CO+H2 3.000E+14 0.00 8.400E+04 ! CEC 1992 CH3CHO+OH=CH2CHO+H2O 1.720E+05 2.40 8.150E+02 ! Taylor 1996 CH3CHO+CH3=CH2CHO+CH4 6.000E+12 0.00 1.100E+04 ! Yasunaga 2008 CH3CHO+HO2=CH2CHO+H2O2 1.000E+12 0.00 1.400E+04 ! Yasunaga 2008 !------------------------------------------------------------------------------- !C2H5 REACTIONS !------------------------------------------------------------------------------- C2H5=C2H4+H 2.650E+42 -9.50 5.017E+04 ! WAR84 ALL VALUES OBTAINED FROM KASSEL PLOG/2.53E-2 2.650E+42 -9.50 5.017E+04/ PLOG/1.20E-1 1.760E+43 -9.50 5.148E+04/ PLOG/1.00E0 1.020E+43 -9.10 5.354E+04/ PLOG/3.00E0 6.090E+41 -8.60 5.410E+04/ PLOG/9.00E0 6.670E+39 -7.90 5.424E+04/ PLOG/2.00E1 2.070E+37 -7.10 5.354E+04/ PLOG/5.00E1 1.230E+34 -6.10 5.236E+04/ CH3+C2H5=CH4+C2H4 1.140E+12 0.00 0.000E+00 ! BAU92 C2H5+C2H5=C2H4+C2H6 1.400E+12 0.00 0.000E+00 ! BAU92 C2H5+O2=HO2+C2H4 1.100E+10 0.00 -1.505E+03 ! CHE93 CH3+CH3=H+C2H5 3.000E+13 0.00 1.349E+04 ! BAU92 O+C2H5=H+CH3CHO 4.600E+13 0.00 0.000E+00 ! HAC02 O+C2H5=CH2O+CH3 3.300E+13 0.00 0.000E+00 ! HAC02 O+C2H5=OH+C2H4 2.500E+13 0.00 0.000E+00 ! HAC02 !------------------------------------------------------------------------------- !C2H5O REACTIONS !------------------------------------------------------------------------------- C2H5O=H+CH3CHO 2.510E+14 0.00 2.317E+04 ! BAT79 C2H5O=CH2O+CH3 1.000E+15 0.00 2.159E+04 ! BAT79 C2H5O+O2=HO2+CH3CHO 5.010E+12 0.00 3.989E+03 ! ZAB83 OH+C2H5O=CH3CHO+H2O 1.320E+12 0.00 0.000E+00 ! GRO86 H+C2H5O=CH3CHO+H2 1.800E+13 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------- !CH3CHOOH REACTIONS !------------------------------------------------------------------------------- CH3CHOH=H+CH3CHO 1.000E+14 0.00 2.508E+04 ! CHE93 H+CH3CHOH=CH3CHO+H2 3.000E+13 0.00 0.000E+00 ! CHE93 OH+CH3CHOH=CH3CHO+H2O 1.510E+13 0.00 0.000E+00 ! GRO86 O+CH3CHOH=OH+CH3CHO 1.200E+14 0.00 0.000E+00 ! GRO86 CH3CHOH+O2=HO2+CH3CHO 1.200E+13 0.00 0.000E+00 ! GRO86 !------------------------------------------------------------------------------- !CH2CH2OH REACTIONS !------------------------------------------------------------------------------- CH2CH2OH=OH+C2H4 1.000E+14 0.00 3.344E+04 ! CHE93 H+CH2CH2OH=CH3CHO+H2 5.000E+13 0.00 0.000E+00 ! BAR82 !------------------------------------------------------------------------------- !C2H6 REACTIONS !------------------------------------------------------------------------------- H+C2H6=C2H5+H2 1.400E+09 1.50 7.428E+03 ! BAU92 O+C2H6=OH+C2H5 1.000E+09 1.50 5.828E+03 ! BAU92 OH+C2H6=C2H5+H2O 7.200E+06 2.00 8.598E+02 ! BAU92 CH2-3+C2H6=CH3+C2H5 2.200E+13 0.00 8.670E+03 ! WES88 CH3+C2H6=CH4+C2H5 1.500E-07 6.00 6.067E+03 ! BAU92 HO2+C2H6=H2O2+C2H5 1.700E+13 0.00 2.052E+04 ! BAU92 C2H6+O2=HO2+C2H5 6.000E+13 0.00 5.183E+04 ! BAU92 !------------------------------------------------------------------------------- !C2H5OH REACTIONS !------------------------------------------------------------------------------- C2H5OH(+M)=CH3+CH2OH(+M) 5.940E+23 -1.68 9.116E+04 ! Marinov 1999 LOW / 2.88E+85 -18.90 109914.00/ TROE/ 0.5 200.0 890.0 4600.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH(+M)=C2H4+H2O(+M) 2.790E+13 0.09 6.614E+04 ! Marinov 1999 LOW / 2.57E+83 -18.85 86452.00/ TROE/ 0.7 350.0 800.0 3800.0/ H2O/5.0/ C2H5OH(+M)=CH3CHO+H2(+M) 7.240E+11 0.10 9.101E+04 ! Marinov 1999 LOW / 4.46E+87 -19.42 115586.00/ TROE/ 0.9 900.0 1100.0 3500.0/ H2O/5.0/ C2H5OH(+M)=C2H5+OH(+M) 1.250E+23 -1.54 9.600E+04 ! Marinov 1999 LOW / 3.25E+85 -18.81 114930.00/ TROE/ 0.5 300.0 900.0 5000.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ C2H5OH+OH=CH2CH2OH+H2O 6.200E+03 2.68 -5.760E+02 ! Xu 2007 C2H5OH+OH=CH3CHOH+H2O 1.310E+05 2.43 -1.457E+03 ! Xu 2007 C2H5OH+OH=C2H5O+H2O 2.810E+02 2.97 -5.800E+02 ! Xu 2007 C2H5OH+H=CH2CH2OH+H2 1.880E+03 3.20 7.150E+03 ! Park 2003 C2H5OH+H=CH3CHOH+H2 1.790E+05 2.53 3.420E+03 ! Park 2003 C2H5OH+H=C2H5O+H2 5.550E-23 10.60 -4.459E+03 ! Park 2003 C2H5OH+O=CH2CH2OH+OH 9.690E+02 3.23 4.658E+03 ! Wu 2007 C2H5OH+O=CH3CHOH+OH 1.450E+05 2.41 8.760E+02 ! Wu 2007 C2H5OH+O=C2H5O+OH 1.460E-03 4.73 1.727E+03 ! Wu 2007 C2H5OH+CH3=CH2CH2OH+CH4 3.300E+02 3.30 1.229E+04 ! Xu 2004 C2H5OH+CH3=CH3CHOH+CH4 2.000E+01 3.37 7.635E+03 ! Xu 2004 C2H5OH+CH3=C2H5O+CH4 2.000E+00 3.57 7.722E+03 ! Xu 2004 C2H5OH+HO2=CH3CHOH+H2O2 8.200E+03 2.55 1.075E+04 ! Marinov 1999 C2H5OH+HO2=CH2CH2OH+H2O2 1.230E+04 2.55 1.575E+04 ! Marinov 1999 C2H5OH+HO2=C2H5O+H2O2 2.500E+12 0.00 2.400E+04 ! Marinov 1999 !------------------------------------------------------------------------------- ! DME REACTIONS - only considering simple reaction for bimolecular addition (reverse) !------------------------------------------------------------------------------- CH3OCH3-DME=CH3+CH3O 4.860E+55 -11.56 1.021E+05 ! REV / 1.173E+54 -11.88 2.310E+04 / ! Reference for the reaction above: Fischer, S. L., F. L. Dryer, and H. J. Curran, ! "The Reaction Kinetics of Dimethyl Ether. I: High-Temperature Pyrolysis and Oxidation ! in Flow Reactors," Int. J. Chem. Kinet. 32: 713–740, 2000. !------------------------------------------------------------------------------- ! C2H2 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=H+C3H2 3.000E+13 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 212) !------------------------------------------------------------------------------- ! C3H3 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=C3H3 5.000E+12 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=H+C3H3 6.000E+13 0.00 0.000E+00 ! MIL92 (SEE ZEUCH 2003, PAGE 213) CH2-3+C2H2=H+C3H3 1.600E+13 0.00 6.592E+03 ! BAU92 O+C3H3=>C2H3+CO 3.800E+13 0.00 0.000E+00 ! WES88 C3H3+O2=>CH2O+HCCO 1.000E+11 0.00 2.866E+03 ! WES88 !------------------------------------------------------------------------------- ! C3H4 REACTIONS !------------------------------------------------------------------------------- H+C3H4P=CH3+C2H2 5.200E+13 0.00 1.912E+03 ! Fernandes 2005 (nist) faster:doubled to check CH2-3+C2H2=C3H4P 2.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4P 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4P=C3H3+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4P=C3H3+H2O 3.000E+12 0.00 0.000E+00 ! ATK84 CH3+C3H4P=CH4+C3H3 2.000E+12 0.00 7.691E+03 ! WES88 C2H+C3H4P=C2H2+C3H3 1.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, PAGE 213 C2H3+C3H4P=C2H4+C3H3 1.000E+12 0.00 7.691E+03 ! WES88 O+C3H4P=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4P=HCO+C2H3 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4P=CH2O+C2H3 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) OH+C3H4P=HCO+C2H4 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) C3H4=C3H4P 1.070E+14 0.00 6.430E+04 ! KIEFER 94 (1-hexene 11.03.13) CH2-3+C2H2=C3H4 4.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4=C3H3+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4=C3H3+H2O 6.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) CH3+C3H4=CH4+C3H3 2.000E+12 0.00 7.691E+03 ! WES88 C2H+C3H4=C2H2+C3H3 1.000E+13 0.00 0.000E+00 ! WES88 O+C3H4=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4=HCO+C2H3 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4=CH2O+C2H3 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) OH+C3H4=HCO+C2H4 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) !------------------------------------------------------------------------------- ! C3H5 REACTIONS !------------------------------------------------------------------------------- C3H5=H+C3H4 3.980E+13 0.00 7.001E+04 ! WES84 H+C3H5=C3H4+H2 3.000E+12 0.00 0.000E+00 ! TSA91 , reduced hexene related 090313 C3H5+OH=C3H4+H2O 1.530E+13 0.00 0.000E+00 ! TSA91 HO2+C3H5=OH+C3H5O 1.900E+12 0.00 -1.200E+03 C3H5+O2=>CH2O+CH2CHO 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH C3H5+O2=>C2H3CHO+OH 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH !------------------------------------------------------------------------------- ! C3H5O REACTIONS !------------------------------------------------------------------------------- C3H5O=CH2O+C2H3 2.510E+14 0.00 2.340E+04 ! CURRAN REACTION RATES CHANGED (SEE KARBACHER) C3H5O=H+C2H3CHO 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGED (SEE KARBACHER) C3H5O=HCO+C2H4 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGED (SEE KARBACHER) !------------------------------------------------------------------------------- ! C3H6 REACTIONS !------------------------------------------------------------------------------- C3H6=CH3+C2H3 8.000E+14 0.00 8.797E+04 ! HID92 C3H6=C3H4+H2 4.000E+13 0.00 7.994E+04 ! HID92 C3H6=CH4+C2H2 3.500E+12 0.00 6.996E+04 ! HID92 C3H6=>H+C3H5 2.500E+15 0.00 8.660E+04 ! TSA91 H+C3H6=C3H5+H2 1.700E+05 2.50 2.484E+03 ! TSA91 H+C3H6=C2H4+CH3 2.600E+08 1.50 2.007E+03 ! HIDAKA 1992 OH+C3H6=C3H5+H2O 8.000E+12 0.00 0.000E+00 ! SCH85 (SEE ZEUCH 2003, P215) O+C3H6=OH+C3H5 1.750E+11 0.70 5.882E+03 ! Tsang 1991 CH3+C3H6=CH4+C3H5 1.000E+12 0.00 7.989E+03 ! HID92 CH2-3+C3H6=CH3+C3H5 7.226E+11 0.00 6.200E+03 ! 1991TSA221-273 C2H5+C3H6=C2H6+C3H5 1.000E+11 0.00 9.196E+03 ! WES84 C3H6+HCO=CH2O+C3H5 1.080E+07 1.70 1.700E+04 ! Tsang 91 O+C3H6=CH2O+C2H4 5.900E+13 0.00 5.016E+03 ! WES84 O+C3H6=HCO+C2H5 3.600E+12 0.00 0.000E+00 ! WES84 O+C3H6=CH3+CH3CO 5.000E+12 0.00 5.971E+02 ! WES84 OH+C3H6=CH2O+C2H5 3.000E+11 0.00 0.000E+00 ! WES84 OH+C3H6=CH3+CH3CHO 2.000E+12 0.00 0.000E+00 ! WES84 HO2+C3H5=O2+C3H6 3.300E+12 0.00 0.000E+00 ! 1991LOD/WAL681-689 ! was not sensitive for C3H6 formation !------------------------------------------------------------------------------- !C3H7 REACTIONS !------------------------------------------------------------------------------- N-C3H7=CH3+C2H4 3.980E+12 0.00 3.250E+04 ! Allara+Shaw lowest values H+C3H6=N-C3H7 2.000E+13 0.00 3.248E+03 ! TSA91 N-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 ! WES88 I-C3H7=>H+C3H6 1.110E+12 0.48 3.677E+04 ! 2006CUR250-275 H+C3H6=>I-C3H7 4.251E+11 0.51 1.229E+03 ! 2006CUR250-275 I-C3H7=CH3+C2H4 2.000E+10 0.00 2.950E+04 ! WES88 I-C3H7+O2=HO2+C3H6 1.000E+12 0.00 4.992E+03 ! WES88 !------------------------------------------------------------------------------- ! C3H8 REACTIONS !------------------------------------------------------------------------------- CH3+C2H5=C3H8 3.300E+13 0.00 0.000E+00 ! BAU94 H+C3H8=I-C3H7+H2 1.000E+14 0.00 8.336E+03 ! WA83 H+C3H8=N-C3H7+H2 1.300E+14 0.00 9.697E+03 ! WA83 O+C3H8=OH+I-C3H7 2.600E+13 0.00 4.466E+03 ! WA83 O+C3H8=OH+N-C3H7 3.000E+13 0.00 5.756E+03 ! WA83 OH+C3H8=I-C3H7+H2O 2.800E+12 0.00 8.598E+02 ! WA83 OH+C3H8=N-C3H7+H2O 3.700E+12 0.00 1.648E+03 ! WA83 HO2+C3H8=>H2O2+I-C3H7 2.000E+12 0.00 1.701E+04 ! WES88 (SEE ZEUCH 2033, P213) H2O2+I-C3H7=>HO2+C3H8 4.160E+11 0.00 7.428E+03 ! WES88 HO2+C3H8=>H2O2+N-C3H7 1.700E+13 0.00 1.939E+04 ! WES88 (SEE ZEUCH 2033, P213) H2O2+N-C3H7=>HO2+C3H8 2.330E+12 0.00 9.817E+03 ! WES88 CH3+C3H8=>CH4+I-C3H7 1.300E+12 0.00 1.161E+04 ! WES88 CH4+I-C3H7=>CH3+C3H8 1.010E+13 0.00 1.856E+04 ! WES88 CH3+C3H8=>CH4+N-C3H7 4.000E+11 0.00 9.506E+03 ! WES88 CH4+N-C3H7=>CH3+C3H8 3.120E+12 0.00 1.646E+04 ! WES88 C3H8+O2=>HO2+I-C3H7 4.000E+13 0.00 4.765E+04 ! WES88 HO2+I-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 ! TSA88 C3H8+O2=>HO2+N-C3H7 4.000E+13 0.00 4.901E+04 ! WES88 HO2+N-C3H7=>C3H8+O2 2.080E+12 0.00 0.000E+00 ! TSA88 CH3O+C3H8=>CH3OH+N-C3H7 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+N-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 ! WES88 CH3O+C3H8=>CH3OH+I-C3H7 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+I-C3H7=>CH3O+C3H8 1.220E+10 0.00 9.196E+03 ! WES88 !------------------------------------------------------------------------------- ! C4H6 REACTIONS !------------------------------------------------------------------------------- C2H3+C2H3=C4H6 5.000E+13 0.00 0.000E+00 ! FAH90 CH2-3+C3H5=H+C4H6 4.000E+13 0.00 0.000E+00 ! TSA91 C2H3+C2H4=H+C4H6 5.000E+11 0.00 7.285E+03 ! CHA89 (SEE ZEUCH 2003, P216) O+C4H6=CH2CO+C2H4 1.000E+12 0.00 0.000E+00 ! CHA89 O+C4H6=CH2O+C3H4 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=CH2CO+C2H5 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=CH2O+C3H5 2.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6=C2H3+CH3CHO 5.000E+12 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- !C4H7P-1 REACTIONS !------------------------------------------------------------------------------- C4H7P-1=H+C4H6 1.200E+14 0.00 4.930E+04 ! CHA89 C4H7P-1=C2H3+C2H4 1.000E+11 0.00 3.700E+04 ! CHA89 H+C4H7P-1=C4H6+H2 3.160E+13 0.00 0.000E+00 ! CHA89 C4H7P-1+O2=HO2+C4H6 1.000E+11 0.00 0.000E+00 ! CHA89 C4H7P-1+C4H7P-1=C4H6+C4H8-1 3.160E+12 0.00 0.000E+00 ! CHA89 CH3+C4H7P-1=CH4+C4H6 1.000E+13 0.00 0.000E+00 ! CHA89 C2H3+C4H7P-1=C2H4+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7P-1=C2H6+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7P-1=C2H4+C4H8-1 5.000E+11 0.00 0.000E+00 ! CHA89 C3H5+C4H7P-1=C3H6+C4H6 4.000E+13 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- !C4H7S-1 REACTIONS !------------------------------------------------------------------------------- C4H7S-1=H+C4H6 1.200E+14 0.00 4.930E+04 ! CHA89 C4H7P-1=C3H4+CH3 1.000E+11 0.00 3.700E+04 ! same value as C4H7P-1=C2H3+C2H4 H+C4H7S-1=C4H6+H2 3.160E+13 0.00 0.000E+00 ! CHA89 C4H7S-1+O2=HO2+C4H6 1.000E+11 0.00 0.000E+00 ! CHA89 C4H7S-1+C4H7S-1=C4H6+C4H8-1 3.160E+12 0.00 0.000E+00 ! CHA89 CH3+C4H7S-1=CH4+C4H6 1.000E+13 0.00 0.000E+00 ! CHA89 C2H3+C4H7S-1=C2H4+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7S-1=C2H6+C4H6 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5+C4H7S-1=C2H4+C4H8-1 5.000E+11 0.00 0.000E+00 ! CHA89 C3H5+C4H7S-1=C3H6+C4H6 4.000E+13 0.00 0.000E+00 ! CHA89 !------------------------------------------------------------------------------- ! C4H8-1 REACTIONS !------------------------------------------------------------------------------- C4H8-1=C4H8-2 4.000E+11 0.00 5.995E+04 ! CHA89 C4H8-1=C-2-C4H8 4.000E+11 0.00 5.995E+04 ! CHA89 C3H5+CH3(+M)=C4H8-1(+M) 1.100E+14 -0.32 -2.623E+02 ! Wang 2007 LOW / 3.910E+60 -12.81 6.250E+03 / TROE / 0.104 1.606E+03 6.000E+04 6.118E+03 / C4H8-1=C2H3+C2H5 2.000E+18 -1.00 9.678E+04 ! CHA89 C4H8-1+H=C2H4+C2H5 1.000E+13 0.00 0.000E+00 ! same coeff as for C4H8-1+H=C3H6+CH3 C4H8-1=H+C4H7P-1 4.110E+18 -1.00 9.738E+04 ! CHA89 C4H8-1=H+C4H7S-1 4.110E+18 -1.00 9.738E+04 ! CHA89 H+C4H8-1=C4H7P-1+H2 5.000E+13 0.00 3.893E+03 ! CHA89 H+C4H8-1=C4H7S-1+H2 5.000E+13 0.00 3.893E+03 ! CHA89 O+C4H8-1=C2H4+CH3CHO 1.305E+12 0.00 8.598E+02 ! CHA89 O+C4H8-1=CH3+C2H5+CO 1.625E+13 0.00 8.598E+02 ! CHA89 O+C4H8-1=CH2O+C3H6 2.500E+12 0.00 0.000E+00 ! CHA89 O+C4H8-1=OH+C4H7P-1 1.300E+13 0.00 4.490E+03 ! CHA89 O+C4H8-1=OH+C4H7S-1 1.300E+13 0.00 4.490E+03 ! CHA89 OH+C4H8-1=CH3CHO+C2H5 1.000E+11 0.00 0.000E+00 ! CHA89 OH+C4H8-1=CH3+C2H6+CO 1.000E+10 0.00 0.000E+00 ! CHA89 OH+C4H8-1=CH2O+N-C3H7 6.500E+12 0.00 0.000E+00 ! CHA89 OH+C4H8-1=C4H7P-1+H2O 1.750E+13 0.00 6.950E+03 ! CHA89 OH+C4H8-1=C4H7S-1+H2O 1.750E+13 0.00 6.950E+03 ! CHA89 OH+C4H8-1=CH3O+C3H6 1.514E+13 0.00 0.000E+00 ! analogy to OH+C4H8-2=CH3CHO+C2H5 H+C4H8-1=CH3+C3H6 1.000E+13 0.00 0.000E+00 ! analogy to OH, following T. Zeuch CH3+C4H8-1=CH4+C4H7P-1 1.000E+11 0.00 7.309E+03 ! CHA89 CH3+C4H8-1=CH4+C4H7S-1 1.000E+11 0.00 7.309E+03 ! CHA89 C4H8-1+O2=HO2+C4H7P-1 4.000E+12 0.00 3.998E+04 ! CHA89 C4H8-1+O2=HO2+C4H7S-1 4.000E+12 0.00 3.998E+04 ! CHA89 HO2+C4H8-1=H2O2+C4H7P-1 1.000E+11 0.00 1.705E+04 ! CHA89 HO2+C4H8-1=H2O2+C4H7S-1 1.000E+11 0.00 1.705E+04 ! CHA89 C2H5+C4H8-1=C2H6+C4H7P-1 1.000E+11 0.00 8.001E+03 ! CHA89 C2H5+C4H8-1=C2H6+C4H7S-1 1.000E+11 0.00 8.001E+03 ! CHA89 C3H5+C4H8-1=C3H6+C4H7P-1 8.000E+10 0.00 1.240E+04 ! CHA89 C3H5+C4H8-1=C3H6+C4H7S-1 8.000E+10 0.00 1.240E+04 ! CHA89 C4H7S-1+C4H8-1=C4H7P-1+C4H8-2 3.980E+10 0.00 1.240E+04 ! CHA89 C4H7S-1+C4H8-1=C4H7P-1+C-2-C4H8 3.980E+10 0.00 1.240E+04 ! CHA89 !------------------------------------------------------------------------------- !C4H8-2 REACTIONS !