!This mechanism is supplementary material to the work of !On the implications of nitromethane - NOx chemistry interactions for combustion processes !Krishna Prasad Shrestha, Lars Seidel, Thomas Zeuch, Gladys Moréac, Philippe Dagaut, and Fabian Mauss !Fuel 289 (2021) 119861, https://doi.org/10.1016/j.fuel.2020.119861 !Corresponding author: Krishna Prasad Shrestha (shrestha@b-tu.de / sthakrish@gmail.com) !--------------------------------------------------------------------------------- ! The detailed mechanism used in this work is compiled using the mechanisms below !--------------------------------------------------------------------------------- ! Detailed n-Heptane mechanism from !------------------------------------------------------------------------------------------------ ! “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) ! n-Heptane: N-C7H16 !------------------- ! Detailed nitromethane mechanism from ! “Insights into nitromethane combustion from detailed kinetic modeling – Pyrolysis experiments in jet-stirred and flow reactors“ ! K. P. Shrestha, N. Vin, O. Herbinet, L. Seidel, F. Battin-Leclerc, T. Zeuch, F. Mauss ! Fuel Volume 261, 1 February 2020, 116349 ! https://doi.org/10.1016/j.fuel.2019.116349 ! https://www.sciencedirect.com/science/article/pii/S001623611931703X ! Nitromethane: CH3NO2 !----------------------------------------------------------------------- ! Mechanism also conisers NH3 as fuel and mechanism comes from previous work ! “Detailed Kinetic Mechanism for the Oxidation of Ammonia Including the Formation and Reduction of Nitrogen Oxides” ! Energy Fuels 2018, 32, 10202−10217; https://doi.org/10.1021/acs.energyfuels.8b01056 ! K. P. Shrestha, L. Seidel, T. Zeuch, F. Mauss ! ELEMENTS C H O N AR HE 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 ! CH3ONO2 !N2O3 !N2O4 !Nitrogen Species CH3OCH2 CH3OCH2O CH3OCH2O2 CH3OCH2O2H CH3OCHO C2 OH* HE N NO N2O NO2 NH NH2 NH3 HNO HONO H2NO NNH N2H2 N2H3 N2H4 H2NN HNOH NH2OH HNO2 HONO2 NO3 HNO3 CN HCN HCNO NCN HNC HNCN H2CN C2N2 HOCN HNCO NCO HON CH3NO CH2NO2 CH3NO2 CH3ONO CH2NO !Added species in 2018-12-28 CH2CN CH3CN CH3NH2 CH3NH CH2NH2 CH2NH HCNH 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 ! !-------------------------------------------------------------------------------! !*******************************************************************************! !--------------------NOx Mechanism STARTS FROM HERE-----------------------------! !*******************************************************************************! ! PLOG reactions were introduced in present scheme based on rates given in ! ! the supplement of Lamoureux et al. 2016 but not used in there scheme ! !-----------------------N/N2 REACTIONS------------------------------------------! !-------------------------------------------------------------------------------! N2+M=N+N+M 1.890E+18 -0.85 2.250E+05 ! Lamoureux 2016 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ ! N+O+M=NO+M 7.600E+14 -0.10 -1.770E+03 ! Lamoureux 2016 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ ! N+NO2=N2O+O 1.800E+12 0.00 0.000E+00 ! Lamoureux 2016 N+O2=NO+O 5.841E+09 1.01 6.202E+03 ! Baulch 2005 A/6.400E+09 error (+/-0.2-0.5) 280-1500 K also used by Lamoureux 2016/Vandooren 1994 N+OH=NO+H 1.084E+14 -0.20 0.000E+00 ! Baulch 2005 A/1.084E+14 error (+/-0.1-0.4) 100-2500 K N+NO=N2+O 3.200E+13 0.00 0.000E+00 ! Baulch 2005 A/2.100E+13 error (+/-0.3) 210-3700 K also used by Tian 2009/KLIMIC2011 !------------------------------------------------------------------------------! !---------------NH REACTIONS---------------------------------------------------! !------------------------------------------------------------------------------! NH+H=N+H2 2.011E+13 0.00 0.000E+00 ! Baulch 2005 A/(3.011E+13) error (+/-0.3)/1500-2500K also used by Klaus 1997/Vandooren 1994 NH+O=NO+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 error (+/-0.3) NH+O=N+OH 3.000E+12 0.00 0.000E+00 ! Duynslaegher 2012 A/7.000E+12) NH+OH=HNO+H 4.000E+13 0.00 0.000E+00 ! Klaus 1997 also used by Duynslaegher 2012 /Dayma&Daguat 2006(A/2.000E+13) NH+OH=NO+H2 2.400E+13 0.00 0.000E+00 ! Klaus 1997 NH+OH=N+H2O 2.000E+09 1.20 5.978E+00 ! Klaus 1997 also used by Duynslaegher 2012 NH+O2=HNO+O 4.600E+05 2.00 6.500E+03 ! KLIMIC2011 cited Skreiberg 2004 NH+O2=NO+OH 1.300E+06 1.50 1.000E+02 ! KLIMIC2011 cited Skreiberg 2004 NH+NH=N2+H+H 2.500E+13 0.00 0.000E+00 ! Allen 1997 cited Mertens et al.; Int. J. Chem. Kinet. 