------------------------------------------------------------------------------- C4H8-2=H+C4H7S-1 4.110E+18 -1.00 9.738E+04 ! CHA89 C4H8-2=CH3+C3H5 6.500E+13 0.00 7.125E+04 ! CHA89 H+C4H8-2=C4H7S-1+H2 1.000E+13 0.00 3.487E+03 ! CHA89 multiply by 2 since specie was lumped OH+C4H8-2=C4H7S-1+H2O 6.021E+01 3.19 1.516E+03 ! 2008HUY/BAR1436-1444 CH3+C4H8-2=CH4+C4H7S-1 2.000E+11 0.00 8.192E+03 ! CHA89 O+C4H8-2=OH+C4H7S-1 2.600E+13 0.00 4.490E+03 ! CHA89 multiply by 2 C4H8-2+O2=HO2+C4H7S-1 8.000E+12 0.00 3.998E+04 ! CHA89 multiply by 2 HO2+C4H8-2=H2O2+C4H7S-1 2.000E+11 0.00 1.705E+04 ! CHA89 multiply by 2 C2H5+C4H8-2=C2H6+C4H7S-1 2.000E+11 0.00 8.001E+03 ! CHA89 multiply by 2 O+C4H8-2=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 ! CHA89 O+C4H8-2=HCO+I-C3H7 6.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H8-2=CH3O+C3H6 1.514E+13 0.00 0.000E+00 ! analogy to OH+C4H8-2=CH3CHO+C2H5 H+C4H8-2=CH3+C3H6 5.000E+12 0.00 0.000E+00 ! analogy to H !------------------------------------------------------------------------------- ! C-2-C4H8 REACTIONS !------------------------------------------------------------------------------- C-2-C4H8=C4H8-2 1.000E+13 0.00 6.196E+04 ! CHA89 C-2-C4H8=C4H6+H2 1.000E+13 0.00 6.547E+04 ! CHA89 C-2-C4H8=H+C4H7S-1 4.074E+18 -1.00 9.728E+04 ! CHA89 C-2-C4H8=CH3+C3H5 1.254E+15 0.00 7.125E+04 ! CHA89 H+C-2-C4H8=C4H7S-1+H2 1.000E+12 0.00 3.487E+03 ! CHA89 OH+C-2-C4H8=C4H7S-1+H2O 1.255E+14 0.00 3.057E+03 ! CHA89 OH+C-2-C4H8=CH3CHO+C2H5 1.400E+13 0.00 0.000E+00 ! CHA89 O+C-2-C4H8=HCO+I-C3H7 6.030E+12 0.00 0.000E+00 ! CHA89 O+C-2-C4H8=C2H4+CH3CHO 1.000E+12 0.00 0.000E+00 ! CHA89 CH3+C-2-C4H8=CH4+C4H7S-1 1.000E+11 0.00 8.192E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-1 REACTIONS !------------------------------------------------------------------------------- C4H9-1=C2H4+C2H5 2.500E+13 0.00 2.880E+04 ! CHA89 C4H9-1=H+C4H8-1 1.260E+13 0.00 3.860E+04 ! CHA89 C4H9-1+O2=HO2+C4H8-1 1.000E+12 0.00 2.006E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-2 REACTIONS IN LUND FORNAT 2-C4H9 !------------------------------------------------------------------------------- C4H9-2=H+C4H8-2 5.000E+13 0.00 3.790E+04 ! CHA89 C4H9-2=H+C-2-C4H8 5.000E+13 0.00 3.790E+04 ! CHA89 C4H9-2=H+C4H8-1 2.000E+13 0.00 4.041E+04 ! CHA89 ! C4H9-2=CH3+C3H6 5.012E+16 0.00 8.450E+04 ! Ranzi et al 2008 ! This reaction was updated to C4H9-2=CH3+C3H6 2.500E+13 0.00 3.250E+04 ! Mehl et al 2008 C4H9-2+O2=HO2+C4H8-1 2.000E+12 0.00 4.490E+03 ! CHA89 C4H9-2+O2=HO2+C4H8-2 2.000E+13 0.00 4.251E+03 ! CHA89 C4H9-2+O2=HO2+C-2-C4H8 2.000E+13 0.00 4.251E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H10 REACTIONS !------------------------------------------------------------------------------- C2H5+C2H5=C4H10 8.000E+12 0.00 0.000E+00 ! BAU92 C4H10=>CH3+N-C3H7 1.000E+17 0.00 8.541E+04 ! WES88 CH3+N-C3H7=>C4H10 2.000E+13 0.00 0.000E+00 ! WES88 H+C4H10=>C4H9-1+H2 5.630E+07 2.00 7.691E+03 ! WES88 C4H9-1+H2=>H+C4H10 9.120E+12 0.00 1.447E+04 ! WES88 H+C4H10=>C4H9-2+H2 1.750E+07 2.00 4.992E+03 ! WES88 C4H9-2+H2=>H+C4H10 1.540E+13 0.00 1.588E+04 ! WES88 O+C4H10=>OH+C4H9-1 1.130E+14 0.00 7.858E+03 ! WES88 OH+C4H9-1=>O+C4H10 1.480E+13 0.00 1.225E+04 ! WES88 O+C4H10=>OH+C4H9-2 5.620E+13 0.00 5.207E+03 ! WES88 OH+C4H9-2=>O+C4H10 7.350E+12 0.00 9.602E+03 ! WES88 OH+C4H10=>C4H9-1+H2O 4.130E+07 1.70 7.643E+02 ! WES88 C4H9-1+H2O=>OH+C4H10 7.170E+07 1.70 2.228E+04 ! WES88 OH+C4H10=>C4H9-2+H2O 7.230E+07 1.60 -2.388E+02 ! WES88 C4H9-2+H2O=>OH+C4H10 1.280E+08 1.60 2.128E+04 ! WES88 HO2+C4H10=>H2O2+C4H9-1 1.100E+13 0.00 1.939E+04 ! WES88 H2O2+C4H9-1=>HO2+C4H10 4.580E+12 0.00 9.817E+03 ! WES88 HO2+C4H10=>H2O2+C4H9-2 4.000E+12 0.00 1.701E+04 ! WES88 H2O2+C4H9-2=>HO2+C4H10 1.630E+12 0.00 7.404E+03 ! WES88 CH3O+C4H10=>CH3OH+C4H9-1 3.000E+11 0.00 6.998E+03 ! WES88 CH3OH+C4H9-1=>CH3O+C4H10 1.220E+10 0.00 5.001E+04 ! WES88 CH3O+C4H10=>CH3OH+C4H9-2 6.000E+11 0.00 6.998E+03 ! WES88 CH3OH+C4H9-2=>CH3O+C4H10 2.440E+10 0.00 5.001E+04 ! WES88 !-------------------------------------------------------------------------------------- ! MECHANISM C2_C3-ADDITIONAL REACTIONS BASED ON FRENKLACH AND WANG !-------------------------------------------------------------------------------------- !C2O REACTIONS !-------------------------------------------------------------------------------------- OH+HCCO=C2O+H2O 9.000E+13 0.00 0.000E+00 ! MIL92 (SEE ZEUCH 2003, P216) H+C2O=CH+CO 5.000E+13 0.00 0.000E+00 ! MIL92 O+C2O=CO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 OH+C2O=H+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 C2O+O2=O+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 !------------------------------------------------------------------------------- ! CH3CO REACTIONS !------------------------------------------------------------------------------- O+CH3CO=HCO+CH2O 9.600E+06 1.83 2.200E+03 ! FRE97 O+CH3CO=OH+CH2CO 1.000E+13 0.00 0.000E+00 ! FRE97 OH+CH3CO=CH2CO+H2O 5.000E+12 0.00 0.000E+00 ! FRE97 !------------------------------------------------------------------------------- ! C2 REACTIONS !------------------------------------------------------------------------------- CH3+HCCO=C2H4+CO 7.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH, P216) CH3+C2H=H+C3H3 2.410E+13 0.00 0.000E+00 ! TSA86 CH4+C2H=CH3+C2H2 1.810E+12 0.00 5.000E+02 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + C2H REACTIONS !------------------------------------------------------------------------------- C2H+C2H2=N-C4H3 1.10E+30 -6.30 2790.0 ! FRE97 PLOG/2.66E-2 1.10E+30 -6.30 2790.0/ PLOG/1.20E-1 1.30E+30 -6.12 2510.0 / PLOG/1.00E0 4.50E+37 -7.68 7100.0/ C2H+C2H2=I-C4H3 2.600E+44 -9.47 1.465E+04 ! FRE97 PLOG/2.66E-2 4.10E+33 -7.31 4600.0/ PLOG/1.20E-1 1.60E+34 -7.28 4830.0 / PLOG/1.00E0 2.60E+44 -9.47 14650.0/ !------------------------------------------------------------------------------- ! C2H2 + C2H3 REACTIONS !------------------------------------------------------------------------------- C2H2+C2H3=H+C4H4 2.000E+18 -1.68 1.060E+04 ! FRE97 PLOG/1.33E-2 7.2E+13 -0.48 6100.0/ PLOG/2.66E-2 5.00E+14 -0.71 6700.0/ PLOG/1.20E-1 4.60E+16 -1.25 8400.0 / PLOG/1.00E0 2.00E+18 -1.68 10600.0/ PLOG/1.00E1 4.90E+16 -1.13 11800.0/ C2H2+C2H3=N-C4H5 9.300E+38 -8.76 1.200E+04 ! FRE97 PLOG/1.33E-2 1.10E+31 -7.14 5600.0/ PLOG/2.66E-2 1.10E+32 -7.33 6200.0/ PLOG/1.20E-1 2.40E+31 -6.95 5600.0/ PLOG/1.00E0 9.30E+38 -8.76 12000.0/ PLOG/1.00E1 8.10E+37 -8.09 13400.0/ C2H2+C2H3=I-C4H5 1.600E+46 -10.98 1.860E+04 ! FRE97 PLOG/1.33E-2 5.00E+34 -8.42 7900.0/ PLOG/2.66E-2 2.10E+36 -8.78 9100.0/ PLOG/1.20E-1 1.00E+37 -8.77 9800.0/ PLOG/1.00E0 1.60E+46 -10.98 18600.0/ PLOG/1.00E1 5.10E+53 -12.64 28800.0/ !------------------------------------------------------------------------------- ! C2H4 + C2H REACTIONS !------------------------------------------------------------------------------- C2H+C2H4=H+C4H4 1.200E+13 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + HCCO REACTIONS !------------------------------------------------------------------------------- HCCO+C2H2=C3H3+CO 1.000E+11 0.00 3.000E+03 ! MIL89 C2H4+O2=HO2+C2H3 4.220E+13 0.00 6.080E+04 ! TSA86 H2O2+C2H3=HO2+C2H4 1.210E+10 0.00 -5.960E+02 ! TSA86 HCO+C2H3=C2H4+CO 2.500E+13 0.00 0.000E+00 ! FRE97 !------------------------------------------------------------------------------- ! C2H3 + C2H3 REACTIONS !------------------------------------------------------------------------------- C2H3+C2H3=H+I-C4H5 1.200E+22 -2.44 1.365E+04 ! FRE97 PLOG/2.66E-2 1.50E+30 -4.95 12958.0/ PLOG/1.20E-1 7.2E+28 -4.49 14273.0/ PLOG/1.00E0 1.2E+22 -2.44 13654.0/ C2H3+C2H3=H+N-C4H5 2.400E+20 -2.04 1.536E+04 ! FRE97 PLOG/2.66E-2 1.10E+24 -3.28 12395.0/ PLOG/1.20E-1 4.60E+24 -3.3 14650.0/ PLOG/1.00E0 2.40E+20 -2.04 15361.0/ C2H3+C2H3=C2H4+C2H2 8.431E+13 0.00 0.000E+00 ! Baulch 2005 !------------------------------------------------------------------------------- ! C3 REACTIONS !------------------------------------------------------------------------------- O+C3H2=C2H2+CO 6.800E+13 0.00 0.000E+00 ! WAR84 OH+C3H2=HCO+C2H2 6.800E+13 0.00 0.000E+00 ! WAR84 C3H2+O2=H+HCCO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 CH+C3H2=H+C4H2 5.000E+13 0.00 0.000E+00 ! FRE97 CH2-3+C3H2=H+N-C4H3 8.000E+13 0.00 0.000E+00 ! FRE97 CH3+C3H2=H+C4H4 5.000E+12 0.00 0.000E+00 ! FRE97 HCCO+C3H2=N-C4H3+CO 1.000E+13 0.00 0.000E+00 ! FRE97 H+C3H3(+M)=C3H4(+M) 3.000E+13 0.00 0.000E+00 ! FRE97 LOW / 1.400E+31 -5.00 -6.000E+03 / TROE / 0.500 2.000E+03 1.000E+01 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+C3H3(+M)=C3H4P(+M) 3.000E+13 0.00 0.000E+00 LOW / 1.400E+31 -5.00 -6.000E+03 / TROE / 0.500 2.000E+03 1.000E+01 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+C3H3=CH2O+C2H 2.000E+13 0.00 0.000E+00 ! MIL89 !------------------------------------------------------------------------------- ! C3H3 DECOMPOSITION / OXIDATION REACTIONS !------------------------------------------------------------------------------- OH+C3H3=HCO+C2H3 3.000E+12 0.00 0.000E+00 ! TSA91 (SEE ZEUCH 2003, P216) HO2+C3H3=C3H4+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HO2+C3H3=C3H4P+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HCO+C3H3=C3H4+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) HCO+C3H3=C3H4P+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) CH2-3+C3H3=H+C4H4 7.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) CH3+C3H3(+M)=C4H612(+M) 1.500E+13 0.00 0.000E+00 ! FRE97 LOW / 2.600E+58 -11.94 9.770E+03 / TROE / 0.175 1.341E+03 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C3H3+C3H3=>A1 5.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) PLOG/2.66E-2 1.00E+11 0.0 0.0/ PLOG/1.20E-1 3.50E+12 0.0 0.0/ PLOG/1.00E0 5.00E+12 0.0 0.0/ C3H3+C3H4=>A1+H 1.40E+12 0.00 1.000E+04 !--------------------------------------------------------------------------------------! ! Fulvene Pathway from ! Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene ! flames A. Nawdiyal, N. Hansen, T. Zeuch, L.Seidel, F. Mauss !--------------------------------------------------------------------------------------! FC6H6=A1 7.590E+13 0.00 7.385E+04 ! Melius,Miller'92 FC6H6+H=A1+H 3.000E+12 0.50 2.000E+03 ! Marinov'97 C3H3+C3H5=>FC6H6+H+H 5.562E+20 -2.535 1.692E+03 ! Marinov'97 C3H3+C3H3=FC6H6 4.500E+12 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 N-C4H3+C2H3=FC6H6 4.000E+12 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 N-C4H5+C2H=FC6H6 4.000E+12 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 I-C4H3+C2H3=FC6H6 1.000E+13 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 I-C4H5+C2H=FC6H6 1.000E+13 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 ! Additional reaction to fulvene paper cited above C5H3+CH3=FC6H6 2.400E+13 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 C2H2+I-C4H5=A1+H 1.670E+23 -3.30 2.496E+04 ! This is the 1 bar value !----------------------------------------------------------------------------- !REACTIONS TO BUILD UP C6H8 !----------------------------------------------------------------------------- C6H10=C3H5+C3H5 1.000E+28 -3.80 9.000E+04 ! DECOMPOSITION OF C6H10 USING CLASS ONE N-HEPTANE C6H10=H+C6H9-2 2.000E+15 0.00 8.200E+04 ! DEA85 H+C6H8=C6H9-1 3.200E+13 0.00 1.500E+03 ! HOY75 (SEE ZEUCH 2003, P217) H+C6H9-1=H+C6H9-2 4.000E+41 -8.09 1.920E+04 ! FRE97 (SEE ZEUCH 2003, P217) C3H4P+C3H5=H+C6H8 1.400E+12 0.00 1.000E+04 ! HID89 (SEE ZEUCH 2003, P217) C3H5+C3H5=>H+H+C6H8 1.000E+13 0.00 0.000E+00 ! KNY96 (SEE ZEUCH 2003, P217) C3H3+C3H5=C6H8 3.000E+13 0.00 0.000E+00 ! MAR97 (SEE ZEUCH 2003, P217) C3H3+C3H6=H+C6H8 2.800E+12 0.00 1.000E+04 ! HID89 (SEE ZEUCH 2003, P217) C2H3+C4H6=C6H9-2 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) C3H3+C3H4P=H+C6H6-1 2.200E+11 0.00 2.000E+03 ! WU87 (SEE ZEUCH 2003, P217) C2H4+N-C4H5=C6H9-2 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) !----------------------------------------------------------------------------- ! REACTIONS OF C4H AND C4H2 !----------------------------------------------------------------------------- H+C4H(+M)=C4H2(+M) 1.000E+17 -1.00 0.000E+00 ! FRE97 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C2H2+C4H=H+C6H2 9.600E+13 0.00 0.000E+00 ! FRE97 O+C4H=C2H+C2O 5.000E+13 0.00 0.000E+00 ! FRE97 C4H+O2=C2O+HCCO 5.000E+13 0.00 1.500E+03 ! FRE97 C4H+H2=H+C4H2 4.900E+05 2.50 5.600E+02 ! FRE97 H+C4H2=N-C4H3 2.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) H+C4H2=I-C4H3 6.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) O+C4H2=C3H2+CO 8.000E+12 0.00 1.340E+03 ! WAR84 OH+C4H2=H+H2C4O 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) OH+C4H2=C4H+H2O 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) CH+C4H2=H+C5H2 2.500E+13 0.00 0.000E+00 ! FRE97 CH2-3+C4H2=H+C5H3 1.300E+13 0.00 6.620E+03 ! FRE97 CH2-1+C4H2=H+C5H3 2.000E+13 0.00 0.000E+00 ! MIL92 C2H+C4H2=H+C6H2 3.000E+13 0.00 0.000E+00 ! BAU92 C2H+C4H2=C6H3 4.500E+37 -7.68 7.100E+03 ! RRKM FRE97 PLOG/2.66E-2 5.50E+29 -6.3 2790.0/ PLOG/1.20E-1 1.30E+30 -6.12 2510.0/ PLOG/1.00E0 4.50E+37 -7.68 7100.0/ H+H2C4O=HCCO+C2H2 5.000E+13 0.00 3.000E+03 ! MIL92 OH+H2C4O=HCCO+CH2CO 1.000E+07 2.00 2.000E+03 ! MIL92 O+H2C4O=C2O+CH2CO 2.000E+07 1.90 2.000E+02 ! FRE97 !------------------------------------------------------------------------------- ! REACTIONS OF C4H3 AND C3H4 !------------------------------------------------------------------------------- N-C4H3=I-C4H3 4.100E+43 -9.49 5.300E+04 !RRKM FRE97 PLOG/2.66E-2 3.70E+61 -15.81 54890.0/ PLOG/1.20E-1 1.00E+51 -12.45 51000.0/ PLOG/1.00E0 4.10E+43 -9.49 53000.0/ H+N-C4H3=H+I-C4H3 2.500E+20 -1.67 1.080E+04 C2H2+C2H2=>H+N-C4H3 1.000E+13 0.00 4.588E+04 !TAN78 H+N-C4H3=>C2H2+C2H2 2.000E+19 -1.60 2.220E+03 !FRE97 C2H2+C2H2=>H+I-C4H3 6.000E+13 0.00 4.160E+04 !DUR88 H+I-C4H3=>C2H2+C2H2 3.000E+19 -1.60 2.800E+03 !FRE97 H+N-C4H3=C4H4 2.000E+47 -10.26 1.307E+04 !FRE97 PLOG/2.66E-2 1.10E+42 -9.65 7000.0/ PLOG/1.20E-1 1.10E+42 -9.65 7000.0/ PLOG/1.00E0 2.00E+47 -10.26 13070.0/ H+I-C4H3=C4H4 3.400E+43 -9.01 1.212E+04 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890.0/ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+N-C4H3=C4H2+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C4H3=C4H2+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C4H3=C4H2+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C4H3=C4H2+H2O 5.000E+12 0.00 0.000E+00 !FRE97 I-C4H3+O2=HCCO+CH2CO 7.860E+16 -1.80 0.000E+00 !SLA89 C2H2+N-C4H3=H+C6H4-1 2.500E+14 -0.56 1.060E+04 !FRE97 PLOG/1.33E-2 1.4E+15 -0.81 10000.0/ PLOG/2.66E-2 3.7E+16 -1.21 11100.0/ PLOG/1.20E-1 1.8E+19 -1.95 13200.0/ PLOG/1.00E0 2.5E+14 -0.56 10600.0/ PLOG/1.00E1 1.2E+17 -1.28 13700.0/ C2H2+N-C4H3=N-C6H5 2.700E+36 -7.62 1.620E+04 !FRE97 PLOG/1.33E-2 1.5E+33 -7.29 13300.0/ PLOG/2.66E-2 6.0E+33 -7.37 13700.0/ PLOG/1.20E-1 4.1E+33 -7.12 13700.0/ PLOG/1.00E0 2.7E+36 -7.62 16200.0/ PLOG/1.00E1 3.8E+21 -3.17 6400.0/ C2H2+N-C4H3=A1- 9.600E+70 -17.77 3.130E+04 !FRE97 PLOG/1.33E-2 1.4E+67 -17.42 23000.0/ PLOG/2.66E-2 2.3E+68 -17.65 24400.0/ PLOG/1.20E-1 9.8E+68 -17.58 26500.0/ PLOG/1.00E0 9.6E+70 -17.77 31300.0/ PLOG/1.00E1 1.9E+63 -15.25 30600.0/ C2H2+N-C4H3=H+CYC6H4 1.900E+36 -7.21 1.790E+04 !FRE97 PLOG/1.33E-2 9.2E+33 -6.57 15900.0/ PLOG/2.66E-2 1.9E+36 -7.21 17900.0/ PLOG/1.20E-1 3.5E+41 -8.63 23000.0/ PLOG/1.00E0 6.9E+46 -10.01 30100.0/ PLOG/1.00E1 3.1E+49 -10.59 37700.0/ H+C4H4=N-C4H5 1.300E+51 -11.92 1.650E+04 !FRE97 PLOG/1.33E-2 1.2E+51 -12.57 12300.0/ PLOG/2.66E-2 4.2E+50 -12.34 12500.0/ PLOG/1.20E-1 1.1E+50 -11.94 13400.0/ PLOG/1.00E0 1.3E+51 -11.92 16500.0/ PLOG/1.00E1 6.2E+45 -10.08 15800.0/ H+C4H4=>I-C4H5 4.900E+51 -11.92 1.770E+04 !FRE97 PLOG/1.33E-2 6.1E+53 -13.19 14200.0/ PLOG/2.66E-2 9.6E+52 -12.85 14300.0/ PLOG/1.20E-1 2.1E+52 -12.44 15500.0/ PLOG/1.00E0 4.9E+51 -11.92 17700.0/ PLOG/1.00E1 1.5E+48 -10.58 18800.0/ I-C4H5=>C4H4+H 1.600E+14 0.00 4.133E+04 !1989COL/SEE343-366 H+C4H4=N-C4H3+H2 5.000E+12 0.00 0.000E+00 !ANC96 H+C4H4=I-C4H3+H2 6.000E+12 0.00 0.000E+00 !ANC96 OH+C4H4=N-C4H3+H2O 3.100E+06 2.00 3.430E+03 !FRE97 OH+C4H4=I-C4H3+H2O 1.550E+06 2.00 4.300E+02 !FRE97 O+C4H4=C3H4P+CO 3.000E+13 0.00 1.808E+03 !HOM83 C2H3+C4H4=H+C6H6-1 2.800E+21 -2.44 1.472E+04 !FRE97 PLOG/2.66E-2 7.4E+14 -0.66 8420.0/ PLOG/1.20E-1 1.9E+17 -1.32 10600.0/ PLOG/1.00E0 2.8E+21 -2.44 14720.0/ !------------------------------------------------------------------------------- ! REACTIONS OF C4H5 AND 1,3-C4H6 !------------------------------------------------------------------------------- N-C4H5=I-C4H5 1.500E+67 -16.89 5.910E+04 !FRE97 PLOG/1.33E-2 2.4E+60 -16.08 47500.0/ PLOG/2.66E-2 1.3E+62 -16.38 49600.0/ PLOG/1.20E-1 4.9E+66 -17.26 55400.0/ PLOG/1.00E0 1.5E+67 -16.89 59100.0/ PLOG/1.00E1 2.0E+60 -14.46 58600.0/ H+N-C4H5=H+I-C4H5 3.100E+26 -3.30 1.742E+04 !FRE97 PLOG/2.66E-2 1.0E+36 -6.2 17486.0/ PLOG/1.20E-1 1.0E+34 -5.61 18476.0/ PLOG/1.00E0 3.1E+26 -3.3 17423.0/ C4H6=H+I-C4H5 5.700E+36 -6.27 1.124E+05 !FRE97 PLOG/2.66E-2 8.2E+51 -10.92 118409.0/ PLOG/1.20E-1 3.3E+45 -8.95 115934.0/ PLOG/1.00E0 5.7E+36 -6.27 112353.0/ C4H6=H+N-C4H5 5.300E+44 -8.62 1.236E+05 !FRE97 PLOG/2.66E-2 3.5E+61 -13.87 129677.0/ PLOG/1.20E-1 8.5E+54 -11.78 127472.0/ PLOG/1.00E0 5.3E+44 -8.62 123608.0/ H+N-C4H5=C4H4+H2 8.000E+13 0.00 0.000E+00 !TSA91 H+I-C4H5=C4H4+H2 1.000E+14 0.00 0.000E+00 !TSA91 OH+N-C4H5=C4H4+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C4H5=C4H4+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C4H5+O2=>HCO+C2H4+CO 4.160E+10 0.00 2.500E+03 !SLA92 I-C4H5+O2=CH2CO+CH2CHO 7.860E+16 -1.80 0.000E+00 ! LOW PRESSURE ! N-C4H5 + C2H2 +M = N-C6H7 + M 4.5E+26 -3.28 10200.0 ! PLOG/2.66E-2 4.5E+26 -3.28 10200.0/ ! PLOG/1.20E-1 4.5E+26 -3.28 10200.0/ ! HIGH PRESSURE N-C4H5 + C2H2 = N-C6H7 1.1E+14 -1.27 2900.0 !FRE97 PLOG/1.00E0 1.1E+14 -1.27 2900.0/ PLOG/1.00E1 5.2E+15 -1.46 4000.0/ !LOW PRESSURE ! N-C4H5 + C2H2 = C-C6H7 5.00E+24 -5.46 4600.0 ! PLOG/1.33E-2 5.02E+25 -4.21 4000.0/ ! PLOG/2.66E-2 5.20E+25 -4.21 4000.0/ ! PLOG/1.20E-1 5.20E+25 -4.21 4000.0/ ! HIGH PRESSURE N-C4H5 + C2H2 = C-C6H7 5.00E+24 -5.46 4600.0 !FRE97 PLOG/1.00E0 5.00E+24 -5.46 4600.0/ PLOG/1.00E1 7.70E+25 -5.50 5400.0/ N-C4H5 + C2H2 = C6H6-1 + H 5.80E+08 1.02 10900.0 !FRE97 PLOG/1.33E-2 5.80E+08 1.02 10900.0/ PLOG/2.66E-2 5.80E+08 1.02 10900.0/ PLOG/1.20E-1 5.80E+08 1.02 10900.0/ PLOG/1.00E0 5.80E+08 1.02 10900.0/ PLOG/1.00E1 2.90E+04 2.24 8600.0/ N-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800.0 PLOG/1.33E-2 2.10E+15 -1.07 4800.0/ PLOG/2.66E-2 2.10E+15 -1.07 4800.0/ PLOG/1.20E-1 2.10E+15 -1.07 4800.0/ PLOG/1.00E0 1.60E+16 -1.33 5400.0/ PLOG/1.00E1 1.60E+18 -1.88 7400.0/ H+C4H6=N-C4H5+H2 1.330E+06 2.53 1.224E+04 ! Fre97 H+C4H6=I-C4H5+H2 6.650E+05 2.53 9.240E+03 ! Fre97 OH+C4H6=N-C4H5+H2O 6.200E+06 2.00 3.430E+03 ! Fre97 OH+C4H6=I-C4H5+H2O 3.100E+06 2.00 4.300E+02 ! Fre97 C4H6 + C2H3 = C6H8 + H 7.40E+14 -0.66 8420.0 ! FRE97 PLOG/2.66E-2 7.40E+14 -0.66 8420.0/ PLOG/1.20E-1 1.70E+17 -1.32 10600.0/ PLOG/1.00E0 2.80E+21 -2.44 14720.0/ !----------------------------------------------------------------------------- !REACTIONS OF 1,2-C4H6 !----------------------------------------------------------------------------- H+C4H612=H+C4H6 2.000E+13 0.00 4.000E+03 !FRE97 H+C4H612=I-C4H5+H2 1.700E+05 2.50 2.490E+03 !FRE97 H+C4H612=CH3+C3H4 8.000E+13 0.00 1.000E+03 !FRE97 O+C4H612=CH2CO+C2H4 1.200E+08 1.65 3.270E+02 !FRE97 O+C4H612=OH+I-C4H5 1.800E+11 0.70 5.880E+03 !FRE97 OH+C4H612=I-C4H5+H2O 3.100E+06 2.00 -2.980E+02 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C5H2 AND C5H3 !----------------------------------------------------------------------------- OH+C5H2=>H+C4H2+CO 2.000E+13 0.00 0.000E+00 !FRE97 CH+C5H2=H+C6H2 5.000E+13 0.00 0.000E+00 !FRE97 C5H2+O2=H2C4O+CO 1.000E+12 0.00 0.000E+00 !FRE97 OH+C5H3=C5H2+H2O 1.000E+13 0.00 0.000E+00 !FRE97 CH+C5H3=H+H+C6H2 5.000E+13 0.00 0.000E+00 !FRE97 CH2-3+C5H3=H+C6H4-1 5.000E+13 0.00 0.000E+00 !FRE97 C5H3+O2=HCO+H2C4O 1.000E+12 0.00 0.000E+00 !FRE97 !----------------------------------------------------------------------------- !Reactions of C5H10 and C5H8 !Formation of C5H10-M2D1 (former named I-A-C5H10) !----------------------------------------------------------------------------- ! I-C4H7+CH3=C5H10-M2D1 1.999E+13 0.00 0.000E+00 ! 1973TSA929 C4H7S-1+CH3=C5H10-M2D1 5.000E+12 0.00 0.000E+00 ! 1973TSA929 decreased by 4 times C5H10-M2D1+H=I-A-C5H9P+H2 1.000E+12 0.00 3.903E+03 ! class6 i-pentane C5H10-M2D1+H=I-A-C5H9S+H2 1.000E+12 0.00 3.903E+03 ! class6 i-pentane C5H10-M2D1+OH=I-A-C5H9P+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D1+OH=I-A-C5H9S+H2O 1.000E+12 0.00 1.231E+03 C5H10-M2D1+O=I-A-C5H9P+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D1+O=I-A-C5H9S+OH 1.000E+12 0.00 4.003E+03 C5H10-M2D1+CH3=I-A-C5H9P+CH4 2.000E+11 0.00 7.290E+03 C5H10-M2D1+CH3=I-A-C5H9S+CH4 2.000E+11 0.00 7.290E+03 ! C5H10-M2D1+H=I-C4H8+CH3 3.160E+10 0.00 1.500E+03 ! C5H10-M2D1+H=C3H6+C2H5 3.160E+10 0.00 1.500E+03 I-A-C5H9P=H+I-A-C5H8 2.000E+08 0.00 1.120E+04 I-A-C5H9S=H+I-A-C5H8 3.000E+08 0.00 1.450E+04 I-A-C5H8=C3H5-T+C2H3 1.000E+16 0.00 7.100E+04 ! Csec-Call coefficient from Ranzi C3H6+C2H3=H+I-A-C5H8 1.400E+12 0.00 1.000E+04 ! C3H4P+C3H5=H+C6H8 O+C5H10-M2D1=CH2O+C4H8-1 2.000E+10 0.00 -1.050E+03 OH+C5H10-M2D1=CH2O+C4H9-2 2.000E+10 0.00 -4.000E+03 !----------------------------------------------------------------------------- !REACTIONS OF C6H AND C6H2 !----------------------------------------------------------------------------- H+C6H(+M)=C6H2(+M) 1.000E+17 -1.00 0.000E+00 !FRE97 LOW / 3.750E+33 -4.80 1.900E+03 / TROE / 0.646 1.320E+02 1.315E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 !RRKM FRE97 PLOG/2.66E-2 4.30E+45 -10.15 13250.0/ PLOG/1.20E-1 2.60E+46 -10.15 15500.0/ PLOG/1.00E0 1.10E+30 -4.92 10800.0/ O+C6H=C2O+C4H 5.000E+13 0.00 0.000E+00 !FRE97 C6H+H2=H+C6H2 4.900E+05 2.50 5.600E+02 !FRE97 O+C6H2=C5H2+CO 2.700E+13 0.00 1.720E+03 !FRE97 OH+C6H2=>C2H+C2O+C2H2 6.600E+12 0.00 -4.100E+02 !FRE97 OH+C6H2=C6H+H2O 3.370E+07 2.00 1.400E+04 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H3 AND C6H4 !----------------------------------------------------------------------------- C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 !FRE97 PLOG/2.66E-2 2.40E+19 -1.60 2800.0/ PLOG/1.20E-1 3.70E+22 -2.50 5140.0/ PLOG/1.00E0 2.80E+23 -2.55 10780.0/ C6H3 + H = C6H4-1 4.20E+44 -10.27 7890.0 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890.0/ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+C6H3=C6H2+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H3=C6H2+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C6H3+O2=>HCCO+C3H2+CO 5.000E+11 0.00 0.000E+00 !FRE97 C6H4-1 + H = N-C6H5 1.60E+44 -10.05 18400.0 !FRE97 PLOG/1.33E-2 1.60E+44 -10.05 18400.0/ PLOG/2.66E-2 3.30E+44 -10.04 18800.0/ PLOG/1.20E-1 2.60E+43 -9.53 18100.0/ PLOG/1.00E0 5.90E+39 -8.25 15600.0/ PLOG/1.00E1 9.50E+23 -3.54 5300.0/ C6H4-1 + H = A1- 4.40E+74 -19.09 25800.0 !FRE97 PLOG/1.33E-2 4.40E+74 -19.09 25800.0/ PLOG/2.66E-2 3.60E+77 -20.09 28100.0/ PLOG/1.20E-1 4.70E+78 -20.10 29500.0/ PLOG/1.00E0 1.70E+78 -19.72 31400.0/ PLOG/1.00E1 3.90E+69 -16.63 34100.0/ C6H4-1 + H = CYC6H4 + H 8.70E+45 -9.61 22300.0 !FRE97 PLOG/1.33E-2 8.70E+45 -9.61 22300.0/ PLOG/2.66E-2 2.20E+47 -9.98 24000.0/ PLOG/1.20E-1 9.70E+48 -10.37 27000.0/ PLOG/1.00E0 1.40E+54 -11.70 34500.0/ PLOG/1.00E1 5.70E+55 -11.98 41900.0/ H+C6H4-1=C6H3+H2 6.650E+06 2.53 9.240E+03 !FRE97 OH+C6H4-1=C6H3+H2O 3.100E+06 2.00 4.300E+02 !FRE97 CYC6H4 + H = A1- 2.300E+79 -19.51 36800.0 !FRE97 PLOG/1.33E-2 2.3E+79 -19.51 36800.0/ PLOG/2.66E-2 1.2E+77 -18.77 36300.0/ PLOG/1.20E-1 1.0E+71 -16.88 34200.0/ PLOG/1.00E0 2.4E+60 -13.66 29500.0/ PLOG/1.00E1 1.5E+47 -9.74 22900.0/ !----------------------------------------------------------------------------- !REACTIONS OF C6H5 AND C6H6 !----------------------------------------------------------------------------- N-C6H5 = A1- 3.7E+63 -16.49 36100.0 !FRE97 PLOG/1.33E-2 3.7E+63 -16.49 36100.0/ PLOG/2.66E-2 1.3E+62 -15.94 35800.0/ PLOG/1.20E-1 1.3E+59 -14.78 35600.0/ PLOG/1.00E0 5.1E+54 -13.11 35700.0/ PLOG/1.00E1 3.5E+46 -10.44 33600.0/ N-C6H5 = CYC6H4 + H 1.6E+65 -16.00 58400.0 !FRE97 PLOG/1.33E-2 1.6E+65 -16.00 58400.0/ PLOG/2.66E-2 2.7E+65 -15.93 59700.0/ PLOG/1.20E-1 1.5E+64 -15.32 61500.0/ PLOG/1.00E0 1.3E+59 -13.56 62000.0/ PLOG/1.00E1 1.1E+50 -10.69 60900.0/ N-C6H5 + H = I-C6H5 + H 2.40E+11 0.79 2410.0 !FRE97 PLOG/2.66E-2 2.40E+11 0.79 2410.0/ PLOG/1.20E-1 9.20E+11 0.63 2990.0/ PLOG/1.00E0 2.50E+20 -1.67 10800.0/ N-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 !FRE97 PLOG/2.66E-2 1.60E+19 -1.60 2220.0/ PLOG/1.20E-1 1.30E+20 -1.85 2960.0/ PLOG/1.00E0 6.30E+25 -3.34 10014.0/ I-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 !FRE97 PLOG/2.66E-2 2.40E+19 -1.60 2800.0/ PLOG/1.20E-1 3.70E+22 -2.50 5140.0/ PLOG/1.00E0 2.80E+23 -2.55 10780.0/ N-C6H5 + H = C6H6-1 1.10E+42 -9.65 7000.0 !FRE97 PLOG/2.66E-2 1.10E+42 -9.65 7000.0/ PLOG/1.20E-1 1.10E+42 -9.65 7000.0/ PLOG/1.00E0 2.00E+47 -10.26 13070.0/ I-C6H5 + H = C6H6-1 4.20E+44 -10.27 7890.0 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890./ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+N-C6H5=C6H4-1+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C6H5=C6H4-1+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C6H5=C6H4-1+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C6H5=C6H4-1+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C6H5+O2=>HCO+C4H4+CO 4.160E+10 0.00 2.500E+03 !FRE97 I-C6H5+O2=>C2H+CH2CO+CH2CO 7.860E+16 -1.80 0.000E+00 !FRE97 !LOW PRESSURE ! C6H6-1 + H + M = N-C6H7 + M 2.90E+17 -0.52 1000.0 !FRE97 ! PLOG/1.33E-2 2.90E+17 -0.52 1000.0/ ! PLOG/2.66E-2 2.90E+17 -0.52 1000.0/ ! PLOG/1.20E-1 2.90E+17 -0.52 1000.0/ !HIGH PRESSURE C6H6-1 + H = N-C6H7 1.50E+16 -1.69 1600.0 !FRE97 PLOG/1.00E0 1.50E+16 -1.69 1600.0/ PLOG/1.00E1 2.20E+18 -2.01 3200.0/ !LOW PRESSURE ! C6H6-1 + H + M = C-C6H7 + M 1.70E+28 -4.72 2800.0 !FRE97 ! PLOG/1.33E-2 1.70E+28 -4.72 2800.0/ ! PLOG/2.66E-2 1.70E+28 -4.72 2800.0/ ! PLOG/1.20E-1 1.70E+28 -4.72 2800.0/ !HIGH PRESSURE C6H6-1 + H = C-C6H7 4.70E+27 -6.11 3800.0 !FRE97 PLOG/1.00E0 4.70E+27 -6.11 3800.0/ PLOG/1.00E1 5.01E+28 -6.10 4800.0/ C6H6-1 + H = A1 + H 8.70E+16 -1.34 3500.0 !FRE97 PLOG/1.33E-2 8.70E+16 -1.34 3500.0/ PLOG/2.66E-2 8.70E+16 -1.34 3500.0/ PLOG/1.20E-1 8.70E+16 -1.34 3500.0/ PLOG/1.00E0 2.00E+18 -1.73 4500.0/ PLOG/1.00E1 3.70E+20 -2.35 6800.0/ H+C6H6-1=N-C6H5+H2 6.650E+05 2.53 1.224E+04 !FRE97 H+C6H6-1=I-C6H5+H2 3.330E+05 2.53 9.240E+03 !FRE97 OH+C6H6-1=N-C6H5+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H6-1=I-C6H5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H7 AND C6H8 !----------------------------------------------------------------------------- N-C6H7 = C-C6H7 2.40E+23 -6.94 3200.0 PLOG/1.33E-2 2.40E+23 -6.94 3200.0/ PLOG/2.66E-2 4.10E+24 -7.11 3900.0/ PLOG/1.20E-1 3.60E+27 -7.54 5800.0/ PLOG/1.00E0 1.20E+31 -7.95 8900.0/ PLOG/1.00E1 9.40E+30 -7.30 10800.0/ N-C6H7 = A1 + H 5.90E+20 -3.98 10500.0 PLOG/1.33E-2 5.90E+20 -3.98 10500.0/ PLOG/2.66E-2 8.40E+21 -4.22 11300.0/ PLOG/1.20E-1 8.80E+24 -4.86 13400.0/ PLOG/1.00E0 3.20E+26 -4.99 15500.0/ PLOG/1.00E1 5.30E+25 -4.42 17300.0/ N-C6H7 + H = I-C6H7 + H 4.00E+41 -8.09 19200.0 PLOG/1.33E-2 4.00E+41 -8.09 19200.0/ PLOG/2.66E-2 1.60E+42 -8.18 21800.0/ PLOG/1.20E-1 2.40E+49 -10.72 15100.0/ I-C6H7 + H = C6H8 1.20E+60 -13.86 21000.0 PLOG/1.33E-2 1.20E+60 -13.86 21000.0/ PLOG/2.66E-2 1.40E+55 -12.32 19300.0/ PLOG/1.20E-1 1.80E+39 -7.62 11000.0/ N-C6H7 + H = C6H8 8.70E+69 -17.01 24000.0 PLOG/1.33E-2 8.70E+69 -17.01 24000.0/ PLOG/2.66E-2 6.70E+65 -15.64 23200.0/ PLOG/1.20E-1 5.60E+48 -10.54 14700.0/ H+N-C6H7=C6H6-1+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+I-C6H7=C6H6-1+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+N-C6H7=C6H6-1+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+I-C6H7=C6H6-1+H2O 5.000E+12 0.00 0.000E+00 !FRE97 N-C6H7+O2=>HCO+C4H6+CO 4.160E+10 0.00 2.500E+03 !FRE97 I-C6H7+O2=>CH2CO+CH2CO+C2H3 7.860E+16 -1.80 0.000E+00 !FRE97 H+C6H8=N-C6H7+H2 1.330E+06 2.53 1.224E+04 !FRE97 H+C6H8=I-C6H7+H2 6.650E+05 2.53 9.240E+03 !FRE97 OH+C6H8=N-C6H7+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H8=I-C6H7+H2O 3.100E+06 2.00 4.300E+02 !FRE97 H+C6H9-2=C6H8+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-2=C6H8+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H9-1=C6H8+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-1=C6H8+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H10=C6H9-2+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10=C6H9-2+H2O 1.200E+07 2.00 3.430E+03 !FRE97 H+C6H10=C6H9-1+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10=C6H9-1+H2O 1.200E+07 2.00 3.430E+03 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF BENZENE AND PHENYL !----------------------------------------------------------------------------- A1+H=C-C6H7 3.20E+51 -12.57 1.350E+04 !FRE97 PLOG/1.33E-2 3.20E+51 -12.57 13500.0/ PLOG/2.66E-2 1.70E+52 -12.54 15000.0/ PLOG/1.20E-1 1.40E+51 -11.90 16100.0/ H+A1=A1-+H2 4.000E+12 0.00 7.887E+03 !NIC84 OH+A1=A1-+H2O 1.600E+08 1.42 1.450E+03 !FRE97 H+A1-(+M)=A1(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !----------------------------------------------------------------------------- !FORMATION AND REACTIONS OF A1C2H !----------------------------------------------------------------------------- N-C4H3 + C4H2 = A1C2H-M 1.40E+67 -17.42 23000.0 !FRE97 PLOG/1.33E-2 1.40E+67 -17.42 23000.0/ PLOG/2.66E-2 2.30E+68 -17.65 24400.0/ PLOG/1.20E-1 9.80E+68 -17.58 26500.0/ PLOG/1.00E0 9.60E+70 -17.77 31300.0/ PLOG/1.00E1 1.90E+63 -15.25 30600.0/ C2H+A1=H+A1C2H 5.000E+13 0.00 0.000E+00 !FRE97 A1- + C2H2 = A1C2H2-R1 4.00E+39 -8.94 12000.0 !FRE97 PLOG/1.33E-2 4.00E+39 -8.94 12000.0/ PLOG/2.66E-2 7.70E+40 -9.19 13400.0/ PLOG/1.20E-1 9.90E+41 -9.26 15700.0/ PLOG/1.00E0 7.00E+38 -8.02 16400.0/ PLOG/1.00E1 7.90E+29 -5.15 13700.0/ A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200.0 !FRE97 PLOG/1.33E-2 5.60E+24 -3.38 15200.0/ PLOG/2.66E-2 7.50E+26 -3.96 17100.0/ PLOG/1.20E-1 9.90E+30 -5.07 21100.0/ PLOG/1.00E0 3.30E+33 -5.70 25500.0/ PLOG/1.00E1 2.50E+29 -4.43 26400.0/ A1C2H + H = A1C2H2-R1 4.70E+54 -13.06 16778.0 !FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ A1C2H + H = A1C2H2-R2 4.70E+54 -13.06 16778.0 !FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ H+A1C2H=A1C2H-O+H2 2.500E+14 0.00 1.600E+04 !FRE97 H+A1C2H=A1C2H-M+H2 2.500E+14 0.00 1.600E+04 !FRE97 OH+A1C2H=A1C2H-O+H2O 1.600E+08 1.42 1.450E+03 !FRE97 OH+A1C2H=A1C2H-M+H2O 1.600E+08 1.42 1.450E+03 !FRE97 H+A1C2H-M(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+A1C2H-O(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ !----------------------------------------------------------------------------- ! Benzene / Toluene chemistry !----------------------------------------------------------------------------- ! Breaking of the fuel/unimolecular initiation !----------------------------------------------------------------------------- A1CH3=CH3+A1- 1.500E+13 0.00 7.260E+04 ! Ahmed et al H+A1CH2=A1CH3 1.800E+14 0.00 0.000E+00 !----------------------------------------------------------------------------- !Direct decomposition from Ahmed et al. ! !----------------------------------------------------------------------------- C3H3+C4H612=H+A1CH3 5.500E+12 0.000 3.700E+03 C3H4P+N-C4H5=H+A1CH3 1.160E+12 0.000 3.700E+03 !----------------------------------------------------------------------------- !Bimolecular initiation !----------------------------------------------------------------------------- O2+A1CH3=HO2+A1CH2 2.180E+07 2.50 4.608E+04 !2006OEH/DAV195-208 !----------------------------------------------------------------------------------------- !Inititation, radical H, OH, !----------------------------------------------------------------------------- ! Methastheses with abstraction of benzylic H-atom !