21:1049 (1989); A/5.100E+13 NH+N=N2+H 3.000E+13 0.00 0.000E+00 ! KLIMIC2011 cited Skreiberg 2004 NH+NO=N2O+H 2.900E+14 -0.40 0.000E+00 ! Glarborg 1998; Combust. Flame 115 (1998) 1–27 NH+NO=N2+OH 2.690E+12 -0.072 -5.130E+02 ! KLIMIC2011 also used by Lamoureux 2016 NH+NO2=N2O+OH 4.100E+12 0.00 0.000E+00 ! KLIMIC2011 NH+NO2=HNO+NO 5.900E+12 0.00 0.000E+00 ! KLIMIC2011 NH+HONO=NH2+NO2 1.000E+13 0.00 0.000E+00 ! KLIMIC2011 NH+N2O=N2+HNO 2.000E+12 0.00 6.000E+03 ! Duynslaegher 2012 !------------------------------------------------------------------------------! !----------------------NH2 REACTIONS-------------------------------------------! !------------------------------------------------------------------------------! NH2+H=NH+H2 7.300E+13 0.00 5.000E+03 ! Baulch 2005!A/8.300E+13, error (+/-0.2) 1100-3000 NH2+O=HNO+H 4.500E+13 0.00 0.000E+00 ! Klaus 1997 A/7.500E+13, error (+/-0.3) NH2+O=NH+OH 7.000E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-0.3)also used by KLIMIC2011/Zhang 2011/Lamoureux 2016 DUPLICATE ! NH2+O=NH+OH 8.600E-01 4.00 1.673E+03 ! DUPLICATE ! NH2+O=NO+H2 5.000E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-1.0) NH2+OH=NH+H2O 2.000E+08 1.50 -4.567E+02 ! Klaus 1997 error (+/-1.0) NH2+HO2=H2NO+OH 5.000E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by KLIMIC2011 NH2+HO2=NH3+O2 9.200E+05 1.94 -1.152E+03 ! Skreiberg 2004 also used by KLIMIC2011 NH2+O2=H2NO+O 2.500E+11 0.50 2.958E+04 ! Skreiberg 2004 also used by KLIMIC2011/Zhang 2011 NH2+O2=HNO+OH 6.200E+07 1.20 3.510E+04 ! Skreiberg 2004 also used by Zhang 2011 /Lamoureux 2016 NH2+NH2=NH3+NH 5.636E+00 3.53 5.526E+02 ! KLIMIC2009 300-2500 K NH2+NH=NH3+N 9.574E+03 2.46 1.073E+02 ! KLIMIC2009 200-2500 K NH2+N=N2+H+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 also used by KLIMIC2011/Mathieu 2015/Duynslaegher 2012 NH2+NO=N2+H2O 2.800E+20 -2.70 1.258E+03 ! Miller and Glarborg 1999; IJCK 31: 757–765 also used by Zhang 2011 /Tian 2009/Duynslaegher 2012/Lamoureux 2016 NH2+NO=NNH+OH 3.800E+10 0.425 -8.140E+02 ! Miller and Glarborg 1999; IJCK 31: 757–765 also used by Zhang 2011 /Duynslaegher 2012/Lamoureux 2016 NH2+NO=N2O+H2 1.000E+13 0.00 3.370E+04 ! Duynslaegher 2012 NH2+NO2=N2O+H2O 1.600E+16 -1.40 2.680E+02 ! Park and Lin 1997; J. Phys. Chem. A 1997, 101, 2643-2647 NH2+NO2=H2NO+NO 6.500E+16 -1.40 2.680E+02 ! Park and Lin 1997; J. Phys. Chem. A 1997, 101, 2643-2647 NH2+HNO=NH3+NO 3.600E+06 1.60 -1.250E+03 ! Mebel 1996; J. Phys. Chem. 1996, 100, 7517-7525 751 NH2+HONO=NH3+NO2 7.110E+01 3.00 -4.941E+03 ! Mebel 1996; J. Phys. Chem. 1996, 100, 7517-7525 751 NH+NH=NH2+N 5.700E-01 3.88 3.420E+02 ! KLIMIC2009, 300-2500 K !------------------------------------------------------------------------------! !---------------------N2H2 REACTIONS-------------------------------------------! !------------------------------------------------------------------------------! N2H2+M=NNH+H+M 1.900E+27 -3.05 6.610E+04 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 M=N2 H2O/7/ ! N2H2+H=NNH+H2 8.500E+04 2.63 2.300E+02 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 Mathieu 2015 300-3000 K N2H2+O=NH2+NO 1.000E+13 0.00 0.000E+00 ! SKR/GLA04 JAM est KLIMIC2011 N2H2+O=NNH+OH 3.300E+08 1.50 4.970E+02 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+OH=NNH+H2O 5.900E+01 3.40 1.360E+03 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 N2H2+NO=N2O+NH2 4.000E+12 0.00 1.192E+04 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+NH=NNH+NH2 2.400E+06 2.00 -1.192E+03 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H2+NH2=NNH+NH3 8.800E-02 4.05 1.610E+03 ! SKR/GLA04 LIN/PAG96 KLIMIC2011 NH2+NH=N2H2+H 4.300E+14 -0.272 -7.700E+01 ! KLIMIC09 200-2500 K NH2+NH2=N2H2+H2 4.000E+13 0.00 1.184E+04 ! Klaus 1997 cited Miller 1989 N2H2+HO2=NNH+H2O2 1.000E+13 0.00 1.987E+03 ! Allen 1997 cited Hanson 1984 N2H2+M=NH+NH+M 3.160E+16 0.00 9.935E+04 ! Allen 1997 cited Hanson 1984 !