----------------------------------------------------------------------------- OH+A1CH3=H2O+A1CH2 2.200E+13 0.00 2.583E+03 ! Ahmed et al. by 2 (ori: 1.100E+13 0.00 2.583E+03) O+A1CH3=OH+A1CH2 6.300E+11 0.00 0.000E+03 ! Battin leclerc citing HO2+A1CH3=H2O2+A1CH2 4.000E+11 0.00 1.400E+03 ! Battin leclerc citing H+A1CH3=H2+A1CH2 1.400E+14 0.00 8.235E+03 ! Ahmed et al. (increased by 2 (ori:7.00E+13 0.00 8.235E+03) CH3+A1CH3=CH4+A1CH2 5.160E+11 0.00 9.500E+03 ! Ahmed et al. A1-+A1CH3=A1+A1CH2 2.100E+12 0.00 4.400E+03 OA1+A1CH3=OHA1+A1CH2 1.040E+10 0.63 1.391E+04 ! OA1CH3-M+A1CH3=OHA1CH3-M+A1CH2 8.470E+10 0.61 1.365E+04 ! A1CH3+A1CH3-M=A1CH2+A1CH3 7.900E+13 0.00 1.200E+04 ! estimated battin leclerc !----------------------------------------------------------------------------- ! Methastheses with abstraction of phenylic H-atom !taken from Battin Leclerc !----------------------------------------------------------------------------- A1CH3+H=A1CH3-M+H2 6.000E08 1.00 16.8E3 A1CH3+O=A1CH3-M+OH 2.000E13 0.00 14.7E3 A1CH3+OH=A1CH3-M+H2O 8.000E07 1.42 1.45E3 A1CH3+HO2=A1CH3-M+H2O2 5.500E12 0.00 28.9E3 A1CH3+CH3=A1CH3-M+CH4 2.000E12 0.00 15.0E3 !------------------------------------------------------------------------------ !Addition of H, O !------------------------------------------------------------------------------ H+A1CH3=CH3+A1 1.200E+13 0.00 5.148E+03 O+A1CH3=H+OA1CH3-M 7.300E+12 0.00 3.418E+03 ! Ahmed et al. A1CH3+OH=OHA1CH3-M+H 1.300E+13 0.00 1.060E+04 ! BAULCH94 !-------------------------------------------------------------------------------- !A1CH2/ benzyl radical reactions !-------------------------------------------------------------------------------- O+A1CH2=H+A1CHO 2.500E+14 0.00 0.000E+00 ! EMDEE 1992 O+A1CH2=CH2O+A1- 8.000E+13 0.00 0.000E+00 ! EMDEE 1992 HO2+A1CH2=H+OH+A1CHO 2.500E+14 0.00 0.000E+00 HO2+A1CH2=OH+CH2O+A1- 8.000E+13 0.00 0.000E+00 A1CH2+A1CH2=TOLA2 2.510E+11 0.40 0.000E+00 OH+A1CH2=A1CH2OH 6.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !Reactions of methyl phenyl radicals !taken from Battin Leclerc !------------------------------------------------------------------------------- !reaction with oxygen A1CH3-M+O2=OA1CH3-M+O 2.600E+13 0.00 6.100E+03 !termination reaction A1CH3-M+H=A1CH3 1.000E+14 0.00 0.000E+00 A1CH3-M+O=OA1CH3-M 1.000E+14 0.00 0.000E+00 A1CH3-M+OH=OHA1CH3-M 1.000E+13 0.00 0.000E+00 A1CH3-M+HO2=OA1CH3-M+OH 5.000E+12 0.00 0.000E+00 A1CH3-M+H=A1CH2+H 1.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !Reactions of cresoxy radicals !------------------------------------------------------------------------------- H+OA1CH3-M=OHA1CH3-M 2.500E+14 0.00 0.000E+00 OA1CH3-M=H+A1+CO 1.510E+11 0.00 4.390E+04 ! Ahmed et al. OA1CH3-M=>C2H2+C4H4+H+CO 3.000E+11 0.00 4.380E+04 OA1CH3-M=>C3H3+C3H4+CO 1.500E+11 0.00 4.380E+04 !------------------------------------------------------------------------------- !Reactions of benzaldehyde and derived radicals !------------------------------------------------------------------------------- O2+A1CHO=HO2+A1CO 1.020E+13 0.00 3.895E+04 OH+A1CHO=H2O+A1CO 1.710E+09 1.18 -4.470E+02 H+A1CHO=H2+A1CO 5.000E+13 0.00 4.928E+03 H+A1CHO=HCO+A1 1.200E+13 0.00 5.148E+03 O+A1CHO=OH+A1CO 9.040E+12 0.00 3.080E+03 A1CHO+A1CH2=A1CO+A1CH3 2.770E+03 2.81 5.773E+03 CH3+A1CHO=CH4+A1CO 2.770E+03 2.81 5.773E+03 A1-+A1CHO=A1+A1CO 7.010E+11 0.00 4.400E+03 A1CO=A1-+CO 3.980E+14 0.00 2.940E+04 A1CHO+OA1CH3-M=A1CO+OHA1CH3-M 1.300E+11 0.00 11.5E3 !------------------------------------------------------------------------------ !Reactions of Cresol and derived radicals !------------------------------------------------------------------------------ OH+OHA1CH3-M=H2O+OA1CH3-M 6.000E+12 0.00 0.000E+00 H+OHA1CH3-M=H2+OA1CH3-M 1.150E+14 0.00 1.240E+04 H+OHA1CH3-M=CH3+OHA1 1.200E+13 0.00 5.148E+03 !------------------------------------------------------------------------------- !Reactions of benzylalchohol and derived radicals following suggested rates by Emmdee !and including global steps to avoid introduction of additional species !------------------------------------------------------------------------------- O2+A1CH2OH=H+HO2+A1CHO 2.000E+14 0.00 4.140E+04 OH+A1CH2OH=H+H2O+A1CHO 8.430E+12 0.00 2.583E+03 H+A1CH2OH=H+H2+A1CHO 8.000E+13 0.00 8.235E+03 H+A1CH2OH=CH2OH+A1 1.200E+13 0.00 5.148E+03 A1CH2+A1CH2OH=H+A1CHO+A1CH3 1.200E+13 0.00 5.148E+03 !sayeed A1-+A1CH2OH=H+A1+A1CHO 1.400E+12 0.00 4.400E+03 !--------------------------------------------------------------------------------- !Benzene Oxidation !--------------------------------------------------------------------------------- OH+A1=H+OHA1 5.000E+13 0.00 1.060E+04 O+A1=H+OA1 1.000E+14 0.00 4.530E+03 ! Next to reactions follow the Baulch suggestion: ! A1+O=>Products 35.54 3.80 940.0 valid for 300-2000K; ! Branching ratio is assumed to be !50:50 A1+O=CYC5H5-+HCO 1.750E+01 3.80 9.400E+02 A1+O=CYC5H6+CO 1.750E+01 3.80 9.400E+02 A1-+O2=O+OA1 8.400E+12 0.00 7.470E+03 OA1=CYC5H5-+CO 3.510E+11 0.00 4.390E+04 H+OA1=CYC5H6+CO 8.000E+12 0.00 0.000E+00 O+OA1=>HCO+C2H2+C2H2+CO 6.000E+12 0.00 0.000E+00 H+OA1(+M)=OHA1(+M) 2.500E+14 0.00 0.000E+00 LOW / 1.000E+94 -21.84 1.388E+04 / TROE / 0.043 3.042E+02 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+OHA1=OA1+H2 1.150E+14 0.00 1.240E+04 O+OHA1=OH+OA1 2.800E+13 0.00 7.352E+03 OH+OHA1=OA1+H2O 1.200E+13 0.00 0.000E+00 H+CYC5H5-(+M)=CYC5H6(+M) 2.000E+14 0.00 0.000E+00 LOW / 4.400E+80 -18.28 1.299E+04 / TROE / 0.068 4.007E+02 4.136E+03 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ O+CYC5H5-=N-C4H5+CO 2.000E+14 0.00 0.000E+00 HO2+CYC5H5-=OH+OCYC5H5 3.000E+13 0.00 0.000E+00 CYC5H5-+OH=OHCYC5H4-+H 4.00E+12 0.00 0.000E+00 H+CYC5H6=CYC5H5-+H2 1.200E+08 1.77 3.000E+03 O+CYC5H6=OH+CYC5H5- 1.800E+13 0.00 3.080E+03 OH+CYC5H6=CYC5H5-+H2O 3.430E+09 1.18 -4.470E+02 OCYC5H5=N-C4H5+CO 2.500E+11 0.00 4.390E+04 H+OCYC5H5=CH2O+C2H2+C2H2 3.000E+14 0.00 0.000E+00 O+OCYC5H5=N-C4H5+CO2 6.000E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !OHCYC5H4- !----------------------------------------------------------------------------- OHCYC5H4-=H+OCYC5H4 2.100E+13 0.00 4.800E+04 H+OHCYC5H4-=CH2O+C2H2+C2H2 3.000E+13 0.00 0.000E+00 O+OHCYC5H4-=N-C4H5+CO2 3.000E+13 0.00 0.000E+00 OCYC5H4=C2H2+C2H2+CO 1.000E+15 0.00 7.800E+04 O+OCYC5H4=C2H2+C2H2+CO2 3.000E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H7CHO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H7CHO = I-C3H7+HCO 1.129E+17 -0.03 7.976E+04 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H5CHO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H5CHO+OH=I-C3H5CO+H2O 2.690E+10 0.76 -3.400E+02 I-C3H5CHO+HO2=I-C3H5CO+H2O2 1.000E+12 0.00 1.192E+04 I-C3H5CHO+CH3=I-C3H5CO+CH4 3.980E+12 0.00 8.700E+03 I-C3H5CHO+O=I-C3H5CO+OH 7.180E+12 0.00 1.389E+03 I-C3H5CHO+O2=I-C3H5CO+HO2 2.000E+13 0.00 4.070E+04 I-C3H5CHO+H=I-C3H5CO+H2 2.600E+12 0.00 2.600E+03 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H5CO FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- I-C3H5CO=C3H5+CO 2.060E+13 0.63 2.655E+04 !----------------------------------------------------------------------------- !REACTIONS OF C3H5-T FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H5-T=C2H2+CH3 2.163E+10 -8.31 4.511E+04 C3H5-T+O2=C3H4+HO2 1.337E+06 1.61 -3.838E+02 C3H5-T+O2=CH3COCH2+O 3.030E+11 0.29 1.099E+01 C3H5-T+O2=CH2O+CH3CO 4.580E+16 -1.39 1.013E+03 C3H5-T+H=C3H4+H2 3.333E+12 0.00 0.000E+00 C3H5-T+CH3=C3H4+CH4 1.000E+11 0.00 0.000E+00 C3H5-T=C3H4+H 3.508E+14 -0.44 4.089E+04 C3H5-T=C3H4P+H 1.075E+15 -0.60 3.849E+04 ! C3H5-T=C3H5 2.000E+13 0.00 47080 ! ISOMERISATION from "86OND/ZIE ZU MOGLICHEN UMLAGERUNGEN ZWISCHEN ISOMEREN C3H5-RADIKALEN T = 298 - 302K" !C3H5-T BILDUNG C3H6+HO2=C3H5-T+H2O2 3.000E+09 0.00 9.930E+03 C3H6+OH=C3H5-T+H2O 1.110E+06 2.00 1.451E+03 C3H6+O=C3H5-T+OH 6.030E+10 0.70 7.632E+03 C3H6+O2=C3H5-T+HO2 1.400E+12 0.00 6.070E+04 C3H6+CH3=C3H5-T+CH4 8.400E-01 3.50 1.166E+04 C3H6+H=C3H5-T+H2 4.050E+05 2.50 9.794E+03 !----------------------------------------------------------------------------- !REACTIONS OF T-C3H6OH FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C3H6OH=CH3COCH3+H 5.000E+13 0.00 2.186E+04 T-C3H6OH+O2=CH3COCH3+HO2 2.230E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO3=CH3CO+O2 4.625E+19 -1.90 3.956E+04 CH3CO3+HO2=CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 H2O2+CH3CO3=HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 CH4+CH3CO3=CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 C2H4+CH3CO3=C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 C2H6+CH3CO3=C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 CH2O+CH3CO3=HCO+CH3CO3H 1.990E+12 0.00 1.167E+04 C3H6+CH3CO3=C3H5+CH3CO3H 3.240E+11 0.00 1.490E+04 CH3CHO+CH3CO3=CH3CO+CH3CO3H 3.010E+12 0.00 1.193E+04 C3H8+CH3CO3=I-C3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 C3H8+CH3CO3=N-C3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 C4H10+CH3CO3=C4H9-1+CH3CO3H 1.700E+13 0.00 2.046E+04 C4H10+CH3CO3=C4H9-2+CH3CO3H 1.120E+13 0.00 1.770E+04 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO3H=CH3CO2+OH 5.010E+14 0.00 4.015E+04 !----------------------------------------------------------------------------- !REACTIONS OF CH3CO2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- CH3CO2+M=CH3+CO2+M 4.400E+15 0.00 1.050E+04 !----------------------------------------------------------------------------- !REACTIONS OF C3H5O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H5O+O2=C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 !----------------------------------------------------------------------------- !WADDINGTON MECHANISMUS !----------------------------------------------------------------------------- I-C4H8OH=I-C4H8+OH 9.646E+13 -0.38 2.850E+04 I-C4H8OH=I-C4H7OH+H 3.709E+14 -0.36 4.079E+04 IO2C4H8OH=I-C4H8OH+O2 1.917E+21 -2.35 3.579E+04 IO2C4H8OH=CH3COCH3+CH2O+OH 1.250E+10 0.00 1.890E+04 !------------------------------------------------------------------------------------ ! BASE CHEMISTRY EXTENSION FOR ALKANE LOW TEMP CHEMISTRY !------------------------------------------------------------------------------------ C2H5O2=C2H5+O2 4.930E+50 -11.50 4.225E+04 C2H5O2=HO2+C2H4 9.122E+31 -6.88 3.390E+04 CH4+C2H5O2=CH3+C2H5O2H 1.120E+13 0.00 2.464E+04 HO2+C2H5O2=O2+C2H5O2H 4.520E+11 0.00 -1.900E+03 CH2O+C2H5O2=HCO+C2H5O2H 5.600E+12 0.00 1.360E+04 CH3OH+C2H5O2=CH2OH+C2H5O2H 6.300E+12 0.00 1.936E+04 C2H4+C2H5O2=C2H3+C2H5O2H 1.130E+13 0.00 3.043E+04 C2H6+C2H5O2=C2H5+C2H5O2H 1.700E+13 0.00 2.046E+04 C3H6+C2H5O2=C3H5+C2H5O2H 3.240E+11 0.00 1.490E+04 C3H8+C2H5O2=N-C3H7+C2H5O2H 1.700E+13 0.00 2.046E+04 C3H8+C2H5O2=I-C3H7+C2H5O2H 2.000E+12 0.00 1.700E+04 C2H5CHO+C2H5O2=C2H5CO+C2H5O2H 2.800E+12 0.00 1.360E+04 C4H8-1+C2H5O2=C4H7P-1+C2H5O2H 1.400E+12 0.00 1.490E+04 C4H8-1+C2H5O2=C4H7S-1+C2H5O2H 1.400E+12 0.00 1.490E+04 C4H8-2+C2H5O2=C4H7S-1+C2H5O2H 3.200E+12 0.00 1.490E+04 C4H10+C2H5O2=C4H9-1+C2H5O2H 1.700E+13 0.00 2.046E+04 C4H10+C2H5O2=C4H9-2+C2H5O2H 1.120E+13 0.00 1.770E+04 C2H5O2H=OH+C2H5O 6.460E+14 0.00 4.300E+04 CH3O2+C2H5=CH3O+C2H5O 1.900E+12 0.00 -1.200E+03 HO2+C2H5=OH+C2H5O 3.200E+13 0.00 0.000E+00 C2H5O+C4H10=C2H5OH+C4H9-1 3.000E+11 0.00 7.000E+03 C2H5O+C4H10=C2H5OH+C4H9-2 6.000E+11 0.00 7.000E+03 C2H5O+C2H5CHO=C2H5OH+C2H5CO 6.026E+11 0.00 3.300E+03 C2H5O2=C2H4O2H 5.640E+47 -11.44 3.732E+04 C2H4O2H=>OH+C2H4O1-2 4.250E+22 -4.18 2.235E+04 C2H4O2H=HO2+C2H4 9.290E+30 -6.10 1.993E+04 C2H4O2H=C2H5+O2 2.150E+37 -8.21 2.802E+04 C2H4O1-2=HCO+CH3 3.400E+13 0.00 5.778E+04 C2H4O1-2=CH3CHO 1.500E+13 0.00 5.266E+04 HO2+C2H4=OH+C2H4O1-2 1.050E+12 0.00 1.420E+04 CH3O2+C2H4=CH3O+C2H4O1-2 2.820E+12 0.00 1.711E+04 CH2CHO+O2=HO2+CH2CO 1.810E+11 0.00 1.840E+03 CH2CHO=CH3CO 1.000E+13 0.00 4.710E+04 N-C3H7O2=HO2+C3H6 2.453E+25 -4.48 3.261E+04 N-C3H7O2=N-C3H7+O2 1.009E+18 -1.16 3.457E+04 HO2+N-C3H7O2=>OH+O2+N-C3H7O 1.000E+11 0.00 0.000E+00 CH3O2+N-C3H7O2=>CH3O+O2+N-C3H7O 1.000E+11 0.00 0.000E+00 CH4+N-C3H7O2=CH3+N-C3H7O2H 1.120E+13 0.00 2.464E+04 HO2+N-C3H7O2=O2+N-C3H7O2H 1.000E+11 0.00 0.000E+00 CH2O+N-C3H7O2=HCO+N-C3H7O2H 5.600E+12 0.00 1.360E+04 CH3OH+N-C3H7O2=CH2OH+N-C3H7O2H 6.300E+12 0.00 1.936E+04 C2H4+N-C3H7O2=C2H3+N-C3H7O2H 1.130E+13 0.00 3.043E+04 C2H6+N-C3H7O2=C2H5+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H6+N-C3H7O2=C3H5+N-C3H7O2H 3.240E+12 0.00 1.490E+04 C3H8+N-C3H7O2=N-C3H7+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C4H8-1+N-C3H7O2=C4H7P-1+N-C3H7O2H 1.400E+12 0.00 1.490E+04 C4H8-1+N-C3H7O2=C4H7S-1+N-C3H7O2H 1.400E+12 0.00 1.490E+04 C4H8-2+N-C3H7O2=C4H7S-1+N-C3H7O2H 3.200E+12 0.00 1.490E+04 C2H5CHO+N-C3H7O2=C2H5CO+N-C3H7O2H 2.000E+11 0.00 9.500E+03 C4H10+N-C3H7O2=C4H9-1+N-C3H7O2H 1.700E+13 0.00 2.046E+04 C4H10+N-C3H7O2=C4H9-2+N-C3H7O2H 1.120E+13 0.00 1.770E+04 CH3CHO+N-C3H7O2=CH3CO+N-C3H7O2H 2.800E+12 0.00 1.360E+04 H2+N-C3H7O2=H+N-C3H7O2H 3.010E+13 0.00 2.603E+04 C2H3CHO+N-C3H7O2=C2H3CO+N-C3H7O2H 2.800E+12 0.00 1.360E+04 N-C3H7O2H=OH+N-C3H7O 1.600E+20 -1.50 4.700E+04 CH3+N-C3H7O2=CH3O+N-C3H7O 1.900E+12 0.00 -1.200E+03 C2H5+N-C3H7O2=C2H5O+N-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7+N-C3H7O2=N-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7+N-C3H7O2=N-C3H7O+N-C3H7O 1.900E+12 0.00 -1.200E+03 HO2+N-C3H7=OH+N-C3H7O 1.900E+12 0.00 -1.200E+03 CH3O2+N-C3H7=CH3O+N-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7O=CH2O+C2H5 1.000E+15 0.00 2.160E+04 N-C3H7O=H+C2H5CHO 2.510E+14 0.00 2.340E+04 CH3O2+CH3OH=CH2OH+CH3O2H 6.300E+12 0.00 1.936E+04 CH3O2+C2H4=CH3O2H+C2H3 1.130E+13 0.00 3.043E+04 CH3O2+C2H6=CH3O2H+C2H5 1.700E+13 0.00 2.046E+04 CH3O2+C3H6=CH3O2H+C3H5 3.240E+11 0.00 1.490E+04 CH3O2+C3H8=CH3O2H+N-C3H7 1.700E+13 0.00 2.046E+04 CH3O2+C3H8=CH3O2H+I-C3H7 2.000E+12 0.00 1.700E+04 CH3O2+CH3CHO=CH3O2H+CH3CO 2.800E+12 0.00 1.360E+04 CH3O2+C4H10=CH3O2H+C4H9-1 1.700E+13 0.00 2.046E+04 CH3O2+C4H10=CH3O2H+C4H9-2 1.120E+13 0.00 1.770E+04 CH3O2+CH4=CH3+CH3O2H 1.120E+13 0.00 2.464E+04 I-C3H7O2=HO2+C3H6 2.627E+36 -7.86 3.662E+04 HO2+I-C3H7O2=>OH+O2+I-C3H7O 1.000E+11 0.00 0.000E+00 CH3O2+I-C3H7O2=>CH3O+O2+I-C3H7O 1.000E+11 0.00 0.000E+00 HO2+I-C3H7O2=O2+I-C3H7O2H 1.000E+11 0.00 0.000E+00 CH2O+I-C3H7O2=HCO+I-C3H7O2H 5.600E+12 0.00 1.360E+04 C2H6+I-C3H7O2=C2H5+I-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H8+I-C3H7O2=N-C3H7+I-C3H7O2H 1.700E+13 0.00 2.046E+04 C3H8+I-C3H7O2=I-C3H7+I-C3H7O2H 2.000E+12 0.00 1.700E+04 C2H5CHO+I-C3H7O2=C2H5CO+I-C3H7O2H 2.000E+11 0.00 9.500E+03 C4H10+I-C3H7O2=C4H9-1+I-C3H7O2H 1.700E+13 0.00 2.046E+04 REV / 1.218E+12 -0.21 9.545E+03 / C4H10+I-C3H7O2=C4H9-2+I-C3H7O2H 1.120E+13 0.00 1.770E+04 CH3CHO+I-C3H7O2=CH3CO+I-C3H7O2H 2.800E+12 0.00 1.360E+04 I-C3H7O2H=OH+I-C3H7O 8.423E+19 -1.44 4.608E+04 CH3+I-C3H7O2=CH3O+I-C3H7O 1.900E+12 0.00 -1.200E+03 C2H5+I-C3H7O2=C2H5O+I-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7+I-C3H7O2=I-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 N-C3H7+I-C3H7O2=N-C3H7O+I-C3H7O 1.900E+12 0.00 -1.200E+03 HO2+I-C3H7=OH+I-C3H7O 1.900E+12 0.00 -1.200E+03 CH3O2+I-C3H7=CH3O+I-C3H7O 1.900E+12 0.00 -1.200E+03 I-C3H7O=H+CH3COCH3 2.000E+14 0.00 2.150E+04 !------------------------------------------------------------------------------ !decomposition reactions for base mechanism 1) !------------------------------------------------------------------------------ OH+C2H3CHO=H2O+C2H3CO 1.500E+13 0.00 0.000E+00 H+C2H3CHO=H2+C2H3CO 3.980E+13 0.00 4.200E+03 O+C2H3CHO=OH+C2H3CO 5.010E+12 0.00 1.790E+03 HO2+C2H3CHO=H2O2+C2H3CO 3.010E+12 0.00 1.192E+04 CH3+C2H3CHO=CH4+C2H3CO 1.740E+12 0.00 8.440E+03 CH3O2+C2H3CHO=CH3O2H+C2H3CO 2.800E+12 0.00 1.360E+04 C2H3CO=C2H3+CO 3.043E+14 -0.46 3.051E+04 O2+C2H5CHO=HO2+C2H5CO 2.000E+13 0.50 4.220E+04 OH+C2H5CHO=H2O+C2H5CO 1.500E+13 0.00 2.000E+03 H+C2H5CHO=H2+C2H5CO 3.980E+13 0.00 4.200E+03 O+C2H5CHO=OH+C2H5CO 5.010E+12 0.00 1.790E+03 HO2+C2H5CHO=H2O2+C2H5CO 1.000E+12 0.00 1.100E+04 CH3+C2H5CHO=CH4+C2H5CO 7.586E+11 0.00 8.000E+03 CH3O+C2H5CHO=CH3OH+C2H5CO 1.000E+12 0.00 3.300E+03 CH3O2+C2H5CHO=CH3O2H+C2H5CO 2.800E+12 0.00 1.360E+04 C2H3+C2H5CHO=C2H4+C2H5CO 1.700E+12 0.00 8.440E+03 C2H5+C2H5CHO=C2H6+C2H5CO 1.000E+12 0.00 8.000E+03 N-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.00 8.440E+03 I-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.00 8.440E+03 C3H5+C2H5CHO=C3H6+C2H5CO 1.700E+12 0.00 8.440E+03 C2H5CO=C2H5+CO 1.000E+11 0.00 1.000E+04 C2H5CHO=HCO+C2H5 7.000E+15 0.00 8.500E+04 CH3COCH2=CH3+CH2CO 2.000E+14 0.00 3.100E+04 CH2CH2CHO=HCO+C2H4 1.000E+14 0.00 2.300E+04 !