------------------------------------------------------------------------------! !--------------------------N2H4 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! NH2+NH2(+M)=N2H4(+M) 5.600E+14 -0.414 6.600E+01 ! KLIMIC09 LOW /1.6E+34 -5.49 1.987E+03/ ! TROE /0.31 1.0E-30 1.0E+30 1.0E+30/ ! N2H4+M=N2H3+H+M 1.000E+15 0.00 6.360E+04 ! Allen 1997 also used by Coppens 2007 N2/2.4/ NH3/3.0/ N2H4/4.0/ ! N2H4+H=N2H3+H2 7.000E+12 0.00 2.500E+03 ! SKR/GLA04 VAG95 N2H4+O=N2H2+H2O 4.400E+11 0.00 -1.270E+03 ! SKR/GLA04 VAG96 KLIMIC2011 N2H4+O=N2H3+OH 6.700E+08 1.50 2.851E+03 ! SKR/GLA04 DEA/BOZ00 KLIMIC2011 N2H4+OH=N2H3+H2O 4.000E+13 0.00 0.000E+00 ! SKR/GLA04 HAR/ATK79 KLIMIC2011 N2H4+NH2=N2H3+NH3 3.900E+12 0.00 1.500E+03 ! SKR/GLA04 GEH/WAG71 KLIMIC2011 N2H4+H=NH2+NH3 4.460E+09 0.00 3.100E+03 ! Allen 1997 N2H4+N2H2=N2H3+N2H3 2.500E+10 0.50 2.980E+4 ! Allen 1997 N2H4+HO2=N2H3+H2O2 3.980E+13 0.00 1.990E+03 ! Allen 1997 N2H4+NH=N2H3+NH2 1.000E+12 0.00 1.990E+03 ! Allen 1997 !---------------------------N2H3 REACTIONS-------------------------------------! N2H3=N2H2+H 3.600E+47 -10.38 6.900E+04 ! SKR/GLA04 DEA/BOZ2000 1ATM M=N2 600-2500K N2H3+H=NH2+NH2 1.580E+12 0.00 0.000E+00 ! Allen 1997 N2H3+H=N2H2+H2 2.400E+08 1.50 -1.000E+01 ! SKR/GLA04 DEA/BOZ2000 N2H3+H=NH3+NH 1.000E+11 0.00 0.000E+00 ! Allen 1997 also used by Coppens 2007 N2H3+O=N2H2+OH 1.700E+08 1.50 -6.460E+02 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+O=NH2+HNO 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+O=>NH2+NO+H 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=N2H2+H2O 1.200E+06 2.00 -1.192E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=H2NN+H2O 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+OH=NH3+HNO 1.000E+12 0.00 1.500E+04 ! SKR/GLA04 cited JAM est N2H3+HO2=N2H2+H2O2 1.400E+04 2.69 -1.600E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+HO2=N2H4+O2 9.200E+05 1.94 2.126E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH2=N2H2+NH3 9.200E+05 1.94 -1.152E+03 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH2=H2NN+NH3 3.000E+13 0.00 0.000E+00 ! SKR/GLA04 cited DEA/BOZ2000 N2H3+NH=N2H2+NH2 2.000E+13 0.00 0.000E+00 ! SKR/GLA04 JAM est N2H3+M=NH2+NH+M 5.000E+16 0.00 6.000E+04 ! Coppens 2007 N2H3+N2H2=N2H4+NNH 1.000E+13 0.00 9.940E+03 ! Allen 1997 N2H3+N2H3=NH3+NH3+N2 3.000E+12 0.00 0.000E+00 ! Coppens 2007 N2H2+N2H2=N2H3+NNH 1.000E+13 0.00 9.935E+03 ! Allen 1997 cited Hanson 1984 !-----------------------------H2NN REACTIONS-----------------------------------! NH2+NH2=H2NN+H2 7.200E+04 1.88 8.802E+03 ! KLIMIC09 H2NN=NNH+H 3.400E+26 -4.83 4.622E+04 ! SKR/GLA2004 cited DEA/BOZ2000 1 ATM also used by KLIMIC2011 H2NN+H=NNH+H2 4.800E+08 1.50 -8.940E+02 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+H=N2H2+H 7.000E+13 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O=NNH+OH 3.300E+08 1.50 -8.940E+02 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O=NH2+NO 7.000E+13 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+OH=NNH+H2O 2.400E+06 2.00 -1.192E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+OH=>NH2+NO+H 2.000E+12 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+HO2=>NH2+NO+OH 9.000E+12 0.00 0.000E+00 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+HO2=NNH+H2O2 2.900E+04 2.69 -1.600E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+O2=NH2+NO2 1.500E+12 0.00 5.961E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 H2NN+NH2=NNH+NH3 1.800E+06 1.94 -1.152E+03 ! SKR/GLA2004 cited DEA/BOZ2000 also used by KLIMIC2011 !------------------------------------------------------------------------------! !-------------------------HNOH REACTIONS---------------------------------------! !