------------------------------------------------------------------------------ !FROM PRF / MECHANISM part.2 !------------------------------------------------------------------------------ O2+N-C5H11CHO=HO2+N-C5H11CO 2.000E+13 0.50 4.220E+04 OH+N-C5H11CHO=H2O+N-C5H11CO 1.500E+13 0.00 0.000E+00 H+N-C5H11CHO=H2+N-C5H11CO 4.000E+13 0.00 4.200E+03 O+N-C5H11CHO=OH+N-C5H11CO 5.000E+12 0.00 1.790E+03 HO2+N-C5H11CHO=H2O2+N-C5H11CO 2.800E+12 0.00 1.360E+04 CH3+N-C5H11CHO=CH4+N-C5H11CO 1.700E+12 0.00 8.440E+03 CH3O+N-C5H11CHO=CH3OH+N-C5H11CO 1.150E+11 0.00 1.280E+03 CH3O2+N-C5H11CHO=CH3O2H+N-C5H11CO 1.000E+12 0.00 9.500E+03 N-C5H11CO=CO+C5H11-R1 1.000E+11 0.00 9.600E+03 O2+N-C4H9CHO=HO2+N-C4H9CO 2.000E+13 0.50 4.220E+04 OH+N-C4H9CHO=H2O+N-C4H9CO 1.500E+13 0.00 0.000E+00 H+N-C4H9CHO=H2+N-C4H9CO 4.000E+13 0.00 4.200E+03 O+N-C4H9CHO=OH+N-C4H9CO 5.000E+12 0.00 1.790E+03 HO2+N-C4H9CHO=H2O2+N-C4H9CO 2.800E+12 0.00 1.360E+04 CH3+N-C4H9CHO=CH4+N-C4H9CO 1.700E+12 0.00 8.440E+03 CH3O+N-C4H9CHO=CH3OH+N-C4H9CO 1.150E+11 0.00 1.280E+03 CH3O2+N-C4H9CHO=CH3O2H+N-C4H9CO 1.000E+12 0.00 9.500E+03 N-C4H9CO=C4H9-1+CO 1.000E+11 0.00 9.600E+03 O2+N-C3H7CHO=HO2+N-C3H7CO 2.000E+13 0.50 4.220E+04 OH+N-C3H7CHO=H2O+N-C3H7CO 1.500E+13 0.00 0.000E+00 H+N-C3H7CHO=H2+N-C3H7CO 4.000E+13 0.00 4.200E+03 O+N-C3H7CHO=OH+N-C3H7CO 5.000E+12 0.00 1.790E+03 HO2+N-C3H7CHO=H2O2+N-C3H7CO 2.800E+12 0.00 1.360E+04 CH3+N-C3H7CHO=CH4+N-C3H7CO 1.700E+12 0.00 8.440E+03 CH3O+N-C3H7CHO=CH3OH+N-C3H7CO 1.150E+11 0.00 1.280E+03 CH3O2+N-C3H7CHO=CH3O2H+N-C3H7CO 1.000E+12 0.00 9.500E+03 N-C3H7CO=N-C3H7+CO 1.000E+11 0.00 9.600E+03 OH+N-C3H7CHO=H2O+C3H6CHO-1 5.270E+09 0.97 1.586E+03 HO2+N-C3H7CHO=H2O2+C3H6CHO-1 9.030E-01 3.65 7.153E+03 CH3O2+N-C3H7CHO=CH3O2H+C3H6CHO-1 6.030E+12 0.00 1.938E+04 C3H6CHO-1=CH2CHO+C2H4 7.400E+11 0.00 2.197E+04 N-C3H7COC2H4-1=C2H4+N-C3H7CO 5.398E+17 -1.45 2.604E+04 N-C3H7COCH2=CH2CO+N-C3H7 1.226E+18 -1.40 4.345E+04 C2H5COCH2=CH2CO+C2H5 1.570E+13 0.00 3.000E+04 CH2CH2COCH3=CH3CO+C2H4 5.970E+12 0.00 2.073E+04 OH+CH3CHCO=>C2H5+CO2 1.730E+12 0.00 -1.010E+03 H+CH3CHCO=>C2H5+CO 4.400E+12 0.00 1.459E+03 O+CH3CHCO=>CH3CHO+CO 3.200E+12 0.00 -4.370E+02 C3H6COCH3-1=C2H4+CH3COCH2 2.904E+16 -1.21 2.700E+04 N-C4H9COCH2=CH2CO+C4H9-1 8.279E+17 -1.13 4.300E+04 C2H4COC2H5-1=C2H4+C2H5CO 1.548E+17 -1.46 2.784E+04 OH+C2H3COCH3=CH2O+CH3COCH2 1.331E+13 0.00 0.000E+00 N-C3H7CHCO+H =>C4H9-1+CO 3.000E+12 0.00 0.000E+00 N-C3H7CHCO+O =>C4H8-1+CO2 3.000E+12 0.00 0.000E+00 N-C3H7CHCO+OH =>C4H9-1+CO2 3.000E+12 0.00 0.000E+00 OH+C2H5COC2H3=CH2O+C2H5COCH2 1.000E+10 0.00 0.000E+00 HO2+C2H5COC2H3=>OH+CH2CHO+C2H5CO 6.030E+09 0.00 7.949E+03 CH3O2+C2H5COC2H3=>CH3O+CH2CHO+C2H5CO 3.970E+11 0.00 1.705E+04 OH+C2H5COC2H3=H2O+C2H4COC2H3-1 7.550E+09 0.97 1.586E+03 HO2+C2H5COC2H3=H2O2+C2H4COC2H3-1 2.380E+04 2.55 1.649E+04 CH3O2+C2H5COC2H3=CH3O2H+C2H4COC2H3-1 3.010E+12 0.00 1.938E+04 C2H4COC2H3-1=C2H4+C2H3CO 2.016E+15 0.35 2.640E+04 OH+C2H5CHCO=>N-C3H7+CO2 3.730E+12 0.00 -1.010E+03 H+C2H5CHCO=>N-C3H7+CO 4.400E+12 0.00 1.459E+03 O+C2H5CHCO=>C3H6+CO2 3.200E+12 0.00 -4.370E+02 C3H6COC2H5-1=C2H4+C2H5COCH2 1.426E+18 -1.53 2.443E+04 !----------------------------------------------------------------------------- !decomposition for CH3COCH3 !----------------------------------------------------------------------------- O2+CH3COCH3=HO2+CH3COCH2 1.200E+14 0.00 4.600E+04 OH+CH3COCH3=H2O+CH3COCH2 1.054E+10 0.97 1.586E+03 H+CH3COCH3=H2+CH3COCH2 5.628E+07 2.00 7.700E+03 O+CH3COCH3=OH+CH3COCH2 1.130E+14 0.00 7.850E+03 HO2+CH3COCH3=H2O2+CH3COCH2 1.700E+13 0.00 2.046E+04 CH3+CH3COCH3=CH4+CH3COCH2 1.000E+12 0.00 1.150E+04 CH3O+CH3COCH3=CH3OH+CH3COCH2 1.000E+11 0.00 7.000E+03 CH3O2+CH3COCH3=CH3O2H+CH3COCH2 3.010E+12 0.00 1.938E+04 !------------------------------------------------------------------------------- ! C4H10 submechanism !------------------------------------------------------------------------------- C4H10+C3H5=C4H9-1+C3H6 7.940E+11 0.00 2.050E+04 REV/ 1.000E+12 0.00 2.000E+04 / C4H10+C3H5=C4H9-2+C3H6 3.160E+11 0.00 1.640E+04 REV/ 1.000E+12 0.00 2.000E+04 / C4H10+C2H5=C4H9-1+C2H6 1.580E+11 0.00 1.230E+04 REV/ 3.560E+10 0.00 1.292E+04 / C4H10+C2H5=C4H9-2+C2H6 1.000E+11 0.00 1.040E+04 REV/ 7.120E+10 0.00 9.917E+03 / C4H10+C2H3=C4H9-1+C2H4 1.000E+12 0.00 1.800E+04 REV/ 2.570E+12 0.00 2.538E+04 / C4H10+C2H3=C4H9-2+C2H4 8.000E+11 0.00 1.680E+04 REV/ 2.050E+12 0.00 2.418E+04 / C4H9O2-P1+C4H10=C4H10O2-HP1+C4H9-1 1.700E+13 0.00 2.046E+04 REV/ 5.000E+11 0.00 6.500E+03 / C4H9O2-P1+C4H10=C4H10O2-HP1+C4H9-2 1.120E+13 0.00 1.770E+04 REV/ 5.000E+11 0.00 6.500E+03 / C4H9O2-P2+C4H10=C4H10O2-HP2+C4H9-1 1.700E+13 0.00 2.046E+04 REV/ 5.000E+11 0.00 6.500E+03 / C4H9O2-P2+C4H10=C4H10O2-HP2+C4H9-2 1.120E+13 0.00 1.770E+04 REV/ 5.000E+11 0.00 6.500E+03 / !class 10 C4H9O2-P1=C4H9-1+O2 2.849E+20 -1.64 3.593E+04 REV/ 4.520E+12 0.00 0.000E+00 / C4H9O2-P2=C4H9-2+O2 4.329E+22 -2.21 3.816E+04 REV/ 7.540E+12 0.00 0.000E+00 / C4H9O2-P1=C4H9O2-HP1R2 2.000E+11 0.00 2.685E+04 REV/ 5.597E+08 0.33 1.197E+04 / C4H9O2-P1=C4H9O2-HP1R3 2.500E+10 0.00 2.085E+04 REV/ 3.231E+09 -0.13 7.871E+03 / C4H9O2-P1=C4H9O2-HP1R4 4.688E+09 0.00 2.235E+04 REV/ 1.269E+10 -0.52 6.900E+03 / C4H9O2-P2=C4H9O2-HP2R1 3.000E+11 0.00 2.940E+04 REV/ 7.442E+11 -0.51 1.394E+04 / C4H9O2-P2=C4H9O2-HP2R3 2.000E+11 0.00 2.685E+04 REV/ 3.994E+10 -0.19 1.393E+04 / C4H9O2-P2=C4H9O2-HP2R4 3.750E+10 0.00 2.440E+04 REV/ 9.302E+10 -0.51 8.944E+03 / !class 20 C4H9O2-HP1R2=C4H8-1+HO2 8.828E+16 -1.488 1.626E+04 REV/ 1.000E+11 0.000 1.100E+04 / C4H9O2-HP2R1=C4H8-1+HO2 4.851E+20 -2.574 2.118E+04 REV/ 1.000E+11 0.000 1.175E+04 / C4H9O2-HP2R3=C4H8-2+HO2 6.224E+19 -2.513 2.102E+04 REV/ 1.000E+11 0.000 1.175E+04 / !class 19 C4H9O2-HP1R2=C4H8O-E12+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C4H9O2-HP1R3=C4H8O-E13+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / C4H9O2-HP1R4=C4H8O-E14+OH 9.375E+09 0.000 6.000E+03 REV/ 0.000E+00 0.000 0.000E+00 / C4H9O2-HP2R1=C4H8O-E12+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C4H9O2-HP2R3=C4H8O-E23+OH 6.000E+11 0.000 2.200E+04 REV/ 0.000E+00 0.000 0.000E+00 / C4H9O2-HP2R4=C4H8O-E13+OH 7.500E+10 0.000 1.525E+04 REV/ 0.000E+00 0.000 0.000E+00 / !class 22 C4H9O4-HP1P2=C4H9O2-HP1R2+O2 2.586E+24 -2.709 3.986E+04 REV/ 7.540E+12 0.000 0.000E+00 / C4H9O4-HP1P3=C4H9O2-HP1R3+O2 5.601E+22 -2.234 3.796E+04 REV/ 7.540E+12 0.000 0.000E+00 / C4H9O4-HP1P4=C4H9O2-HP1R4+O2 2.569E+20 -1.611 3.568E+04 REV/ 4.520E+12 0.000 0.000E+00 / C4H9O4-HP2P1=C4H9O2-HP2R1+O2 2.821E+20 -1.622 3.570E+04 REV/ 4.520E+12 0.000 0.000E+00 / C4H9O4-HP2P3=C4H9O2-HP2R3+O2 4.516E+22 -2.218 3.788E+04 REV/ 7.540E+12 0.000 0.000E+00 / C4H9O4-HP2P4=C4H9O2-HP2R4+O2 2.821E+20 -1.622 3.570E+04 REV/ 4.520E+12 0.000 0.000E+00 / !class 23 C4H9O4-HP1P2=C4H8O3-A1HP2+OH 2.000E+11 0.000 2.640E+04 REV/ 3.199E+04 1.323 4.893E+04 / C4H9O4-HP1P3=C4H8O3-A1HP3+OH 2.500E+10 0.000 2.140E+04 REV/ 1.435E+03 1.486 4.474E+04 / C4H9O4-HP1P4=C4H8O3-A1HP4+OH 3.125E+09 0.000 1.935E+04 REV/ 1.726E+02 1.494 4.269E+04 / C4H9O4-HP2P1=C4H8O3-A2HP1+OH 1.000E+11 0.000 2.385E+04 REV/ 3.626E+02 1.835 5.005E+04 / C4H9O4-HP2P3=C4H8O3-A2HP3+OH 1.000E+11 0.000 2.385E+04 REV/ 1.739E+03 1.731 4.913E+04 / C4H9O4-HP2P4=C4H8O3-A2HP4+OH 1.250E+10 0.000 1.785E+04 REV/ 1.021E+02 1.843 4.392E+04 / !class 24 C4H8O3-A1HP2=>C2H5CHO+HCO+OH 1.050E+16 0.000 4.160E+04 C4H8O3-A1HP3=>CH3CHO+CH2CHO+OH 1.050E+16 0.000 4.160E+04 C4H8O3-A1HP4=>CH2CH2CHO+CH2O+OH 1.500E+16 0.000 4.200E+04 C4H8O3-A2HP1=>CH2O+C2H5CO+OH 1.500E+16 0.000 4.200E+04 C4H8O3-A2HP3=>CH3CHO+CH3CO+OH 1.050E+16 0.000 4.160E+04 C4H8O3-A2HP4=>CH2O+CH3COCH2+OH 1.500E+16 0.000 4.200E+04 !class 25 C4H8O-E12+OH=>CH2O+C3H5+H2O 5.000E+12 0.000 0.000E+00 C4H8O-E12+H=>CH2O+C3H5+H2 5.000E+12 0.000 0.000E+00 C4H8O-E12+O=>CH2O+C3H5+OH 5.000E+12 0.000 0.000E+00 C4H8O-E12+HO2=>CH2O+C3H5+H2O2 1.000E+13 0.000 1.500E+04 C4H8O-E12+CH3O2=>CH2O+C3H5+CH3O2H 1.000E+13 0.000 1.900E+04 C4H8O-E12+CH3=>CH2O+C3H5+CH4 2.000E+11 0.000 1.000E+04 C4H8O-E13+OH=>CH2O+C3H5+H2O 5.000E+12 0.000 0.000E+00 C4H8O-E13+H=>CH2O+C3H5+H2 5.000E+12 0.000 0.000E+00 C4H8O-E13+O=>CH2O+C3H5+OH 5.000E+12 0.000 0.000E+00 C4H8O-E13+HO2=>CH2O+C3H5+H2O2 1.000E+13 0.000 1.500E+04 C4H8O-E13+CH3O2=>CH2O+C3H5+CH3O2H 1.000E+13 0.000 1.900E+04 C4H8O-E13+CH3=>CH2O+C3H5+CH4 2.000E+11 0.000 1.000E+04 C4H8O-E14+OH=>CH2O+C3H5+H2O 5.000E+12 0.000 0.000E+00 C4H8O-E14+H=>CH2O+C3H5+H2 5.000E+12 0.000 0.000E+00 C4H8O-E14+O=>CH2O+C3H5+OH 5.000E+12 0.000 0.000E+00 C4H8O-E14+HO2=>CH2O+C3H5+H2O2 1.000E+13 0.000 1.500E+04 C4H8O-E14+CH3O2=>CH2O+C3H5+CH3O2H 1.000E+13 0.000 1.900E+04 C4H8O-E14+CH3=>CH2O+C3H5+CH4 2.000E+11 0.000 1.000E+04 C4H8O-E23+OH=>CH2O+C3H5+H2O 5.000E+12 0.000 0.000E+00 C4H8O-E23+H=>CH2O+C3H5+H2 5.000E+12 0.000 0.000E+00 C4H8O-E23+O=>CH2O+C3H5+OH 5.000E+12 0.000 0.000E+00 C4H8O-E23+HO2=>CH2O+C3H5+H2O2 1.000E+13 0.000 1.500E+04 C4H8O-E23+CH3O2=>CH2O+C3H5+CH3O2H 1.000E+13 0.000 1.900E+04 C4H8O-E23+CH3=>CH2O+C3H5+CH4 2.000E+11 0.000 1.000E+04 !OOH C4H9O2-P2+CH2O=>C4H10O2-HP2+HCO 5.600E+12 0.000 1.360E+04 C4H9O2-P2+CH3CHO=>C4H10O2-HP2+CH3CO 2.800E+12 0.000 1.360E+04 C4H9O2-P2+HO2=C4H10O2-HP2+O2 1.750E+10 0.000 -3.275E+03 REV/ 3.861E+13 -0.796 3.362E+04 / C4H9O2-P1+CH2O=C4H10O2-HP1+HCO 5.600E+12 0.000 1.360E+04 REV/ 8.000E+11 0.000 1.000E+04 / C4H9O2-P1+CH3CHO=C4H10O2-HP1+CH3CO 2.800E+12 0.000 1.360E+04 REV/ 1.000E+12 0.000 1.000E+04 / C4H9O2-P1+HO2=C4H10O2-HP1+O2 1.750E+10 0.000 -3.275E+03 REV/ 4.357E+13 -0.813 3.363E+04 / C3H6+C4H9O2-P1=C3H5+C4H10O2-HP1 3.240E+11 0.000 1.490E+04 REV/ 2.000E+10 0.000 1.500E+04 / C3H6+C4H9O2-P2=C3H5+C4H10O2-HP2 3.240E+11 0.000 1.490E+04 REV/ 2.000E+10 0.000 1.500E+04 / C2H4+C4H9O2-P1=C2H3+C4H10O2-HP1 1.130E+13 0.000 3.043E+04 REV/ 3.000E+12 0.000 1.150E+04 / C2H4+C4H9O2-P2=C2H3+C4H10O2-HP2 1.130E+13 0.000 3.043E+04 REV/ 3.000E+12 0.000 1.150E+04 / CH3OH+C4H9O2-P1=CH2OH+C4H10O2-HP1 6.300E+12 0.000 1.936E+04 REV/ 1.000E+09 0.000 1.000E+04 / CH3OH+C4H9O2-P2=CH2OH+C4H10O2-HP2 6.300E+12 0.000 1.936E+04 REV/ 1.000E+09 0.000 1.000E+04 / C2H3CHO+C4H9O2-P1=C2H3CO+C4H10O2-HP1 2.800E+12 0.000 1.360E+04 REV/ 1.000E+12 0.000 1.000E+04 / C2H3CHO+C4H9O2-P2=C2H3CO+C4H10O2-HP2 2.800E+12 0.000 1.360E+04 REV/ 1.000E+12 0.000 1.000E+04 / CH4+C4H9O2-P1=CH3+C4H10O2-HP1 1.120E+13 0.000 2.464E+04 REV/ 7.430E+11 0.000 5.500E+03 / CH4+C4H9O2-P2=CH3+C4H10O2-HP2 1.120E+13 0.000 2.464E+04 REV/ 7.430E+11 0.000 5.500E+03 / H2+C4H9O2-P1=H+C4H10O2-HP1 3.010E+13 0.000 2.603E+04 REV/ 4.800E+13 0.000 7.950E+03 / H2+C4H9O2-P2=H+C4H10O2-HP2 3.010E+13 0.000 2.603E+04 REV/ 4.800E+13 0.000 7.950E+03 / C2H6+C4H9O2-P1=C2H5+C4H10O2-HP1 1.700E+13 0.000 2.046E+04 REV/ 5.000E+11 0.000 6.500E+03 / C2H6+C4H9O2-P2=C2H5+C4H10O2-HP2 1.700E+13 0.000 2.046E+04 REV/ 5.000E+11 0.000 6.500E+03 / C4H9O2-P1+C2H5CHO=C4H10O2-HP1+C2H5CO 2.000E+11 0.000 9.500E+03 REV/ 5.000E+09 0.000 1.000E+04 / C4H9O2-P2+C2H5CHO=C4H10O2-HP2+C2H5CO 2.000E+11 0.000 9.500E+03 REV/ 5.000E+09 0.000 1.000E+04 / !------------------------------------------------------------------------------ !REACTIONS OF I-C4H10 (ISO-BUTANE) FROM CURRAN (IC8_2E) !------------------------------------------------------------------------------ I-C4H10=CH3+I-C3H7 3.640E+87 -20.20 1.304E+05 !class1 I-C4H10=T-C4H9+H 2.510E+98 -23.81 1.453E+05 !class1 I-C4H10=I-C4H9+H 9.850E+95 -23.11 1.476E+05 !class1 I-C4H10+H=T-C4H9+H2 1.260E+14 0.00 7.300E+03 !class2 I-C4H10+H=I-C4H9+H2 1.000E+14 0.00 8.400E+03 !class2 I-C4H10+CH3=T-C4H9+CH4 1.000E+11 0.00 7.900E+03 !class2 I-C4H10+CH3=I-C4H9+CH4 8.200E+12 0.00 1.420E+04 !class2 I-C4H10+OH=T-C4H9+H2O 5.730E+10 0.51 6.300E+01 !class2 I-C4H10+OH=I-C4H9+H2O 2.290E+08 1.53 7.760E+02 !class2 I-C4H10+C2H5=I-C4H9+C2H6 1.510E+12 0.00 1.040E+04 !class2 I-C4H10+C2H5=T-C4H9+C2H6 1.000E+11 0.00 7.900E+03 !class2 I-C4H10+HO2=I-C4H9+H2O2 2.550E+13 0.00 2.046E+04 !class2 I-C4H10+HO2=T-C4H9+H2O2 2.800E+12 0.00 1.600E+04 !class2 I-C4H10+O=T-C4H9+OH 1.100E+13 0.00 3.280E+03 !class2 I-C4H10+O=I-C4H9+OH 3.200E+13 0.00 5.760E+03 !class2 I-C4H10+CH3O=I-C4H9+CH3OH 4.800E+11 0.00 7.000E+03 !class2 I-C4H10+CH3O=T-C4H9+CH3OH 1.900E+10 0.00 2.800E+03 !class2 I-C4H10+O2=I-C4H9+HO2 1.800E+14 0.00 4.600E+04 !class2 I-C4H10+O2=T-C4H9+HO2 2.040E+13 0.00 4.135E+04 !class2 I-C4H10+I-C4H9=T-C4H9+I-C4H10 2.500E+10 0.00 7.900E+03 !class2 I-C4H10+CH3O2=I-C4H9+CH3O2H 2.550E+13 0.00 2.046E+04 !class2 (14 for CH3O2H) I-C4H10+CH3O2=T-C4H9+CH3O2H 2.800E+12 0.00 1.600E+04 !class2 (14 for CH3O2H) I-C4H10+CH3CO3=I-C4H9+CH3CO3H 2.550E+13 0.00 2.046E+04 I-C4H10+CH3CO3=T-C4H9+CH3CO3H 2.800E+12 0.00 1.600E+04 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9 !----------------------------------------------------------------------------- I-C4H9=C3H6+CH3 9.504E+11 0.773 3.070E+04 !YASUNAGA 2011 !class3 REV/ 1.890E+03 2.670 6.850E+03 / !YASUNAGA 2011 I-C4H9=I-C4H8+H 1.000E+09 0.00 1.120E+04 !VALUE TAKEN FROM RANZI Class 3 I-C4H9+O2=I-C4H8+HO2 1.500E-19 0.00 2.000E+03 !class4 I-C4H9+HO2=I-C4H9O+OH 7.000E+12 0.00 -1.000E+03 !class add radical to O CH3O2+I-C4H9=CH3O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !class add radical to O !----------------------------------------------------------------------------- !REACTIONS OF I-C4H9O FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H9O=CH2O+I-C3H7 2.000E+14 0.00 1.750E+04 !class3 I-C4H9O+O2=I-C3H7CHO+HO2 1.930E+11 0.00 1.660E+03 !class like 2 abstract H from alkyl-oxy I-C4H9O=I-C3H7CHO+H 4.000E+14 0.00 2.150E+04 !class3 I-C4H9O+HO2=I-C3H7CHO+H2O2 1.000E+12 0.00 0.000E+00 !class like 2 abstract H from alkyl-oxy I-C4H9O+OH=I-C3H7CHO+H2O 1.810E+13 0.00 0.000E+00 !class like 2 abstract H from alkyl-oxy I-C4H9O+CH3=I-C3H7CHO+CH4 2.400E+13 0.00 0.000E+00 !class like 2 abstract H from alkyl-oxy I-C4H9O+O=I-C3H7CHO+OH 6.000E+12 0.00 0.000E+00 !class like 2 abstract H from alkyl-oxy I-C4H9O+H=I-C3H7CHO+H2 1.990E+13 0.00 0.000E+00 !class like 2 abstract H from alkyl-oxy !----------------------------------------------------------------------------- !REACTIONS OF CC4H8O FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- CC4H8O+OH=>CH2O+C3H5+H2O 5.000E+12 0.00 0.000E+00 !class 2/6 CC4H8O+H=>CH2O+C3H5+H2 3.510E+07 2.00 5.000E+03 !class 2/6 CC4H8O+O=>CH2O+C3H5+OH 1.124E+14 0.00 5.200E+03 !class 2/6 CC4H8O+HO2=>CH2O+C3H5+H2O2 1.000E+13 0.00 1.500E+04 !class 2/6 CC4H8O+CH3O2=>CH2O+C3H5+CH3O2H 1.000E+13 0.00 1.900E+04 !class 2/6 CC4H8O+CH3=>CH2O+C3H5+CH4 2.000E+11 0.00 1.000E+04 !class 2/6 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H8 FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H8=C3H5-T+CH3 3.300E+21 -1.20 9.772E+04 !class1(C3H6=>C2H3+CH3)/DAGAUT_1998, THIS REACCTION HELP TO FIX THE SLOPE OF THE I-C4H8 DECOMPOSITION I-C4H8=I-C4H7+H 3.070E+55 -11.49 1.143E+05 !class1 I-C4H8+H=I-C4H7+H2 3.400E+05 2.50 2.492E+03 !class2 from isobutane /1.000E+14 0.00 8.400E+03 I-C4H8+CH3=I-C4H7+CH4 4.420E+00 3.50 5.675E+03 !class2 from isobutane /8.200E+12 0.00 1.420E+04 I-C4H8+OH=I-C4H7+H2O 5.200E+06 2.00 -2.980E+02 !class2 from isobutane /2.290E+08 1.53 7.760E+02 I-C4H8+C2H5=I-C4H7+C2H6 1.510E+12 0.00 1.040E+04 !from isobutane I-C4H8+HO2=I-C4H7+H2O2 1.928E+04 2.60 1.391E+04 !class2 from isobutane /2.550E+13 0.00 2.046E+04 I-C4H8+O=I-C4H7+OH 1.206E+11 0.70 7.633E+03 !class2 from isobutane /3.200E+13 0.00 5.760E+03 I-C4H8+CH3O=I-C4H7+CH3OH 4.800E+11 0.00 7.000E+03 !from isobutane I-C4H8+O2=I-C4H7+HO2 1.444E+13 0.00 3.853E+04 !class2 !DAGAUT COEFFICIENT from isobutane /1.800E+14 0.00 4.600E+04 I-C4H8+I-C4H9=I-C4H7+I-C4H10 2.500E+10 0.00 7.900E+03 !from isobutane I-C4H8+CH3O2=I-C4H7+CH3O2H 1.928E+04 2.60 1.391E+04 !class2/ (14 CH3O2H refine) from isobutane /2.550E+13 0.00 2.046E+04 I-C4H8+CH3CO3=I-C4H7+CH3CO3H 2.550E+13 0.00 2.046E+04 !from isobutane !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7 FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H7=C3H4+CH3 1.230E+47 -9.74 7.426E+04 !class 1 I-C4H7+O=I-C3H5CHO+H 6.030E+13 0.00 0.000E+00 !class 3 I-C4H7+O2=I-C3H5CHO+OH 2.470E+13 -0.45 2.302E+04 !class 10/3-8 I-C4H7+O2=CH3COCH2+CH2O 7.140E+15 -1.21 2.105E+04 !class 10/12/3-8 (2O nicht O2) I-C4H7+CH3O2=CH3O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !class 11 (für CH3O2) !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7O FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H7O=C3H5-T+CH2O 1.013E+18 -1.45 3.084E+04 !class 1 I-C4H7O=C3H5+CH2O 1.013E+18 -1.45 3.084E+04 !class 1 I-C4H7O+H2=I-C4H7OH+H 9.050E+06 2.00 1.783E+04 !class 2-6 I-C4H7O+CH2O=I-C4H7OH+HCO 1.150E+11 0.00 1.280E+03 !class H add abstraction class2-6 I-C4H7O+O2=I-C3H5CHO+HO2 3.000E+10 0.00 1.649E+03 !class 2/6 H abstraction I-C4H7O+HO2=I-C3H5CHO+H2O2 3.000E+11 0.00 0.000E+00 !class 2/6 H abstraction I-C4H7O+CH3=I-C3H5CHO+CH4 2.400E+13 0.00 0.000E+00 !class 2/6 H abstraction I-C4H7O+O=I-C3H5CHO+OH 6.000E+12 0.00 0.000E+00 !class 2/6 H abstraction I-C4H7O+OH=I-C3H5CHO+H2O 1.810E+13 0.00 0.000E+00 !class 2/6 H abstraction I-C4H7O+H=I-C3H5CHO+H2 1.990E+13 0.00 0.000E+00 !class 2/6 H abstraction I-C4H7O=I-C4H6OH 1.391E+11 0.00 1.560E+04 !class 5 I-C4H7O=I-C3H5CHO+H 5.000E+13 0.00 2.910E+04 !class 1 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7OH FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H7OH=I-C4H7O+H 5.969E+16 -0.56 1.059E+05 !class wie 1 I-C4H7OH=I-C4H7+OH 7.310E+16 -0.41 7.970E+04 !class wie 1 I-C4H7OH=I-C4H6OH+H 4.902E+16 -0.40 8.985E+04 !class wie 1 I-C4H7OH+HO2=I-C4H6OH+H2O2 7.922E+02 2.98 1.230E+04 !class 2/6 !----------------------------------------------------------------------------- !REACTIONS OF I-C4H7CO FROM CURRAN (IC8_2E)remaining reaction !----------------------------------------------------------------------------- I-C4H7CO=I-C4H7+CO 1.109E+17 -1.30 1.223E+04 !class wie 1 I-C4H7CO=C3H5-T+CH2CO 1.814E+16 -0.96 4.726E+04 !class wie 1 I-C4H7CO=C3H5+CH2CO 1.814E+16 -0.96 4.726E+04 !class wie 1 !----------------------------------------------------------------------------- !REACTIONS OF I-C3H7O2 FROM CURRAN (IC8_2E) remaining reaction !----------------------------------------------------------------------------- I-C4H10+I-C3H7O2=I-C4H9+I-C3H7O2H 2.550E+13 0.00 2.046E+04 I-C4H10+I-C3H7O2=T-C4H9+I-C3H7O2H 2.800E+12 0.00 1.600E+04 I-C4H8+I-C3H7O2=I-C3H7O2H+I-C4H7 1.400E+12 0.00 1.490E+04 C4H8-2+I-C3H7O2=C4H7S-1+I-C3H7O2H 3.200E+12 0.00 1.490E+04 C4H8-1+I-C3H7O2=C4H7P-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 C4H8-1+I-C3H7O2=C4H7S-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 C3H6+I-C3H7O2=C3H5+I-C3H7O2H 3.240E+11 0.00 1.490E+04 C2H4+I-C3H7O2=C2H3+I-C3H7O2H 1.130E+13 0.00 3.043E+04 CH3OH+I-C3H7O2=CH2OH+I-C3H7O2H 6.300E+12 0.00 1.936E+04 C2H3CHO+I-C3H7O2=C2H3CO+I-C3H7O2H 2.800E+12 0.00 1.360E+04 CH4+I-C3H7O2=CH3+I-C3H7O2H 1.120E+13 0.00 2.464E+04 H2+I-C3H7O2=H+I-C3H7O2H 3.010E+13 0.00 2.603E+04 I-C3H7O2=I-C3H7+O2 2.803E+17 -0.62 3.604E+04 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9=H+I-C4H8 8.300E+13 0.00 38.15E+03 T-C4H9+O2=I-C4H8+HO2 7.500E-19 0.00 5.020E+03 T-C4H9+HO2=T-C4H9O+OH 7.000E+12 0.00 -1.000E+03 CH3O2+T-C4H9=CH3O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !----------------------------------------------------------------------------- !REACTIONS OF T-C4H9O FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- T-C4H9O=CH3COCH3+CH3 4.865E+14 -0.25 1.524E+04 T-C4H9O+O2=I-C4H8O+HO2 8.100E+11 0.00 4.700E+03 !------------------------------------------------------------------------------- !low temperature classes for I-C4H10, start with I-C4H9 and T-C4H9 !------------------------------------------------------------------------------- !class 10 !------------------------------------------------------------------------------- !isobutane I-C4H9O2=I-C4H9+O2 1.260E+20 -1.61 3.567E+04 !class 10 backward was inside before T-C4H9O2=T-C4H9+O2 4.897E+24 -2.51 3.746E+04 !class 10 backward was inside before !isobutene I-C4H7O2=I-C4H7+O2 1.260E+20 -1.61 3.567E+04 ! from isobutane !------------------------------------------------------------------------------- !class 11 !------------------------------------------------------------------------------- !isobutane I-C4H9O2+CH3=I-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 I-C4H9O2+C2H5=I-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 I-C4H9O2+I-C4H9=I-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 I-C4H9O2+T-C4H9=I-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 I-C4H9O2+C3H5=I-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 I-C4H9O2+I-C4H7=I-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 ! T-C4H9O2+CH3=T-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 T-C4H9O2+C2H5=T-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 T-C4H9O2+I-C4H9=T-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 T-C4H9O2+T-C4H9=T-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 T-C4H9O2+C3H5=T-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 T-C4H9O2+I-C4H7=T-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !isobutene I-C4H7O2+CH3=I-C4H7O+CH3O 7.000E+12 0.00 -1.000E+03 I-C4H7O2+C2H5=I-C4H7O+C2H5O 7.000E+12 0.00 -1.000E+03 I-C4H7O2+C3H5=I-C4H7O+C3H5O 7.000E+12 0.00 -1.000E+03 I-C4H7O2+I-C4H7=I-C4H7O+I-C4H7O 7.000E+12 0.00 -1.000E+03 I-C4H7O2+I-C4H9=I-C4H7O+I-C4H9O 7.000E+12 0.00 -1.000E+03 I-C4H7O2+T-C4H9=I-C4H7O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !------------------------------------------------------------------------------- !class 12 !------------------------------------------------------------------------------- !isobutane I-C4H9O2=I-C4H8O2H-I 7.500E+10 0.00 2.440E+04 !class 12 5 ring 6 I-C4H9O2=I-C4H8O2H-T 1.000E+11 0.00 2.410E+04 !class 12 4 ring 1 T-C4H9O2=T-C4H8O2H-I 9.000E+11 0.00 2.940E+04 !class 12 4 ring 9 !isobutene I-C4H7O2=I-C4H6O2H 7.500E+10 0.00 2.440E+04 !Factor /50 !------------------------------------------------------------------------------- !class 13 !------------------------------------------------------------------------------- !isobutane I-C4H9O2+HO2=I-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 T-C4H9O2+HO2=T-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 I-C4H9O2+CH2O=I-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 T-C4H9O2+CH2O=T-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 !isobutene I-C4H7O2+HO2=I-C4H7O2H+O2 1.750E+10 0.00 -3.275E+03 I-C4H7O2+CH2O=I-C4H7O2H+HCO 1.300E+11 0.00 9.000E+03 !------------------------------------------------------------------------------- !class 14 !------------------------------------------------------------------------------- !isobutane I-C4H9O2+H2O2=I-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 I-C4H9O2+C3H6=I-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 I-C4H9O2+I-C4H8=I-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 I-C4H9O2+C4H8-2=I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 I-C4H9O2+C4H8-1=I-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 I-C4H9O2+C4H8-1=I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 I-C4H9O2+CH3CHO=I-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 I-C4H9O2+C2H3CHO=I-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 I-C4H9O2+C2H4=I-C4H9O2H+C2H3 2.000E+11 0.00 6.000E+03 I-C4H9O2+CH4=I-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 I-C4H9O2+H2=H+I-C4H9O2H 3.010E+13 0.00 2.603E+04 I-C4H9O2+C2H6=I-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 I-C4H9O2+C3H8=I-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 I-C4H9O2+C3H8=I-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 I-C4H9O2+CH3OH=I-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 I-C4H9O2+I-C4H10=I-C4H9+I-C4H9O2H 2.550E+13 0.00 2.046E+04 I-C4H9O2+I-C4H10=T-C4H9+I-C4H9O2H 2.800E+12 0.00 1.600E+04 T-C4H9O2+H2O2=T-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 T-C4H9O2+C3H6=T-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 T-C4H9O2+I-C4H8=T-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 T-C4H9O2+C4H8-2=T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 T-C4H9O2+C4H8-1=T-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 T-C4H9O2+C4H8-1=T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 T-C4H9O2+C2H4=C2H3+T-C4H9O2H 7.000E+11 0.00 1.711E+04 T-C4H9O2+CH4=T-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 T-C4H9O2+H2=H+T-C4H9O2H 3.010E+13 0.00 2.603E+04 T-C4H9O2+C2H6=T-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 T-C4H9O2+C3H8=T-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 T-C4H9O2+C3H8=T-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 T-C4H9O2+CH3OH=T-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 T-C4H9O2+CH3CHO=T-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 T-C4H9O2+C2H3CHO=T-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 T-C4H9O2+I-C4H10=T-C4H9O2H+I-C4H9 2.550E+13 0.00 2.046E+04 T-C4H9O2+I-C4H10=T-C4H9O2H+T-C4H9 2.800E+12 0.00 1.600E+04 !isobutene I-C4H7O2+H2O2=I-C4H7O2H+HO2 2.400E+12 0.00 1.000E+04 I-C4H7O2+H2=I-C4H7O2H+H 3.010E+13 0.00 2.603E+04 I-C4H7O2+CH4=I-C4H7O2H+CH3 1.130E+13 0.00 2.046E+04 I-C4H7O2+C2H4=I-C4H7O2H+C2H3 7.000E+11 0.00 1.711E+04 I-C4H7O2+C2H6=I-C4H7O2H+C2H5 1.700E+13 0.00 2.046E+04 I-C4H7O2+C3H6=I-C4H7O2H+C3H5 3.240E+11 0.00 1.490E+04 I-C4H7O2+C3H8=I-C4H7O2H+I-C3H7 2.000E+12 0.00 1.700E+04 I-C4H7O2+C3H8=I-C4H7O2H+N-C3H7 1.700E+13 0.00 2.046E+04 I-C4H7O2+CH3OH=I-C4H7O2H+CH2OH 6.300E+12 0.00 1.936E+04 I-C4H7O2+CH3CHO=I-C4H7O2H+CH3CO 2.800E+12 0.00 1.360E+04 I-C4H7O2+C2H3CHO=I-C4H7O2H+C2H3CO 2.800E+12 0.00 1.360E+04 I-C4H7O2+C4H8-1=I-C4H7O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 I-C4H7O2+C4H8-1=I-C4H7O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 I-C4H7O2+C4H8-2=I-C4H7O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 I-C4H7O2+I-C4H8=I-C4H7O2H+I-C4H7 1.400E+12 0.00 1.490E+04 I-C4H7O2+I-C4H10=I-C4H7O2H+I-C4H9 2.550E+13 0.00 2.046E+04 !------------------------------------------------------------------------------- !class 15 !------------------------------------------------------------------------------- !isobutane I-C4H9O2+CH3O2=>I-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 T-C4H9O2+CH3O2=>T-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !isobutene I-C4H7O2+CH3O2=>I-C4H7O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !------------------------------------------------------------------------------- !class 16 !------------------------------------------------------------------------------- !isobutane I-C4H9O2+CH3CO3=>I-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 I-C4H9O2+I-C4H9O2=>O2+I-C4H9O+I-C4H9O 1.400E+16 -1.61 1.860E+03 I-C4H9O2+T-C4H9O2=>I-C4H9O+T-C4H9O+O2 1.400E+16 -1.61 1.860E+03 I-C4H9O2+HO2=>I-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 T-C4H9O2+CH3CO3=>T-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 T-C4H9O2+T-C4H9O2=>O2+T-C4H9O+T-C4H9O 1.400E+16 -1.61 1.860E+03 T-C4H9O2+HO2=>T-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 !isobutene I-C4H7O2+CH3CO3=>I-C4H7O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 I-C4H7O2+I-C4H9O2=>I-C4H7O+I-C4H9O+O2 1.400E+16 -1.61 1.860E+03 I-C4H7O2+T-C4H9O2=>I-C4H7O+T-C4H9O+O2 1.400E+16 -1.61 1.860E+03 I-C4H7O2+HO2=>I-C4H7O+OH+O2 1.400E-14 -1.61 1.860E+03 !------------------------------------------------------------------------------- !class 17 !------------------------------------------------------------------------------- !isobutane I-C4H9O2H=I-C4H9O+OH 1.500E+16 0.00 4.250E+04 T-C4H9O2H=T-C4H9O+OH 5.950E+15 0.00 4.254E+04 !isobutene I-C4H7O2H=I-C4H7O+OH 1.500E+16 0.00 4.250E+04 ! I-C4H7+HO2=I-C4H7O+OH 7.000E+12 0.00 -1.000E+03 !------------------------------------------------------------------------------- !class 18 !------------------------------------------------------------------------------- !------------------------------------------------------------------------------- !class 19 Q*OOH !------------------------------------------------------------------------------- !isobutane I-C4H8O2H-T=I-C4H8O+OH 4.000E+11 0.00 2.200E+04 T-C4H8O2H-I=I-C4H8O+OH 4.000E+11 0.00 2.200E+04 I-C4H8O2H-I=CC4H8O+OH 5.000E+10 0.00 1.525E+04 !isobutene I-C4H6O2H=I-C4H6O+OH 2.500E+10 0.00 1.525E+04 !------------------------------------------------------------------------------- !class 20 QOOH ? R*OOH !------------------------------------------------------------------------------- !isobutane I-C4H8O2H-T=I-C4H8+HO2 1.018E+16 -1.15 1.882E+04 T-C4H8O2H-I=I-C4H8+HO2 7.158E+19 -2.12 2.066E+04 !isobutene I-C4H6O2H=>C3H4+CH2-3+HO2 1.018E+16 -1.15 1.882E+04 ! arrh.param. from isobutane =diene+radical+HO2 !------------------------------------------------------------------------------- !class 21 !------------------------------------------------------------------------------- !isobutane I-C4H8O2H-I=>OH+CH2O+C3H6 8.451E+15 -0.68 2.917E+04 !isobutene I-C4H6O2H=>C3H4+CH2O+OH 8.451E+15 -0.68 2.917E+04 !------------------------------------------------------------------------------- !class 22 !------------------------------------------------------------------------------- !isobutane I-C4H8O2H-T+O2=I-C4H9O4-T 2.000E+12 0.00 0.000E+00 !isobutene I-C4H6O2H+O2=I-C4H7O4 2.000E+12 0.00 0.000E+00 !------------------------------------------------------------------------------- !class 23 !------------------------------------------------------------------------------- !isobutane I-C4H9O4-T=I-C4H8O3-T+OH 1.490E+12 0.00 2.670E+04 !4 ring pri !isobutene I-C4H7O4=I-C4H6O3+OH 1.490E+12 0.00 2.670E+04 !5 ring pri !------------------------------------------------------------------------------- !class 24 !------------------------------------------------------------------------------- !isobutane I-C4H8O3-T=>CH3COCH3+HCO+OH 1.000E+16 0.00 4.320E+04 ! CH3COCH2O2H=>CH3CO+CH2O+OH 1.000E+16 0.00 4.320E+04 !isobutene I-C4H6O3=>C2H3CO+CH2O+OH 1.000E+16 0.00 4.320E+04 !------------------------------------------------------------------------------- !class 25 !------------------------------------------------------------------------------- !isobutane OH+I-C4H8O=>H2O+C3H5-T+CH2O 5.000E+12 0.000 0.000E+00 HO2+I-C4H8O=>H2O2+C3H5-T+CH2O 1.000E+13 0.000 1.500E+04 !isobutene OH+I-C4H6O=>H2O+C3H3+CH2O 5.000E+12 0.000 0.000E+00 HO2+I-C4H6O=>H2O2+C3H3+CH2O 1.000E+13 0.000 1.500E+04 !---------------------------------------------------------------------------------- ! N-heptane mechanism begin here !------------------------------------------------------------------------------ ! class01 !------------------------------------------------------------------------------ !Following Values from ElBakali N-C7H16=C2H5+C5H11-R1 5.000E+16 0.0 8.011E+04 N-C7H16=CH3+C6H13-R1 5.000E+16 0.0 8.100E+04 N-C7H16=N-C3H7+C4H9-1 5.000E+16 0.0 8.011E+04 N-C7H16=H+C7H15-R1 2.500E+27 -3.80 9.708E+04 N-C7H16=H+C7H15-R2 2.500E+27 -3.80 9.708E+04 N-C7H16=H+C7H15-R3 2.500E+27 -3.80 9.708E+04 N-C7H16=H+C7H15-R4 2.500E+27 -3.80 9.708E+04 !------------------------------------------------------------------------------ ! class02 !