------------------------------------------------------------------------------! H2NO+M=HNOH+M 1.100E+29 -4.00 4.400E+04 ! Skreiberg 2004 cited DEN/BOZ2000 also used by KLIMIC2011 also used by Tian 2009/Zhang 2011 H2O/10.0/ ! HNOH+M=HNO+H+M 2.000E+24 -2.80 5.893E+04 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 H2O/10.0/ ! HNOH+H=NH2+OH 4.000E+13 0.00 0.000E+00 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+H=HNO+H2 4.800E+08 1.50 3.780E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+O=HNO+OH 7.000E+13 0.00 0.000E+00 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 DUPLICATE ! HNOH+O=HNO+OH 3.300E+08 1.50 -3.580E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 DUPLICATE ! HNOH+OH=HNO+H2O 2.400E+06 2.00 -1.192E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+HO2=HNO+H2O2 2.900E+04 2.70 -1.600E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+O2=HNO+HO2 3.000E+12 0.00 2.500E+04 ! Skreiberg 2004 cited cited Miller 1999 also used by Tian 2009/Zhang 2011 HNOH+NH2=N2H3+OH 1.000E+01 3.50 -4.670E+02 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NH2=H2NN+H2O 8.800E+16 -1.10 1.113E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NH2=NH3+HNO 1.800E+06 1.90 -1.152E+03 ! Skreiberg 2004 cited DEN/BOZ2000 also used by Tian 2009/Zhang 2011 HNOH+NO2=HONO+HNO 6.000E+11 0.00 2.000E+03 ! Skreiberg 2004 cited Miller 1999 also used by Tian 2009/Zhang 2011 !------------------------------------------------------------------------------! !---------------------------NH2OH REACTIONS------------------------------------! !------------------------------------------------------------------------------! NH2OH(+M)=NH2+OH(+M) 1.400E+20 -1.310 6.408E+04 ! KLIMIC09 ! 300-2500 K LOW /5.40E+37 -5.96 6.678E+04/ ! ! 450-2500 K TROE/0.35 1E-30 1E+30 1E+30/ ! NH2OH+H=HNOH+H2 4.800E+08 1.50 6.249E+03 ! KLIMIC09 DB HTRANS NH2OH+H=H2NO+H2 2.400E+08 1.50 5.067E+03 ! KLIMIC09 DB HTRANS NH2OH+O=HNOH+OH 3.300E+08 1.50 3.865E+03 ! KLIMIC09 DB HTRANS NH2OH+O=H2NO+OH 1.700E+08 1.50 3.010E+03 ! KLIMIC09 DB HTRANS NH2OH+OH=HNOH+H2O 1.500E+04 2.61 -3.537E+03 ! KLIMIC09 NH2OH+OH=H2NO+H2O 1.500E+05 2.28 -1.296E+03 ! KLIMIC09 NH2OH+NH2=HNOH+NH3 1.100E-01 4.00 -9.700E+01 ! KLIMIC09 NH2OH+NH2=H2NO+NH3 9.500E+00 3.42 -1.013E+03 ! KLIMIC09 NH2OH+NH=HNOH+NH2 2.900E-03 4.40 1.564E+03 ! KLIMIC09 NH2OH+NH=H2NO+NH2 1.500E-03 4.60 2.424E+03 ! KLIMIC09 NH2OH+HO2=HNOH+H2O2 2.900E+04 2.69 9.557E+03 ! KLIMIC09 DB HTRANS NH2OH+HO2=H2NO+H2O2 1.400E+04 2.69 6.418E+03 ! KLIMIC09 DB HTRANS HNOH+HNO=NH2OH+NO 1.000E+12 0.00 3.000E+03 ! Coppens 2007 also used by Mevel 2009/Konnov 2009 !------------------------------------------------------------------------------! !-----------------------NH3 REACTIONS------------------------------------------! !------------------------------------------------------------------------------! NH3(+M)=NH2+H(+M) 9.000E+16 -0.39 1.103E+05 ! Baulch 2005 A/2.800E+17 error (+/-0.5) 2000- 3000 K LOW/2.000E+16 0.00 9.315E+04/ ! Baulch 2005 A/1.820E+16 error(+/-0.3) 2000-3000 K M=AR TROE/ 0.42 4581.0 102.0 1.0E+14/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NH3(+M)=NH+H2(+M) 7.000E+15 -0.39 1.103E+05 ! Baulch 2005 error(+/-0.5) 2000-3000 K LOW/4.665E+14 0.00 9.315E+04/ ! Baulch 2005 error(+/-0.3) 2000-3000 K M=AR TROE/ 0.42 4581.0 102.0 1.0E+14/ ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NH3+H=NH2+H2 6.360E+05 2.39 1.017E+04 ! Klaus 1997 also used by KLIMIC2011/Lamoureux 2016 NH3+O=NH2+OH 1.626E+07 1.85 6.460E+03 ! Baulch 2005 error(+/-0.2-0.3) 300-2000 K NH3+OH=NH2+H2O 2.040E+06 2.04 5.660E+02 ! Klaus 1997 also used by KLIMIC2011/Lamoureux 2016/Zhang 2011 NH3+HO2=NH2+H2O2 3.000E+11 0.00 2.200E+04 ! Skreiberg 2004 also used by Zhang 2011/Lamoureux 2016 NH3+NH2=N2H3+H2 1.000E+11 0.50 2.160E+04 ! Coppens 2007 !------------------------------------------------------------------------------! !--------------------NNH REACTIONS---------------------------------------------! !------------------------------------------------------------------------------! NNH=N2+H 6.500E+07 0.00 0.000E+00 ! Miller and Glarborg 1999 also used by Tian 2009/Zhang 2011 NNH+H=N2+H2 1.000E+14 0.00 0.000E+00 ! KLIMIC2011 also used by Tian 2009/Zhang 2011/Lamoureux 2016 NNH+O=N2O+H 1.870E+14 -0.274 -2.200E+01 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=NH+NO 5.180E+11 0.388 -4.090E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O=N2+OH 1.200E+13 0.145 -2.170E+02 ! KLIMIC2011 also used by Lamoureux 2016 NNH+OH=N2+H2O 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+O2=N2+HO2 2.000E+14 0.00 0.000E+00 ! Glarborg; CF 115:1–27 (1998) also used by Lamoureux 2016 NNH+O2=N2+H+O2 5.000E+13 0.00 0.000E+00 ! Glarborg; CF 115:1–27 (1998) also used by Lamoureux 2016/Tian 2009/Zhang 2011 NNH+NO=N2+HNO 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NH=N2+NH2 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NH2=N2+NH3 5.000E+13 0.00 0.000E+00 ! KLIMIC2011 also used by Lamoureux 2016 NNH+NNH=N2H2+N2 1.000E+13 0.00 9.935E+03 ! Allen 1997 cited Hanson 1984 !-----------------------------------------------------------------------------! !-------------------------HNO REACTIONS --------------------------------------! !-----------------------------------------------------------------------------! NO+H(+M)=HNO(+M) 1.520E+15 -0.41 0.000E+00 ! Rasmussen 2008;IJCK 40:454-480 also used by KLIMIC2011/Tian 2009/Zhang 2011 LOW/2.400E+14 0.206 -1.550E+03/ ! TROE /0.82 1.0E-30 1.0E+30 1.0E+30 / ! N2/1.60/ ! HNO+O=NO+OH 2.300E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by Tian 2009/KLIMIC2011/Lamoureux 2016 HNO+H=NO+H2 4.400E+11 0.72 6.500E+02 ! Skreiberg 2004 also used by KLIMIC2011/Lamoureux 2016/Tian 2009/Zhang 2011/Mathieu 2015 HNO+OH=NO+H2O 3.600E+13 0.00 0.000E+00 ! Skreiberg 2004 also used by KLIMIC2011/Dayma&Daguat 2006/Lamoureux 2016/Tian 2009/Zhang 2011/ HNO+O2=NO+HO2 2.000E+13 0.00 1.600E+04 ! Skreiberg 2004 also used by KLIMIC2011/Lamoureux 2016/Tian 2009/Zhang 2011 HNO+N=NO+NH 1.000E+13 0.00 1.990E+03 ! Klaus 1997 also used by Lamoureux 2016/Mathieu 2015 HNO+N=N2O+H 5.000E+10 0.50 3.000E+03 ! Coppens 2007/Konnov 2009 HNO+NO=N2O+OH 2.000E+12 0.00 2.600E+04 ! Klaus 1997 also used by Dayma&Daguat 2006/Mueller 1999/Lamoureux 2016 HNO+NO2=HONO+NO 4.400E+04 2.60 4.040E+03 ! Rasmussen 2008;IJCK 40:454-480 also used by KLIMIC2009/Tian 2009//Dayma&Daguat 2006/Mathieu 2015sssssssss HNO+HNO=N2O+H2O 9.000E+08 0.00 3.100E+03 ! Glarborg 1998; CF 115,1-27 also used by Mueller 1999/KLIMIC2009/Tian 2009/Zhang 2011 HNO+NH=NH2+NO 5.000E+11 0.50 0.000E+00 ! Coppens 2007 also used by Konnov 2009 !----------------------------------------------------------------------------! !-------------------------HON REACTIONS--------------------------------------! !----------------------------------------------------------------------------! NCO+OH=HON+CO 5.300E+12 -0.07 5.126E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+M=NO+H+M 5.100E+19 -1.73 1.604E+04 ! Mathieu 2015 cited Dean and Bozzelli 2000 M=N2 AR/0.7/ H2O/7.0/ CO2/2.0/ ! HON+H=HNO+H 2.400E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+H=OH+NH 1.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O=OH+NO 7.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+OH=HONO+H 4.000E+13 0.00 0.000E+00 ! Mathieu 2015 cited Dean and Bozzelli 2000 HON+O2=NO2+OH 1.000E+12 0.00 4.968E+03 ! Mathieu 2015 cited Dean and Bozzelli 2000 !------------------------------------------------------------------------------! !-------------------------NO REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! NO+OH(+M)=HONO(+M) 1.100E+14 -0.30 0.000E+00 ! Rasmussen ;IJCK 40: 454–480,2008 cited FUL/TRO98 also used by KLIMIC2011/Mendiara 2009 LOW / 3.392E+23 -2.51 0.000E+00/ ! FUL/TRO98 TROE/0.75 1.0E-30 1.0E+30 1.0E+30/ ! FUL/TRO98 [M=He,T=400K] !NO+OH(+M)=HONO(+M) 1.99E+12 -0.1 -721.0 ! !Low / 0.50800E+24 -0.25100E+01 -0.68000E+02 / ! !TROE / 0.38000E+00 0.90000E+04 0.10000E-14 0.10000E+16/ ! NO+HO2=NO2+OH 2.100E+12 0.00 -4.800E+02 ! Baulch 2005 A/2.100E+12s error (+/-0.15) 200-2000K also used by Mueller 1999/Dayma 2007/Mendiara 2009 !------------------------------------------------------------------------------! !