------------------------------------------------------------------------------ C2H3+N-C7H16=C7H15-R1+C2H4 1.002E+12 0.00 1.801E+04 C2H3+N-C7H16=C7H15-R2+C2H4 8.000E+11 0.00 1.681E+04 C2H3+N-C7H16=C7H15-R3+C2H4 8.000E+11 0.00 1.681E+04 C2H3+N-C7H16=C7H15-R4+C2H4 4.000E+11 0.00 1.681E+04 ! C2H5+N-C7H16=C7H15-R1+C2H6 1.002E+11 0.00 1.341E+04 C2H5+N-C7H16=C7H15-R2+C2H6 1.000E+11 0.00 1.041E+04 C2H5+N-C7H16=C7H15-R3+C2H6 1.000E+11 0.00 1.041E+04 C2H5+N-C7H16=C7H15-R4+C2H6 5.000E+10 0.00 1.041E+04 ! CH3+N-C7H16=C7H15-R1+CH4 1.302E+12 0.00 1.161E+04 CH3+N-C7H16=C7H15-R2+CH4 8.000E+11 0.00 9.505E+03 CH3+N-C7H16=C7H15-R3+CH4 8.000E+11 0.00 9.505E+03 CH3+N-C7H16=C7H15-R4+CH4 4.000E+11 0.00 9.505E+03 ! CH3O+N-C7H16=C7H15-R1+CH3OH 3.162E+11 0.00 7.005E+03 CH3O+N-C7H16=C7H15-R2+CH3OH 2.192E+12 0.00 5.002E+03 CH3O+N-C7H16=C7H15-R3+CH3OH 2.192E+12 0.00 5.002E+03 CH3O+N-C7H16=C7H15-R4+CH3OH 1.096E+12 0.00 5.002E+03 ! Annalogy for Ethanol (see Methanol formation) C2H5O+N-C7H16=C7H15-R1+C2H5OH 3.162E+11 0.00 7.005E+03 C2H5O+N-C7H16=C7H15-R2+C2H5OH 2.192E+12 0.00 5.002E+03 C2H5O+N-C7H16=C7H15-R3+C2H5OH 2.192E+12 0.00 5.002E+03 C2H5O+N-C7H16=C7H15-R4+C2H5OH 1.096E+12 0.00 5.002E+03 ! CH3O2+N-C7H16=C7H15-R1+CH3O2H 1.212E+13 0.00 2.044E+04 CH3O2+N-C7H16=C7H15-R2+CH3O2H 8.080E+12 0.00 1.771E+04 CH3O2+N-C7H16=C7H15-R3+CH3O2H 8.080E+12 0.00 1.771E+04 CH3O2+N-C7H16=C7H15-R4+CH3O2H 4.040E+12 0.00 1.771E+04 ! H+N-C7H16=C7H15-R1+H2 3.378E+08 2.00 7.706E+03 H+N-C7H16=C7H15-R2+H2 9.800E+07 2.00 5.002E+03 H+N-C7H16=C7H15-R3+H2 9.800E+07 2.00 5.002E+03 H+N-C7H16=C7H15-R4+H2 4.900E+07 2.00 5.002E+03 ! HO2+N-C7H16=C7H15-R1+H2O2 1.608E+13 0.00 1.965E+04 HO2+N-C7H16=C7H15-R2+H2O2 9.760E+12 0.00 1.701E+04 HO2+N-C7H16=C7H15-R3+H2O2 9.760E+12 0.00 1.701E+04 HO2+N-C7H16=C7H15-R4+H2O2 4.880E+12 0.00 1.701E+04 ! O+N-C7H16=C7H15-R1+OH 2.196E+06 2.40 5.504E+03 O+N-C7H16=C7H15-R2+OH 4.720E+05 2.50 2.201E+03 O+N-C7H16=C7H15-R3+OH 4.720E+05 2.50 2.201E+03 O+N-C7H16=C7H15-R4+OH 2.360E+05 2.50 2.201E+03 ! O2+N-C7H16=C7H15-R1+HO2 2.502E+13 0.00 4.902E+04 O2+N-C7H16=C7H15-R2+HO2 4.000E+13 0.00 4.761E+04 O2+N-C7H16=C7H15-R3+HO2 4.000E+13 0.00 4.761E+04 O2+N-C7H16=C7H15-R4+HO2 2.000E+13 0.00 4.761E+04 ! ! OH+N-C7H16=C7H15-R1+H2O 1.73E07 1.8 974.0 ! 1991COH397-417 ! OH+N-C7H16=C7H15-R2+H2O 3.98E06 2.0 -596.0 ! 1991COH397-417 ! OH+N-C7H16=C7H15-R3+H2O 4.37E06 2.0 -1312.0 ! 1991COH397-417 ! OH+N-C7H16=C7H15-R4+H2O 4.37E06 2.0 -1312.0 ! 1991COH397-417 ! Sivaramakrishnan 2009 OH+N-C7H16=C7H15-R1+H2O 2.730E+07 1.81 8.683E+02 OH+N-C7H16=C7H15-R2+H2O 1.400E+10 0.94 5.047E+02 OH+N-C7H16=C7H15-R3+H2O 1.140E+07 1.81 -1.015E+03 OH+N-C7H16=C7H15-R4+H2O 5.600E+11 0.32 8.465E+02 ! N-C7H16+C7H15O2-P1=C7H15-R1+C7H16O2-HP1 1.212E+13 0.00 2.043E+04 N-C7H16+C7H15O2-P1=C7H15-R2+C7H16O2-HP1 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P1=C7H15-R3+C7H16O2-HP1 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P1=C7H15-R4+C7H16O2-HP1 4.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P2=C7H15-R1+C7H16O2-HP2 1.212E+13 0.00 2.043E+04 N-C7H16+C7H15O2-P2=C7H15-R2+C7H16O2-HP2 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P2=C7H15-R3+C7H16O2-HP2 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P2=C7H15-R4+C7H16O2-HP2 4.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P3=C7H15-R1+C7H16O2-HP3 1.212E+13 0.00 2.043E+04 N-C7H16+C7H15O2-P3=C7H15-R2+C7H16O2-HP3 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P3=C7H15-R3+C7H16O2-HP3 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P3=C7H15-R4+C7H16O2-HP3 4.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P4=C7H15-R1+C7H16O2-HP4 1.212E+13 0.00 2.043E+04 N-C7H16+C7H15O2-P4=C7H15-R2+C7H16O2-HP4 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P4=C7H15-R3+C7H16O2-HP4 8.000E+12 0.00 1.770E+04 N-C7H16+C7H15O2-P4=C7H15-R4+C7H16O2-HP4 4.000E+12 0.00 1.770E+04 !------------------------------------------------------------------------------- ! n-Heptane Reaction class 3 - alkyl radical decomposition !------------------------------------------------------------------------------- C7H15-R1=C2H4+C5H11-R1 2.500E+13 0.00 2.880E+04 ! Alara + Shaw C7H15-R2=C3H6+C4H9-1 1.580E+13 0.00 3.300E+04 ! Alara + Shaw C7H15-R4=C2H5+C5H10-D1 1.000E+13 0.00 2.910E+04 ! Alara + Shaw ! C7H15-R3=N-C3H7+C4H8-1 5.000E+12 0.00 29100.0 ! Suggestion from Alara + Shaw ! C7H15-R3=CH3+C6H12-D1 7.900E+13 0.00 33000.0 ! Suggestion from Alara + Shaw ! For beta scission at the 3rd possition we assume that the suggested branching suggested ! by Allara and Shaw may be not correct. The fact that a faster rate for formation of the ! CH3 and C6H12-D1 is suggested as for N-C3H7+C4H8-1 is questionable. ! We assume that the beta scission as as fast those for C7H15-R2 and the branching ratio ! is 2:1 C7H15-R3=N-C3H7+C4H8-1 1.580E+13 0.00 3.300E+04 C7H15-R3=CH3+C6H12-D1 7.290E+12 0.00 3.300E+04 H+C7H14-D1=C7H15-R1 1.000E+13 0.00 2.900E+03 H+C7H14-D1=C7H15-R2 1.000E+13 0.00 1.200E+03 H+C7H14-D2=C7H15-R2 1.000E+13 0.00 2.900E+03 H+C7H14-D2=C7H15-R3 1.000E+13 0.00 2.900E+03 H+C7H14-D3=C7H15-R3 1.000E+13 0.00 2.900E+03 H+C7H14-D3=C7H15-R4 1.000E+13 0.00 2.900E+03 C6H13-R1=C2H4+C4H9-1 2.500E+13 0.00 2.880E+04 !Allara and Shaw C6H13-R2=C3H6+N-C3H7 1.600E+13 0.00 2.830E+04 !Allara and Shaw C6H13-R3=C2H5+C4H8-1 5.000E+12 0.00 2.910E+04 !Allara and Shaw C6H13-R3=CH3+C5H10-D1 7.900E+13 0.00 3.300E+04 !Allara and Shaw !C5H11 decomposition Allara + Shaw C5H11-R1=C2H4+N-C3H7 5.010E+12 0.00 2.800E+04 C5H11-R1=H+C5H10-D1 1.260E+13 0.00 3.860E+04 C5H11-R2=C2H5+C3H6 5.000E+12 0.00 2.910E+04 C5H11-R2=H+C5H10-D1 2.000E+13 0.00 4.040E+04 C5H11-R2=H+C5H10-D2 5.010E+12 0.00 3.790E+04 C5H11-R3=CH3+C4H8-1 1.540E+14 0.00 3.300E+04 C5H11-R3=H+C5H10-D2 1.000E+13 0.00 3.790E+04 H+C6H12-D1=C6H13-R1 1.000E+13 0.00 2.900E+03 H+C6H12-D1=C6H13-R2 1.000E+13 0.00 1.200E+03 H+C6H12-D2=C6H13-R2 1.000E+13 0.00 2.900E+03 H+C6H12-D2=C6H13-R3 1.000E+13 0.00 2.900E+03 H+C6H12-D3=C6H13-R3 2.000E+13 0.00 2.900E+03 !------------------------------------------------------------------------------- ! n-Heptane reactions class 5 - alkylradical isomerization !------------------------------------------------------------------------------- C7H15-R1=C7H15-R2 5.478E+08 1.62 3.876E+04 REV / 1.743E+07 2.01 4.128E+04 / C7H15-R1=C7H15-R3 1.386E+09 0.98 3.376E+04 REV / 4.410E+07 1.38 3.628E+04 / DUPLICATE C7H15-R1=C7H15-R4 2.541E+09 0.35 1.976E+04 REV / 1.610E+08 0.74 2.228E+04 / C7H15-R1=C7H15-R3 4.280E+11 -1.05 1.176E+04 ! 6S REV / 1.360E+10 -0.66 1.428E+04 / DUPLICATE C7H15-R2=C7H15-R3 9.587E+08 1.39 3.970E+04 REV / 9.587E+08 1.39 3.970E+04 / DUPLICATE C7H15-R2=C7H15-R4 1.76E+09 0.76 3.47E+04 REV / 3.50E+09 0.76 3.47E+04 / !DUPLICATE C7H15-R2=C7H15-R3 3.22E+09 0.13 2.07E+04 REV / 3.22E+09 0.13 2.07E+04 / DUPLICATE C7H15-R3=C7H15-R4 6.040E+08 1.39 3.970E+04 REV / 1.200E+09 1.39 3.970E+04 / C6H13-R1=C6H13-R2 5.478E+08 1.62 3.876E+04 REV / 1.743E+07 2.01 4.128E+04 / DUPLICATE C6H13-R1=C6H13-R3 1.386E+09 0.98 3.376E+04 REV / 4.410E+07 1.38 3.628E+04 / DUPLICATE C6H13-R1=C6H13-R3 2.541E+09 0.35 1.976E+04 REV / 1.610E+08 0.74 2.228E+04 / DUPLICATE C6H13-R1=C6H13-R2 4.28E+11 -1.05 1.176E+04 ! 6S REV / 1.36E+10 -0.66 1.428E+04 / DUPLICATE C6H13-R2=C6H13-R3 9.587E+08 1.39 3.970E+04 REV / 9.587E+08 1.39 3.970E+04 / DUPLICATE C6H13-R2=C6H13-R3 1.76E+09 0.76 3.47E+04 REV / 3.50E+09 0.76 3.47E+04 / DUPLICATE C5H11-R1=C5H11-R2 5.478E+08 1.62 3.876E+04 REV / 1.743E+07 2.01 4.128E+04 / DUPLICATE C5H11-R1=C5H11-R3 1.386E+09 0.98 3.376E+04 REV / 4.410E+07 1.38 3.628E+04 / C5H11-R1=C5H11-R2 2.541E+09 0.35 1.976E+04 REV / 1.610E+08 0.74 2.228E+04 / DUPLICATE C5H11-R2=C5H11-R3 6.040E+08 1.39 3.970E+04 REV / 1.200E+09 1.39 3.970E+04 / ! CLASS 6 H ATOM ABSTRACTION FROM OLEFINS C7H14-D1+H=C7H13+H2 9.800E+07 2.000 5.002E+03 C7H14-D2+H=C7H13+H2 9.800E+07 2.000 5.002E+03 C7H14-D3+H=C7H13+H2 9.800E+07 2.000 5.002E+03 ! C7H14-D1+OH=C7H13+H2O 4.370E+06 2.000 -1.312E+03 C7H14-D2+OH=C7H13+H2O 4.370E+06 2.000 -1.312E+03 C7H14-D3+OH=C7H13+H2O 4.370E+06 2.000 -1.312E+03 ! C7H14-D1+O=C7H13+OH 4.720E+05 2.500 2.201E+03 C7H14-D2+O=C7H13+OH 4.720E+05 2.500 2.201E+03 C7H14-D3+O=C7H13+OH 4.720E+05 2.500 2.201E+03 C7H14-D1+CH3=C7H13+CH4 8.000E+11 0.000 9.506E+03 C7H14-D2+CH3=C7H13+CH4 8.000E+11 0.000 9.506E+03 C7H14-D3+CH3=C7H13+CH4 8.000E+11 0.000 9.506E+03 C7H14-D1+HO2=C7H13+H2O2 9.760E+12 0.000 1.701E+04 C7H14-D2+HO2=C7H13+H2O2 9.760E+12 0.000 1.701E+04 C7H14-D3+HO2=C7H13+H2O2 9.760E+12 0.000 1.701E+04 C7H14-D1+O2=C7H13+HO2 4.000E+13 0.000 4.763E+04 C7H14-D2+O2=C7H13+HO2 4.000E+13 0.000 4.763E+04 C7H14-D3+O2=C7H13+HO2 4.000E+13 0.000 4.763E+04 C7H14-D1+C2H3=C7H13+C2H4 8.000E+11 0.000 1.681E+04 C7H14-D2+C2H3=C7H13+C2H4 8.000E+11 0.000 1.681E+04 C7H14-D3+C2H3=C7H13+C2H4 8.000E+11 0.000 1.681E+04 C7H14-D1+C2H5=C7H13+C2H6 1.000E+11 0.000 1.041E+04 C7H14-D2+C2H5=C7H13+C2H6 1.000E+11 0.000 1.041E+04 C7H14-D3+C2H5=C7H13+C2H6 1.000E+11 0.000 1.041E+04 C7H14-D1+CH3O=C7H13+CH3OH 2.192E+12 0.000 5.002E+03 C7H14-D2+CH3O=C7H13+CH3OH 2.192E+12 0.000 5.002E+03 C7H14-D3+CH3O=C7H13+CH3OH 2.192E+12 0.000 5.002E+03 C7H14-D1+CH3O2=C7H13+CH3O2H 8.080E+12 0.000 1.771E+04 C7H14-D2+CH3O2=C7H13+CH3O2H 8.080E+12 0.000 1.771E+04 C7H14-D3+CH3O2=C7H13+CH3O2H 8.080E+12 0.000 1.771E+04 ! C6H12-D1+H=C6H11+H2 9.800E+07 2.000 5.002E+03 C6H12-D2+H=C6H11+H2 9.800E+07 2.000 5.002E+03 C6H12-D3+H=C6H11+H2 9.800E+07 2.000 5.002E+03 C6H12-D1+OH=C6H11+H2O 9.360E+07 1.610 -3.585E+01 C6H12-D2+OH=C6H11+H2O 9.360E+07 1.610 -3.585E+01 C6H12-D3+OH=C6H11+H2O 9.360E+07 1.610 -3.585E+01 C6H12-D1+O=C6H11+OH 4.720E+05 2.500 2.201E+03 C6H12-D2+O=C6H11+OH 4.720E+05 2.500 2.201E+03 C6H12-D3+O=C6H11+OH 4.720E+05 2.500 2.201E+03 C6H12-D1+CH3=C6H11+CH4 8.000E+11 0.000 9.506E+03 C6H12-D2+CH3=C6H11+CH4 8.000E+11 0.000 9.506E+03 C6H12-D3+CH3=C6H11+CH4 8.000E+11 0.000 9.506E+03 C6H12-D1+HO2=C6H11+H2O2 9.760E+12 0.000 1.701E+04 C6H12-D2+HO2=C6H11+H2O2 9.760E+12 0.000 1.701E+04 C6H12-D3+HO2=C6H11+H2O2 9.760E+12 0.000 1.701E+04 C6H12-D1+O2=C6H11+HO2 4.000E+13 0.000 4.763E+04 C6H12-D2+O2=C6H11+HO2 4.000E+13 0.000 4.763E+04 C6H12-D3+O2=C6H11+HO2 4.000E+13 0.000 4.763E+04 C6H12-D1+C2H3=C6H11+C2H4 8.000E+11 0.000 1.681E+04 C6H12-D2+C2H3=C6H11+C2H4 8.000E+11 0.000 1.681E+04 C6H12-D3+C2H3=C6H11+C2H4 8.000E+11 0.000 1.681E+04 C6H12-D1+C2H5=C6H11+C2H6 1.000E+11 0.000 1.041E+04 C6H12-D2+C2H5=C6H11+C2H6 1.000E+11 0.000 1.041E+04 C6H12-D3+C2H5=C6H11+C2H6 1.000E+11 0.000 1.041E+04 C6H12-D1+CH3O=C6H11+CH3OH 2.192E+12 0.000 5.002E+03 C6H12-D2+CH3O=C6H11+CH3OH 2.192E+12 0.000 5.002E+03 C6H12-D3+CH3O=C6H11+CH3OH 2.192E+12 0.000 5.002E+03 C6H12-D1+CH3O2=C6H11+CH3O2H 8.080E+12 0.000 1.771E+04 C6H12-D2+CH3O2=C6H11+CH3O2H 8.080E+12 0.000 1.771E+04 C6H12-D3+CH3O2=C6H11+CH3O2H 8.080E+12 0.000 1.771E+04 ! C5H10-D1+H=C5H9+H2 9.800E+07 2.000 5.002E+03 C5H10-D2+H=C5H9+H2 9.800E+07 2.000 5.002E+03 C5H10-D1+OH=C5H9+H2O 9.360E+07 1.610 -3.585E+01 C5H10-D2+OH=C5H9+H2O 9.360E+07 1.610 -3.585E+01 C5H10-D1+O=C5H9+OH 4.720E+05 2.500 2.201E+03 C5H10-D2+O=C5H9+OH 4.720E+05 2.500 2.201E+03 C5H10-D1+CH3=C5H9+CH4 8.000E+11 0.000 9.506E+03 C5H10-D2+CH3=C5H9+CH4 8.000E+11 0.000 9.506E+03 C5H10-D1+HO2=C5H9+H2O2 9.760E+12 0.000 1.701E+04 C5H10-D2+HO2=C5H9+H2O2 9.760E+12 0.000 1.701E+04 C5H10-D1+O2=C5H9+HO2 4.000E+13 0.000 4.763E+04 C5H10-D2+O2=C5H9+HO2 4.000E+13 0.000 4.763E+04 C5H10-D1+C2H3=C5H9+C2H4 8.000E+11 0.000 1.681E+04 C5H10-D2+C2H3=C5H9+C2H4 8.000E+11 0.000 1.681E+04 C5H10-D1+C2H5=C5H9+C2H6 1.000E+11 0.000 1.041E+04 C5H10-D2+C2H5=C5H9+C2H6 1.000E+11 0.000 1.041E+04 C5H10-D1+CH3O=C5H9+CH3OH 2.192E+12 0.000 5.002E+03 C5H10-D2+CH3O=C5H9+CH3OH 2.192E+12 0.000 5.002E+03 C5H10-D1+CH3O2=C5H9+CH3O2H 8.080E+12 0.000 1.771E+04 C5H10-D2+CH3O2=C5H9+CH3O2H 8.080E+12 0.000 1.771E+04 !------------------------------------------------------------------------------ ! class07 - the A from El Bakali at 2000K !------------------------------------------------------------------------------ H+C5H10-D1=C2H5+C3H6 3.000E+13 0.00 0.000E+00 H+C5H10-D1=N-C3H7+C2H4 3.000E+13 0.00 0.000E+00 H+C5H10-D2=C3H6+C2H5 3.000E+13 0.00 0.000E+00 H+C5H10-D2=C4H8-1+CH3 3.000E+13 0.00 0.000E+00 DUPLICATE H+C5H10-D2=CH3+C4H8-1 3.000E+13 0.00 0.000E+00 DUPLICATE H+C6H12-D1=C4H9-1+C2H4 3.000E+13 0.00 0.000E+00 H+C6H12-D1=N-C3H7+C3H6 3.000E+13 0.00 0.000E+00 H+C6H12-D2=C2H5+C4H8-1 3.000E+13 0.00 0.000E+00 H+C6H12-D2=C3H6+N-C3H7 3.000E+13 0.00 0.000E+00 H+C6H12-D2=C5H10-D1+CH3 3.000E+13 0.00 0.000E+00 H+C6H12-D3=C4H8-1+C2H5 3.000E+13 0.00 0.000E+00 DUPLICATE H+C6H12-D3=C4H8-1+C2H5 3.000E+13 0.00 0.000E+00 DUPLICATE H+C6H12-D3=CH3+C5H10-D1 3.000E+13 0.00 0.000E+00 DUPLICATE H+C6H12-D3=CH3+C5H10-D1 3.000E+13 0.00 0.000E+00 DUPLICATE H+C7H14-D1=C4H9-1+C3H6 3.000E+13 0.00 0.000E+00 H+C7H14-D1=C5H11-R1+C2H4 3.000E+13 0.00 0.000E+00 H+C7H14-D2=C3H6+C4H9-1 3.000E+13 0.00 0.000E+00 H+C7H14-D2=C6H12-D1+CH3 3.000E+13 0.00 0.000E+00 H+C7H14-D2=N-C3H7+C4H8-1 3.000E+13 0.00 0.000E+00 H+C7H14-D3=C2H5+C5H10-D1 3.000E+13 0.00 0.000E+00 DUPLICATE H+C7H14-D3=C4H8-1+N-C3H7 3.000E+13 0.00 0.000E+00 H+C7H14-D3=C5H10-D1+C2H5 3.000E+13 0.00 0.000E+00 DUPLICATE H+C7H14-D3=CH3+C6H12-D1 3.000E+13 0.00 0.000E+00 O+C5H10-D1=C4H9-1+HCO 1.000E+07 2.40 4.780E+04 O+C5H10-D1=N-C3H7+CH2CHO 1.000E+07 2.40 4.780E+04 O+C6H12-D1=C4H9-1+CH2CHO 1.000E+07 2.40 4.780E+04 O+C6H12-D1=C5H11-R1+HCO 1.000E+07 2.40 4.780E+04 O+C7H14-D1=C5H11-R1+CH2CHO 1.000E+07 2.40 4.780E+04 O+C7H14-D1=C6H13-R1+HCO 1.000E+07 2.40 4.780E+04 OH+C5H10-D1=C2H5+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C5H10-D1=N-C3H7+CH3CHO 3.000E+13 0.00 0.000E+00 OH+C5H10-D2=C2H5+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C5H10-D2=CH3+N-C3H7CHO 3.000E+13 0.00 0.000E+00 OH+C6H12-D1=C4H9-1+CH3CHO 3.000E+13 0.00 0.000E+00 OH+C6H12-D1=N-C3H7+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C6H12-D2=CH3+N-C4H9CHO 3.000E+13 0.00 0.000E+00 OH+C6H12-D2=N-C3H7+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C6H12-D3=C2H5+N-C3H7CHO 3.000E+13 0.00 0.000E+00 DUPLICATE OH+C6H12-D3=C2H5+N-C3H7CHO 3.000E+13 0.00 0.000E+00 DUPLICATE OH+C7H14-D1=C4H9-1+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C7H14-D1=C5H11-R1+CH3CHO 3.000E+13 0.00 0.000E+00 OH+C7H14-D2=C4H9-1+C2H5CHO 3.000E+13 0.00 0.000E+00 OH+C7H14-D2=CH3+N-C5H11CHO 3.000E+13 0.00 0.000E+00 OH+C7H14-D3=C2H5+N-C4H9CHO 3.000E+13 0.00 0.000E+00 OH+C7H14-D3=N-C3H7+N-C3H7CHO 3.000E+13 0.00 0.000E+00 C6H11=C4H6+C2H5 1.000E+13 0.00 3.500E+04 !ALLYLIC C6H11=CH3+C5H8-13 1.000E+13 0.00 3.500E+04 !ALLYLIC C6H11=C3H5+C3H6 1.000E+14 0.00 3.100E+04 !ALKYLIC AFTER ISOMERIZATION C6H11=C2H4+C4H7P-1 1.000E+14 0.00 3.100E+04 !ALKYLIC AFTER ISOMERIZATION C7H13=C4H6+N-C3H7 1.000E+13 0.00 3.500E+04 !ALLYLIC C7H13=C2H5+C5H8-13 1.000E+13 0.00 3.500E+04 !ALLYLIC C7H13=CH3+C6H10-13 1.000E+13 0.00 3.500E+04 !ALLYLIC C7H13=H+C7H12 1.000E+08 0.00 1.224E+04 !ALLYLIC C7H13=C3H5+C4H8-1 1.000E+14 0.00 3.100E+04 !ALKYLIC AFTER ISOMERIZATION C7H13=C4H7P-1+C3H6 1.000E+14 0.00 3.100E+04 !ALKYLIC AFTER ISOMERIZATION C7H13=C5H9+C2H4 1.000E+14 0.00 3.100E+04 !ALKYLIC AFTER ISOMERIZATION !DECOMPOSITION OF SUBPRODUCTS. !C5H8 FROM 1-HEXENE mechanism H+C5H8-13=H2+C5H7-D1D3R5 1.689E+08 2.00 7.700E+03 OH+C5H8-13=H2O+C5H7-D1D3R5 5.250E+08 0.97 1.591E+03 O+C5H8-13=OH+C5H7-D1D3R5 1.980E+06 2.40 5.501E+03 CH3+C5H8-13=CH4+C5H7-D1D3R5 6.510E+11 0.00 1.160E+04 HO2+C5H8-13=H2O2+C5H7-D1D3R5 8.040E+12 0.00 1.940E+04 CH3O+C5H8-13=CH3OH+C5H7-D1D3R5 1.581E+11 0.00 7.001E+03 O2+C5H8-13=HO2+C5H7-D1D3R5 1.251E+13 0.00 4.899E+04 C2H5+C5H8-13=C2H6+C5H7-D1D3R5 5.010E+10 0.00 1.340E+04 C2H3+C5H8-13=C2H4+C5H7-D1D3R5 5.010E+11 0.00 1.800E+04 CH3O2+C5H8-13=CH3O2H+C5H7-D1D3R5 6.060E+12 0.00 2.043E+04 !RATE COEFFICIENT FROM RANZI C5H7-D1D3R5=>C2H3+C3H4 1.000E+13 0.00 3.500E+04 C6H10-13=>C2H3+C4H7P-1 1.000E+16 0.00 7.100E+04 !Csecondary-Ctertiary C7H12=>C2H3+C5H9 1.000E+16 0.00 7.100E+04 !Csecondary-Ctertiary !!diene decomposition C5H8-13=>C2H3+C3H5 1.000E+16 0.00 7.100E+04 !Csecondary-Ctertiary ! Class 9 olefin decomposition C5H10-D1=C3H5+C2H5 2.500E+16 0.00 7.100E+04 C5H10-D2=C4H7P-1+CH3 2.500E+16 0.00 7.100E+04 C6H12-D1=C3H5+N-C3H7 2.500E+16 0.00 7.100E+04 C6H12-D2=C4H7P-1+C2H5 2.500E+16 0.00 7.100E+04 C6H12-D3=C5H9+CH3 5.000E+16 0.00 7.100E+04 C7H14-D1=C3H5+C4H9-1 2.500E+16 0.00 7.100E+04 C7H14-D2=C4H7P-1+N-C3H7 2.500E+16 0.00 7.100E+04 C7H14-D3=C5H9+C2H5 2.500E+16 0.00 7.100E+04 C7H14-D3=C6H11+CH3 2.500E+16 0.00 7.100E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 10 - addition of O2 to alkyl radicals !----------------------------------------------------------------------------- O2+C7H15-R1=C7H15O2-P1 2.000E12 0.00 0.000E+00 O2+C7H15-R2=C7H15O2-P2 2.000E12 0.00 0.000E+00 O2+C7H15-R3=C7H15O2-P3 2.000E12 0.00 0.000E+00 O2+C7H15-R4=C7H15O2-P4 2.000E12 0.00 0.000E+00 !