------------------------NO2 REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! NO2+H2=HONO+H 1.300E+04 2.76 2.977E+04 ! Rasmussen ;IJCK 40: 454–480,2008 cited PAR/LIN98 also used by KLIMIC2011/Mendiara 2009 NO2+H2=HNO2+H 2.400E+00 3.73 3.240E+04 ! Rasmussen ;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011/Mendiara 2009 NO2+H=NO+OH 2.500E+14 0.00 6.760E+02 ! Baulch 2005 A/5.000E+14 error (+/-0.1-0.3) 230-800 K 2.500E+14 NO2+O=NO+O2 1.100E+14 -0.50 0.000E+00 ! Bemand 1974 also used by Mueller 1999/KLIMIC2011/Lamoureux 2016 NO+O(+M)=NO2(+M) 2.950E+14 -0.40 0.000E+00 ! Baulch 2005 error (+/-0.3) 200-2200 LOW/3.336E+20 -1.60 0.000E+00/ ! A/3.336E+20 error (+/-0.3) M=N2 TROE/0.80 1.0E-30 1.0E+30 1.0E+30/ ! Fc(+/-0.2) H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/C2H6/3.0/ ! Griffith & Barnard NO2+OH(+M)=HONO2(+M) 3.000E+13 0.00 0.000E+00 ! Rasmussen;IJCK 40: 454–480,2008 also used by Mendiara 2009/KLIMIC2011 LOW/ 2.938E+25 -3.00 0.000E+00 / ! TROE /0.40 1.0E-30 1.0E+30 1.0E+30/ ! NO2+NO2=NO+NO+O2 4.500E+12 0.00 2.760E+04 ! Rasmussen;IJCK 40: 454–480,2008 cited PAR/LIN98 also used by Lamoureux 2016 NO2+HO2=HONO+O2 1.910E+00 3.32 3.044E+03 ! Rasmussen;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011/Tian 2009/Zhang2011/Mendiara 2009 NO2+HO2=HNO2+O2 1.850E+01 3.26 4.983E+03 ! Rasmussen;IJCK 40: 454–480,2008 (ab initio CBS-QB3) calculation also used by KLIMIC2011 !------------------------------------------------------------------------------! !-----------------------N2O REACTIONS------------------------------------------! !------------------------------------------------------------------------------! N2O(+M)=N2+O(+M) 1.300E+12 0.00 6.257E+04 ! Röhrig 1996 also used by Tian 2009/Zhang 2011/KLIMIC2011 LOW / 4.00E+14 0.000 5.660E+04/ ! N2/ 1.7/ O2/ 1.4/ CO2/ 3.0 / H2O / 12.0/ ! N2O+H=N2+OH 2.530E+10 0.00 4.550E+03 ! Powell 2010 modified the rate of Baulch 2005 DUPLICATE ! N2O+H=N2+OH 5.000E+14 0.00 1.810E+04 ! DUPLICATE ! N2O+O=NO+NO 9.200E+13 0.00 2.767E+04 ! Baulch 2005 A/9.200E+13 error(+/-0.2-0.4) 1000-4000K N2O+O=N2+O2 3.700E+12 0.00 1.593E+04 ! Baulch 2005 A/3.700E+12 error(+/-0.2-0.5) 1000-2500K N2O+OH=N2+HO2 1.300E-02 4.70 3.656E+04 ! Mebel et al.;IJCK 1996, 28, 693–703 also used by Tian 2009/KLIMIC2011/Zhang 2011 N2O+NO=NO2+N2 5.300E+05 2.20 4.628E+04 ! Mebel et al.;IJCK 1996, 28, 693–703 also used by Tian 2009/KLIMIC2011/Zhang 2011 N2O+N=N2+NO 1.000E+13 0.00 1.987E+04 ! Mathieu 2015 N2O+H=N2+OH* 1.600E+14 0.00 5.030E+04 ! Hidaka 1985 error (1.6+/-1) ! The Journal of Physical Chemistry, Vol. 89, No. 23, 1985 !------------------------------------------------------------------------------! !----------------------H2NO REACTIONS------------------------------------------! !------------------------------------------------------------------------------! H2NO+M=HNO+H+M 2.800E+24 -2.80 6.491E+04 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 /KLIMIC2011/Tian 2009/Zhang 2011 H2O/10.0/ ! H2NO+H=HNO+H2 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+H=NH2+OH 5.000E+13 0.00 0.000E+00 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+O=HNO+OH 3.000E+07 2.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+OH=HNO+H2O 1.000E+14 0.00 0.000E+00 ! Glarborg 2000 also used by Lamoureux 2016/Tian 2009 H2NO+NO=HNO+HNO 2.000E+04 2.00 1.300E+04 ! Glarborg 2000 also used by Lamoureux 2016/Zhang 2011/Tian 2009/KLIMIC2011 H2NO+NH2=HNO+NH3 3.000E+12 0.00 1.000E+03 ! Glarborg 2000 also used by Lamoureux 2016 H2NO+HO2=HNO+H2O2 2.900E+04 2.70 -1.600E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+O2=HNO+HO2 3.000E+12 0.00 2.500E+04 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 H2NO+NO2=HONO+HNO 6.000E+11 0.00 2.000E+03 ! Glarborg 2000 also used by Skreiberg 2004/Lamoureux 2016 !------------------------------------------------------------------------------! !-------------------------HONO REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HONO+O=NO2+OH 1.200E+13 0.00 6.000E+03 ! Rasmussen; IJCK 40, 454–480 cited GLA/MIL98also used by Lamoureux 2016 HONO+H=HNO+OH 5.600E+10 0.90 5.000E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+H=NO+H2O 8.100E+06 1.90 3.850E+03 ! Skreiberg 2004 cited Hsu 1997 also used by KLIMIC2011/Lamoureux 2016 HONO+OH=NO2+H2O 1.700E+12 0.00 -5.200E+02 ! Rasmussen; IJCK 40, 454–480 cited BUR/RAV92 also used by KLIMIC2011 Lamoureux 2016 HONO+NO2=HONO2+NO 2.000E+11 0.00 3.270E+04 ! Rasmussen; IJCK 40, 454–480 cited PAR/LIN98 HONO+HONO=NO+NO2+H2O 3.500E-01 3.64 1.214E+04 ! Rasmussen; IJCK 40, 454–480 cited MEB/MEL98 !------------------------------------------------------------------------------! !------------------------HNO2 REACTIONS----------------------------------------! !------------------------------------------------------------------------------! HNO2(+M)=HONO(+M) 2.500E+14 0.00 3.230E+04 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation LOW / 3.100E+18 0.0 3.150E+04 / ! TROE /1.149 1E-30 3.125E+03 1E+30 / ! HNO2+O=NO2+OH 1.700E+08 1.50 2000.0 ! Rasmussen; IJCK 40, 454–480 cited DEA/BOZ00 also used by KLIMIC2011 HNO2+OH=NO2+H2O 4.000E+13 0.00 0.000E+00 ! Rasmussen; IJCK 40, 454–480 (ab initio CBS-QB3) calculation also used by Mendiara 2009/Klippenstein 2011 !------------------------------------------------------------------------------! !--------------------------HONO2 REACTIONS-------------------------------------! !------------------------------------------------------------------------------! HONO2+H=H2+NO3 5.600E+08 1.50 16400.0 ! Rasmussen; IJCK 40, 454–480 cited BOU/LIN97 also used by KLIMIC2011 HONO2+H=H2O+NO2 6.100E+01 3.30 6285.0 ! Rasmussen; IJCK 40, 454–480 cited BOU/LIN97 also used by KLIMIC2011 HONO2+H=OH+HONO 3.800E+05 2.30 6976.0 ! Rasmussen; IJCK 40, 454–480 cited BOU/LIN97 also used by KLIMIC2011 HONO2+OH=H2O+NO3 1.000E+10 0.00 -1240.0 ! Rasmussen; IJCK 40, 454–480 cited LAM/BEN84 also used by KLIMIC2011 !------------------------------------------------------------------------------! !---------------------------NO3 REACTIONS--------------------------------------! !------------------------------------------------------------------------------! NO2+O(+M)=NO3(+M) 3.500E+12 0.20 0.000E+00 ! Mendiara 2009 LOW / 2.500E+20 -1.50 0.000E+00 / ! M=N2 TROE /0.71 1.0E-30 1700.0 1.0E+30/ ! Fc=0.71*exp(-T/1700) NO2+NO2=NO3+NO 9.60E+09 0.70 2.090E+04 ! Mendiara and Glarborg 2009 NO3+H=NO2+OH 6.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+O=NO2+O2 1.00E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+OH=NO2+HO2 1.40E+13 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+HO2=NO2+O2+OH 1.50E+12 0.00 0.000E+00 ! Mendiara and Glarborg 2009 NO3+NO2=NO+NO2+O2 5.00E+10 0.00 2.940E+03 ! Mendiara and Glarborg 2009 NO3+NO3=NO2+NO2+O2 5.12E+11 0.00 4.870E+03 ! Coppens 2007 NO3+HO2=HNO3+O2 5.55E+11 0.00 0.000E+00 ! Coppens 2007 !-------------------------HNO3 REACTIONS---------------------------------------! NO2+OH(+M)=HNO3(+M) 2.410E+13 0.00 0.000E+00 ! Coppens 2007 LOW / 6.42E+32 -5.49 2350.0 / ! TROE /1.0 10.0 1168.0 / ! H2O/10.0/ O2/2.0/ AR/0.75/ H2/2.0/ CO2/0.0/ ! NO2+OH(+CO2)=HNO3(+CO2) 2.410E+13 0.00 0.000E+00 ! Coppens 2007 LOW / 5.80E+32 -5.4 2186.0 / ! TROE /1.0 10.0 1168.0 / ! NO+HO2+M=HNO3+M 1.500E+24 -3.50 2.200E+03 ! Coppens 2007 also used by Konnov 2009 HNO3+H=H2+NO3 5.560E+08 1.53 1.640E+04 ! Coppens 2007 also used by Konnov 2009 HNO3+H=H2O+NO2 6.080E+01 3.29 6.290E+03 ! Coppens 2007 also used by Konnov 2009 HNO3+H=OH+HONO 3.820E+05 2.30 6.980E+03 ! Coppens 2007 also used by Konnov 2009 HNO3+OH=NO3+H2O 1.030E+10 0.00 -1.240E+03 ! Coppens 2007 also used by Konnov 2009 HNO3+NH2=NH3+NO3 1.030E+21 -3.85 1.910E+02 ! Coppens 2007 also used by Konnov 2009 DUPLICATE ! HNO3+NH2=NH3+NO3 3.080E+01 3.22 -1.390E+02 ! DUPLICATE !-----------------------------CO/CO2/HCO REACTIONS-----------------------------! CO+N2O=N2+CO2 1.250E+12 0.00 1.729E+04 ! Dindi 1991; C&FLAME 87: 13-20 (1991) CO+NO2=NO+CO2 9.030E+13 0.00 3.380E+04 ! Allen 1997 ! HCO+NO=HNO+CO 7.200E+12 0.00 0.000E+00 ! Klaus 1997 error (+/-0.150) also used by Tian 2009/Zhang 2011/Glarborg 2018 !Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 HCO+NO2=>NO+CO+OH 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) HCO+NO2=>NO+CO2+H 2.300E+13 0.00 0.000E+00 ! RAS/GLA2008 (70%) HCO+NO2=HONO+CO 5.000E+12 0.00 0.000E+00 ! RAS/GLA2008 (15%) !Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 ! HCO+HNO=CH2O+NO 5.800E-01 3.80 1.150E+02 ! Tian 2009 CO2+N=NO+CO 1.900E+11 0.00 3.400E+03 ! Klaus 1997 also used by Lamoureux 2016 !-------------------------CH2O REACTIONS---------------------------------------! CH2O+NO2=HONO+HCO 1.420E-07 5.64 9.220E+03 ! RASMUSSEN 2008 CH2O+NO2=HNO2+HCO 1.070E-01 4.22 1.985E+04 ! RASMUSSEN 2008 CH2CHO+NO2=CH2O+HCO+NO 8.900E+12 0.00 -1.590E+02 ![1,59] / Daguat 2001 !