----------------------------------------------------------------------------- ! n-heptane reaction class 11 - R+R"O2 !----------------------------------------------------------------------------- C7H15O2-P1+C7H15-R1=C7H15O-O1+C7H15O-O1 7.000E12 0.00 -9.990E+02 C7H15O2-P1+C7H15-R2=C7H15O-O1+C7H15O-O2 7.000E12 0.00 -9.990E+02 C7H15O2-P1+C7H15-R3=C7H15O-O1+C7H15O-O3 7.000E12 0.00 -9.990E+02 C7H15O2-P1+C7H15-R4=C7H15O-O1+C7H15O-O4 7.000E12 0.00 -9.990E+02 C7H15O2-P2+C7H15-R1=C7H15O-O2+C7H15O-O1 7.000E12 0.00 -9.990E+02 C7H15O2-P2+C7H15-R2=C7H15O-O2+C7H15O-O2 7.000E12 0.00 -9.990E+02 C7H15O2-P2+C7H15-R3=C7H15O-O2+C7H15O-O3 7.000E12 0.00 -9.990E+02 C7H15O2-P2+C7H15-R4=C7H15O-O2+C7H15O-O4 7.000E12 0.00 -9.990E+02 C7H15O2-P3+C7H15-R1=C7H15O-O3+C7H15O-O1 7.000E12 0.00 -9.990E+02 C7H15O2-P3+C7H15-R2=C7H15O-O3+C7H15O-O2 7.000E12 0.00 -9.990E+02 C7H15O2-P3+C7H15-R3=C7H15O-O3+C7H15O-O3 7.000E12 0.00 -9.990E+02 C7H15O2-P3+C7H15-R4=C7H15O-O3+C7H15O-O4 7.000E12 0.00 -9.990E+02 C7H15O2-P4+C7H15-R1=C7H15O-O4+C7H15O-O1 7.000E12 0.00 -9.990E+02 C7H15O2-P4+C7H15-R2=C7H15O-O4+C7H15O-O2 7.000E12 0.00 -9.990E+02 C7H15O2-P4+C7H15-R3=C7H15O-O4+C7H15O-O3 7.000E12 0.00 -9.990E+02 C7H15O2-P4+C7H15-R4=C7H15O-O4+C7H15O-O4 7.000E12 0.00 -9.990E+02 !----------------------------------------------------------------------------- ! n-heptane reaction class 12 - alkyl peroxy radical isomerization !----------------------------------------------------------------------------- ! from mechanism generator C7H15O2-P1=C7H15O2-HP1R2 5.960E12 0.00 2.787E+04 C7H15O2-P1=C7H15O2-HP1R3 4.960E11 0.00 2.213E+04 C7H15O2-P1=C7H15O2-HP1R4 4.120E10 0.00 1.933E+04 C7H15O2-P1=C7H15O2-HP1R5 3.440E09 0.00 2.213E+04 C7H15O2-P2=C7H15O2-HP2R1 8.940E12 0.00 2.967E+04 C7H15O2-P2=C7H15O2-HP2R3 5.960E12 0.00 2.787E+04 C7H15O2-P2=C7H15O2-HP2R4 4.960E11 0.00 2.213E+04 C7H15O2-P2=C7H15O2-HP2R5 4.120E10 0.00 1.933E+04 C7H15O2-P2=C7H15O2-HP2R6 3.440E09 0.00 2.213E+04 C7H15O2-P3=C7H15O2-HP3R1 7.410E11 0.00 2.388E+04 C7H15O2-P3=C7H15O2-HP3R2 5.960E12 0.00 2.787E+04 C7H15O2-P3=C7H15O2-HP3R4 5.960E12 0.00 2.787E+04 C7H15O2-P3=C7H15O2-HP3R5 4.960E11 0.00 2.213E+04 C7H15O2-P3=C7H15O2-HP3R6 4.120E10 0.00 1.933E+04 C7H15O2-P3=C7H15O2-HP3R7 5.160E09 0.00 2.388E+04 C7H15O2-P4=C7H15O2-HP4R1 1.236E11 0.00 2.108E+04 C7H15O2-P4=C7H15O2-HP4R2 9.920E11 0.00 2.213E+04 C7H15O2-P4=C7H15O2-HP4R3 1.192E13 0.00 2.787E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 13 - RO2 + HO2 = RO2H + O2 ! n-heptane reaction class 14 - RO2 + H2O2 = !----------------------------------------------------------------------------- HO2+C7H15O2-P1=O2+C7H16O2-HP1 1.750E10 0.00 -3.272E+03 HO2+C7H15O2-P2=O2+C7H16O2-HP2 1.750E10 0.00 -3.272E+03 HO2+C7H15O2-P3=O2+C7H16O2-HP3 1.750E10 0.00 -3.272E+03 HO2+C7H15O2-P4=O2+C7H16O2-HP4 1.750E10 0.00 -3.272E+03 H2O2+C7H15O2-P1=HO2+C7H16O2-HP1 2.400E12 0.00 9.990E+03 REV / 2.400E12 0.00 9.990E3 / H2O2+C7H15O2-P2=HO2+C7H16O2-HP2 2.400E12 0.00 9.990E+03 REV / 2.400E12 0.00 9.990E3 / H2O2+C7H15O2-P3=HO2+C7H16O2-HP3 2.400E12 0.00 9.990E+03 REV / 2.400E12 0.00 9.990E3 / H2O2+C7H15O2-P4=HO2+C7H16O2-HP4 2.400E12 0.00 9.990E+03 REV / 2.400E12 0.00 9.990E3 / !----------------------------------------------------------------------------- ! n-heptane reaction class 15 - RO2 + CH3O2 = RO + CH3O + O2 !----------------------------------------------------------------------------- CH3O2+C7H15O2-P1=>O2+CH3O+C7H15O-O1 1.400E16 -1.61 1.857E+03 CH3O2+C7H15O2-P2=>O2+CH3O+C7H15O-O2 1.400E16 -1.61 1.857E+03 CH3O2+C7H15O2-P3=>O2+CH3O+C7H15O-O3 1.400E16 -1.61 1.857E+03 CH3O2+C7H15O2-P4=>O2+CH3O+C7H15O-O4 1.400E16 -1.61 1.857E+03 !----------------------------------------------------------------------------- ! n-heptane reaction class 16 !----------------------------------------------------------------------------- ! updated mechanism generator C7H15O2-P1+C7H15O2-P1=O2+C7H15O-O1+C7H15O-O1 1.400E16 -1.61 1.857E+03 C7H15O2-P2+C7H15O2-P1=O2+C7H15O-O2+C7H15O-O1 1.400E16 -1.61 1.857E+03 C7H15O2-P2+C7H15O2-P2=O2+C7H15O-O2+C7H15O-O2 1.400E16 -1.61 1.857E+03 C7H15O2-P3+C7H15O2-P1=O2+C7H15O-O3+C7H15O-O1 1.400E16 -1.61 1.857E+03 C7H15O2-P3+C7H15O2-P2=O2+C7H15O-O3+C7H15O-O2 1.400E16 -1.61 1.857E+03 C7H15O2-P3+C7H15O2-P3=O2+C7H15O-O3+C7H15O-O3 1.400E16 -1.61 1.857E+03 C7H15O2-P4+C7H15O2-P1=O2+C7H15O-O4+C7H15O-O1 1.400E16 -1.61 1.857E+03 C7H15O2-P4+C7H15O2-P2=O2+C7H15O-O4+C7H15O-O2 1.400E16 -1.61 1.857E+03 C7H15O2-P4+C7H15O2-P3=O2+C7H15O-O4+C7H15O-O3 1.400E16 -1.61 1.857E+03 C7H15O2-P4+C7H15O2-P4=O2+C7H15O-O4+C7H15O-O4 1.400E16 -1.61 1.857E+03 !----------------------------------------------------------------------------- ! n-heptane reaction class 17 - RO2H = RO + OH !----------------------------------------------------------------------------- C7H16O2-HP1=OH+C7H15O-O1 1.260E16 0.00 4.246E+04 C7H16O2-HP2=OH+C7H15O-O2 1.260E16 0.00 4.246E+04 C7H16O2-HP3=OH+C7H15O-O3 1.260E16 0.00 4.246E+04 C7H16O2-HP4=OH+C7H15O-O4 1.260E16 0.00 4.246E+04 !------------------------------------------------------------------------------ ! class18 !------------------------------------------------------------------------------ C2H5+N-C4H9CHO=C7H15O-O3 1.000E11 0.00 1.189E+04 C4H9-1+C2H5CHO=C7H15O-O3 1.000E11 0.00 1.189E+04 C5H11-R1+CH3CHO=C7H15O-O2 1.000E11 0.00 1.189E+04 C6H13-R1+CH2O=C7H15O-O1 1.000E11 0.00 1.189E+04 CH3+N-C5H11CHO=C7H15O-O2 1.000E11 0.00 1.189E+04 N-C3H7+N-C3H7CHO=C7H15O-O4 1.000E11 0.00 1.189E+04 DUPLICATE N-C3H7+N-C3H7CHO=C7H15O-O4 1.000E11 0.00 1.189E+04 DUPLICATE !----------------------------------------------------------------------------- ! n-heptane reaction class 19 - Cyclic ether formation QOOH = QO + OH !----------------------------------------------------------------------------- C7H15O2-HP1R2=OH+C7H14O-E12 3.000E11 0.00 2.198E+04 C7H15O2-HP2R1=OH+C7H14O-E12 3.000E11 0.00 2.198E+04 C7H15O2-HP2R3=OH+C7H14O-E23 3.000E11 0.00 2.198E+04 C7H15O2-HP3R2=OH+C7H14O-E23 3.000E11 0.00 2.198E+04 C7H15O2-HP3R4=OH+C7H14O-E34 3.000E11 0.00 2.198E+04 C7H15O2-HP4R3=OH+C7H14O-E34 3.000E11 0.00 2.198E+04 C7H15O2-HP2R4=OH+C7H14O-E24 2.500E10 0.00 1.524E+04 C7H15O2-HP3R1=OH+C7H14O-E13 2.500E10 0.00 1.524E+04 C7H15O2-HP3R5=OH+C7H14O-E35 2.500E10 0.00 1.524E+04 C7H15O2-HP4R2=OH+C7H14O-E24 2.500E10 0.00 1.524E+04 C7H15O2-HP1R3=OH+C7H14O-E13 2.500E10 0.00 1.524E+04 C7H15O2-HP2R5=OH+C7H14O-E25 2.080E09 0.00 6.494E+03 C7H15O2-HP3R6=OH+C7H14O-E25 2.080E09 0.00 6.494E+03 C7H15O2-HP4R1=OH+C7H14O-E14 2.080E09 0.00 6.494E+03 C7H15O2-HP1R4=OH+C7H14O-E14 2.080E09 0.00 6.494E+03 C7H15O2-HP2R6=OH+C7H14O-E26 1.500E08 0.00 1.800E+03 C7H15O2-HP3R7=OH+C7H14O-E15 1.500E08 0.00 1.800E+03 C7H15O2-HP1R5=OH+C7H14O-E15 1.500E08 0.00 1.800E+03 !----------------------------------------------------------------------------- ! n-heptane reaction class 20 - QOOH = QO + OH !----------------------------------------------------------------------------- HO2+C7H14-D1=C7H15O2-HP1R2 1.000E11 0.00 7.605E+03 HO2+C7H14-D1=C7H15O2-HP2R1 1.000E11 0.00 1.101E+04 HO2+C7H14-D2=C7H15O2-HP2R3 1.000E11 0.00 1.101E+04 HO2+C7H14-D2=C7H15O2-HP3R2 1.000E11 0.00 1.101E+04 HO2+C7H14-D3=C7H15O2-HP3R4 1.000E11 0.00 1.101E+04 HO2+C7H14-D3=C7H15O2-HP4R3 1.000E11 0.00 1.101E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 21 - Olefin + carbonyl + OH !----------------------------------------------------------------------------- C7H15O2-HP1R3=OH+CH2O+C6H12-D1 5.000E13 0.00 2.548E+04 C7H15O2-HP2R4=OH+CH3CHO+C5H10-D1 5.000E13 0.00 2.548E+04 C7H15O2-HP3R1=OH+N-C4H9CHO+C2H4 5.000E13 0.00 2.548E+04 C7H15O2-HP3R5=OH+C2H5CHO+C4H8-1 5.000E13 0.00 2.548E+04 C7H15O2-HP4R2=OH+N-C3H7CHO+C3H6 5.000E13 0.00 2.548E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 22 -.Addition of O2 + QOOH !----------------------------------------------------------------------------- O2+C7H15O2-HP1R2=C7H15O4-HP1P2 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP1R3=C7H15O4-HP1P3 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP1R4=C7H15O4-HP1P4 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP1R5=C7H15O4-HP1P5 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP2R1=C7H15O4-HP2P1 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP2R3=C7H15O4-HP2P3 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP2R4=C7H15O4-HP2P4 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP2R5=C7H15O4-HP2P5 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP2R6=C7H15O4-HP2P6 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R1=C7H15O4-HP3P1 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R2=C7H15O4-HP3P2 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R4=C7H15O4-HP3P4 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R5=C7H15O4-HP3P5 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R6=C7H15O4-HP3P6 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP3R7=C7H15O4-HP3P7 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP4R1=C7H15O4-HP4P1 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP4R2=C7H15O4-HP4P2 2.000E12 0.00 0.000E+00 O2+C7H15O2-HP4R3=C7H15O4-HP4P3 2.000E12 0.00 0.000E+00 !----------------------------------------------------------------------------- ! n-heptane reaction class 23 - Isomerization of O2QOOH !----------------------------------------------------------------------------- C7H15O4-HP1P2=OH+C7H14O3-A1HP2 2.980E12 0.00 2.668E+04 C7H15O4-HP1P3=OH+C7H14O3-A1HP3 2.480E11 0.00 2.088E+04 C7H15O4-HP1P4=OH+C7H14O3-A1HP4 2.060E10 0.00 1.808E+04 C7H15O4-HP1P5=OH+C7H14O3-A1HP5 1.720E09 0.00 2.088E+04 C7H15O4-HP2P1=OH+C7H14O3-A2HP1 1.490E12 0.00 2.488E+04 C7H15O4-HP2P3=OH+C7H14O3-A2HP3 1.490E12 0.00 2.488E+04 C7H15O4-HP2P4=OH+C7H14O3-A2HP4 1.240E11 0.00 1.913E+04 C7H15O4-HP2P5=OH+C7H14O3-A2HP5 1.030E10 0.00 1.633E+04 C7H15O4-HP2P6=OH+C7H14O3-A2HP6 8.600E08 0.00 1.913E+04 C7H15O4-HP3P1=OH+C7H14O3-A3HP1 1.240E11 0.00 1.913E+04 C7H15O4-HP3P2=OH+C7H14O3-A3HP2 1.490E12 0.00 2.488E+04 C7H15O4-HP3P4=OH+C7H14O3-A3HP4 1.490E12 0.00 2.488E+04 C7H15O4-HP3P5=OH+C7H14O3-A3HP5 1.240E11 0.00 1.913E+04 C7H15O4-HP3P6=OH+C7H14O3-A3HP6 1.030E10 0.00 1.633E+04 C7H15O4-HP3P7=OH+C7H14O3-A3HP7 8.600E08 0.00 1.913E+04 C7H15O4-HP4P1=OH+C7H14O3-A4HP1 1.030E10 0.00 1.633E+04 C7H15O4-HP4P2=OH+C7H14O3-A4HP2 1.240E11 0.00 1.913E+04 C7H15O4-HP4P3=OH+C7H14O3-A4HP3 1.490E12 0.00 2.488E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 24 - decompostion of ketohydroxoperoxid to form ! oxygenated radical species and OH !----------------------------------------------------------------------------- C7H14O3-A1HP2=>OH+HCO+N-C5H11CHO 1.000E16 0.00 4.320E+04 C7H14O3-A1HP3=>OH+CH2CHO+N-C4H9CHO 1.000E16 0.00 4.320E+04 C7H14O3-A1HP4=>OH+CH2CH2CHO+N-C3H7CHO 1.000E16 0.00 4.320E+04 C7H14O3-A1HP5=>OH+C3H6CHO-1+C2H5CHO 1.000E16 0.00 4.320E+04 C7H14O3-A2HP1=>OH+N-C5H11CO+CH2O 1.000E16 0.00 4.320E+04 C7H14O3-A2HP3=>OH+CH3CO+N-C4H9CHO 1.000E16 0.00 4.320E+04 C7H14O3-A2HP4=>OH+CH3COCH2+N-C3H7CHO 1.000E16 0.00 4.320E+04 C7H14O3-A2HP5=>OH+CH2CH2COCH3+C2H5CHO 1.000E16 0.00 4.320E+04 C7H14O3-A2HP6=>OH+C3H6COCH3-1+CH3CHO 1.000E16 0.00 4.320E+04 C7H14O3-A3HP1=>OH+N-C4H9COCH2+CH2O 1.000E16 0.00 4.320E+04 C7H14O3-A3HP2=>OH+N-C4H9CO+CH3CHO 1.000E16 0.00 4.320E+04 C7H14O3-A3HP4=>OH+C2H5CO+N-C3H7CHO 1.000E16 0.00 4.320E+04 C7H14O3-A3HP5=>OH+C2H5COCH2+C2H5CHO 1.000E16 0.00 4.320E+04 C7H14O3-A3HP6=>OH+C2H4COC2H5-1+CH3CHO 1.000E16 0.00 4.320E+04 C7H14O3-A3HP7=>OH+C3H6COC2H5-1+CH2O 1.000E16 0.00 4.320E+04 C7H14O3-A4HP1=>OH+N-C3H7COC2H4-1+CH2O 1.000E16 0.00 4.320E+04 C7H14O3-A4HP2=>OH+N-C3H7COCH2+CH3CHO 1.000E16 0.00 4.320E+04 C7H14O3-A4HP3=>OH+N-C3H7CO+C2H5CHO 1.000E16 0.00 4.320E+04 !----------------------------------------------------------------------------- ! n-heptane reaction class 25 - Cyclic ether reactions with OH + HO2 !----------------------------------------------------------------------------- ! hcc HO2+C7H14O-E13=>H2O2+C2H3+N-C4H9CHO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E13=>H2O2+C4H9-1+C2H3CHO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E14=>H2O2+C3H5+N-C3H7CHO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E15=>H2O2+C4H7P-1+C2H5CHO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E23=>H2O2+C2H3+N-C4H9CHO 9.990E03 2.55 1.549E+04 HO2+C7H14O-E23=>H2O2+C4H9-1+C2H3CHO 9.990E03 2.55 1.549E+04 HO2+C7H14O-E24=>H2O2+C3H5+N-C3H7CHO 9.990E03 2.55 1.549E+04 HO2+C7H14O-E24=>H2O2+N-C3H7+C2H5CHCO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E25=>H2O2+C4H7P-1+C2H5CHO 9.990E03 2.55 1.549E+04 HO2+C7H14O-E25=>H2O2+C5H9+CH3CHO 1.480E04 2.60 1.390E+04 HO2+C7H14O-E26=>H2O2+C5H9+CH3CHO 1.998E04 2.55 1.549E+04 DUPLICATE HO2+C7H14O-E26=>H2O2+C5H9+CH3CHO 2.960E04 2.60 1.390E+04 DUPLICATE HO2+C7H14O-E34=>H2O2+N-C3H7+C2H5CHCO 1.480E04 2.60 1.390E+04 DUPLICATE OH+C7H14O-E13=>H2O+C2H3+N-C4H9CHO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E13=>H2O+C4H9-1+C2H3CHO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E14=>H2O+C3H5+N-C3H7CHO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E14=>H2O+C6H11+CH2O 4.680E07 1.61 -3.585E+01 OH+C7H14O-E15=>H2O+C4H7P-1+C2H5CHO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E15=>H2O+C6H11+CH2O 4.680E07 1.61 -3.585E+01 OH+C7H14O-E23=>H2O+C4H9-1+C2H3CHO 1.149E08 1.53 7.744E+02 OH+C7H14O-E24=>H2O+C3H5+N-C3H7CHO 1.149E08 1.53 7.744E+02 OH+C7H14O-E24=>H2O+N-C3H7+C2H5CHCO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E25=>H2O+C4H7P-1+C2H5CHO 1.149E08 1.53 7.744E+02 OH+C7H14O-E25=>H2O+C5H9+CH3CHO 4.680E07 1.61 -3.585E+01 OH+C7H14O-E26=>H2O+C5H9+CH3CHO 2.298E08 1.53 7.744E+02 DUPLICATE OH+C7H14O-E26=>H2O+C5H9+CH3CHO 9.630E07 1.61 -3.585E+01 DUPLICATE OH+C7H14O-E34=>H2O+N-C3H7+C2H5CHCO 4.680E07 1.61 -3.585E+01 DUPLICATE ! hco HO2+C7H14O-E12=>H2O2+C4H9-1+C2H3CHO 6.000E04 2.60 1.390E+04 HO2+C7H14O-E12=>H2O2+C5H11-R1+CH2CO 1.080E04 2.55 1.053E+04 HO2+C7H14O-E13=>H2O2+HCO+C6H12-D1 6.000E04 2.60 1.390E+04 HO2+C7H14O-E13=>H2O2+N-C4H9CO+C2H4 1.080E04 2.55 1.053E+04 HO2+C7H14O-E14=>H2O2+CH2CHO+C5H10-D1 6.000E04 2.60 1.390E+04 HO2+C7H14O-E14=>H2O2+N-C3H7COCH2+C2H4 1.080E04 2.55 1.053E+04 HO2+C7H14O-E15=>H2O2+C2H4COC2H5-1+C2H4 1.080E04 2.55 1.053E+04 HO2+C7H14O-E15=>H2O2+CH2CH2CHO+C4H8-1 6.000E04 2.60 1.390E+04 HO2+C7H14O-E23=>H2O2+C4H9-1+CH3CHCO 1.080E04 2.55 1.053E+04 HO2+C7H14O-E23=>H2O2+N-C3H7+C2H3COCH3 1.080E04 2.55 1.053E+04 HO2+C7H14O-E24=>H2O2+CH3CO+C5H10-D1 1.080E04 2.55 1.053E+04 HO2+C7H14O-E24=>H2O2+N-C3H7CO+C3H6 1.080E04 2.55 1.053E+04 HO2+C7H14O-E25=>H2O2+C2H5COCH2+C3H6 1.080E04 2.55 1.053E+04 HO2+C7H14O-E25=>H2O2+CH3COCH2+C4H8-1 1.080E04 2.55 1.053E+04 HO2+C7H14O-E26=>H2O2+CH2CH2COCH3+C3H6 2.160E04 2.55 1.053E+04 HO2+C7H14O-E34=>H2O2+C2H5+C2H5COC2H3 1.080E04 2.55 1.053E+04 HO2+C7H14O-E34=>H2O2+C2H5+N-C3H7CHCO 1.080E04 2.55 1.053E+04 HO2+C7H14O-E34=>H2O2+N-C3H7+C2H5CHCO 1.080E04 2.55 1.053E+04 DUPLICATE HO2+C7H14O-E35=>H2O2+C2H5CO+C4H8-1 2.160E04 2.55 1.053E+04 OH+C7H14O-E12=>H2O+C4H9-1+C2H3CHO 1.900E08 1.61 -3.585E+01 OH+C7H14O-E12=>H2O+C5H11-R1+CH2CO 8.840E09 1.00 -1.482E+02 OH+C7H14O-E13=>H2O+HCO+C6H12-D1 1.900E08 1.61 -3.585E+01 OH+C7H14O-E13=>H2O+N-C4H9CO+C2H4 8.840E09 1.00 -1.482E+02 OH+C7H14O-E14=>H2O+CH2CHO+C5H10-D1 1.900E08 1.61 -3.585E+01 OH+C7H14O-E14=>H2O+N-C3H7COCH2+C2H4 8.840E09 1.00 -1.482E+02 OH+C7H14O-E15=>H2O+C2H4COC2H5-1+C2H4 8.840E09 1.00 -1.482E+02 OH+C7H14O-E15=>H2O+CH2CH2CHO+C4H8-1 1.900E08 1.61 -3.585E+01 OH+C7H14O-E23=>H2O+C4H9-1+CH3CHCO 8.840E09 1.00 -1.482E+02 OH+C7H14O-E23=>H2O+N-C3H7+C2H3COCH3 8.840E09 1.00 -1.482E+02 OH+C7H14O-E24=>H2O+CH3CO+C5H10-D1 8.840E09 1.00 -1.482E+02 OH+C7H14O-E24=>H2O+N-C3H7CO+C3H6 8.840E09 1.00 -1.482E+02 OH+C7H14O-E25=>H2O+C2H5COCH2+C3H6 8.840E09 1.00 -1.482E+02 OH+C7H14O-E25=>H2O+CH3COCH2+C4H8-1 8.840E09 1.00 -1.482E+02 OH+C7H14O-E26=>H2O+CH2CH2COCH3+C3H6 1.768E10 1.00 -1.482E+02 OH+C7H14O-E34=>H2O+C2H5+C2H5COC2H3 8.840E09 1.00 -1.482E+02 OH+C7H14O-E34=>H2O+C2H5+N-C3H7CHCO 8.840E09 1.00 -1.482E+02 OH+C7H14O-E34=>H2O+N-C3H7+C2H5CHCO 8.840E09 1.00 -1.482E+02 DUPLICATE OH+C7H14O-E35=>H2O+C2H5CO+C4H8-1 1.768E10 1.00 -1.482E+02 END