--------------------------CH REACTIONS----------------------------------------! CH+N2=NCN+H 2.950E+12 0.00 1.691E+04 ! Vasudevan 2007, A/1.950E+12 also used by Lamoureux 2016 CH+NO=CO+NH 9.153E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO=HCO+N 6.865E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO=NCO+H 1.487E+13 0.00 0.000E+00 ! Baulch 2005 CH+NO=HCN+O 7.894E+13 0.00 0.000E+00 ! Baulch 2005 k(69%) CH+NO=CN+OH 1.144E+12 0.00 0.000E+00 ! Baulch 2005 CH+NO2=HCO+NO 1.000E+14 0.00 0.000E+00 ! Coppens 2007 CH+N2O=HCN+NO 1.900E+13 0.00 -5.110E+02 ! Glarborg 1998 also used by Coppens 2007/Konnov 2009 CH+N=CN+H 1.300E+13 0.00 0.000E+00 ! Lamoureux 2016 CH+NH3=H2CN+H+H 4.400E+13 0.00 -6.300E+02 ! Mendiara 2009 CH+NH2=H2CN+H 3.000E+13 0.00 0.000E+00 ! Mathieu 2016 : Fuel 182 (2016) 597–612 CH+NH=HCN+H 3.000E+13 0.00 0.000E+00 ! Mathieu 2016 : Fuel 182 (2016) 597–612 !------------------------C REACTIONS-------------------------------------------! C+NO=CN+O 2.000E+13 0.00 0.000E+00 ! GLA/MIL98 also used by Lamoureux 2016 C+NO=CO+N 2.800E+13 0.00 0.000E+00 ! GLA/MIL98 also used by Lamoureux 2016 C+N2O=CN+NO 4.800E+12 0.00 0.000E+00 ! GLA/MIL98 also used by Mendiara 2009 !-------------------------CH2-1/CH2-3 REACTIONS-------------------------------- CH2-1+NO=HCN+OH 2.000E+13 0.00 0.000E+00 ! Glarborg 1998 :C&F 115:1–27 (1998) CH2-1+NO=CH2-3+NO 1.000E+14 0.00 0.000E+00 ! Glarborg 1998 :C&F 115:1–27 (1998) CH2-1+N2O=CH2O+N2 3.800E+13 0.00 0.000E+00 ! Mendiara 2009 CH2-1+HCN=CH3+CN 5.000E+13 0.00 0.000E+00 ! Glarborg 1998 :C&F 115:1–27 (1998) CH2-3+N=HCN+H 5.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2-3+NO=HCNO+H 3.100E+12 0.00 -3.780E+00 ! Miller 2003 : C&F 135 (2003) 357–362 CH2-3+NO=HCN+OH 3.900E+11 0.00 -3.780E+00 ! Miller 2003 : C&F 135 (2003) 357–362 CH2-3+N2=HCN+NH 1.000E+13 0.00 7.400E+04 ! Mendiara 2009 CH2-3+NO2=CH2O+NO 5.900E+13 0.00 0.000E+00 ! Glarborg 1998:C&F 115(1–27) also used by Mendiara 2009 !---------------------------CH4 REACTIONS--------------------------------------! CH4+CN=CH3+HCN 3.733E+12 0.00 1.461E+03 ! DUPLICATE ! CH4+CN=CH3+HCN 1.324E+14 0.00 6.162E+03 ! DUPLICATE ! CH4+NH=CH3+NH2 9.000E+13 0.00 2.008E+04 ! Coppens 2007 CH4+NH2=CH3+NH3 1.500E+03 3.00 9.940E+03 ! CH4+NO2=CH3+HONO 1.100E-01 4.28 2.630E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 DUPLICATE ! Added in this work CH4+NO2=CH3+HONO 7.400E+01 3.42 3.310E+04 ! DUPLICATE CH4+NO2=CH3+HNO2 4.000E-01 4.18 3.120E+04 ! Glarborg 2018 cited J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 !------------------------CH3 REACTIONS-----------------------------------------! CH3+N=H2CN+H 7.100E+13 0.00 0.000E+00 ! Klaus 1997 also used by Mendiara 2009/Tian 2009/Zhang 2011/Coppens 2007/Konnov 2009 ! CH3+NO=HCN+H2O 2.410E+12 0.00 1.570E+04 ! Mathieu 2016 cited Hennig and Wagner 1994 (BER. BUNSENGES. PHYS. CHEM. 98,749-753,1994) CH3+NO=HCN+H2O 1.500E-01 3.52 3.950E+03 ! (R1) Glarborg 2018 also in Brequigny et al. 2015 ! JA Miller CF Melius P Glarborg IJCK 30 (1998) 223-228 ! CH3+NO=H2CN+OH 1.000E+12 0.00 2.166E+04 ! Mathieu 2016 CH3+NO=H2CN+OH 1.500E-01 3.52 3.950E+03 ! (R6) Glarborg 2018 ! JA Miller CF Melius P Glarborg IJCK 30 (1998) 223-228 CH3+NO2=CH3O+NO 4.000E+13 -0.20 0.000E+00 ! 4.000E+13 / GLA/BEN99/MILL, IJCK 31: 591–602, 1999 | Alzueta 1999 | Rasmussen 2008 | Tian 2009 | Mathieu 2016 !CH3+NO2=CH3O+NO 5.600E+14 -0.50 0.000E+00 ! Matsugi et al. 2017; J. Phys. Chem. A 2017, 121, 4218−4224 CH3+HNO=CH4+NO 1.500E+11 0.76 3.480E+02 ! Glarborg 2018 cited YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! Added in this work CH3+HNO=CH3NO+H 8.100E+03 2.40 6.160E+03 ! Glarborg 2018 cited YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! Added in this work !------------------------CH3OH/CH3O/CH3O2 REACTIONS----------------------------! CH3OH+NO2=HONO+CH2OH 1.500E+02 3.30 2.003E+04 ! Rasmussen 2008 CH3OH+NO2=HNO2+CH2OH 2.400E+03 2.90 2.747E+04 ! Rasmussen 2008 CH3O+NO=CH2O+HNO 1.300E+14 -0.70 0.000E+00 ! Atkinson 1992, J. Phys. Chem. Ref. Data. 1992, 21,1125| Daguat 2005 : C&F 140 (2005) 161–171 cited Alzueta 1999 CH3O+NO2=HONO+CH2O 6.000E+12 0.00 2.285E+03 ! McCaulley 1985, Chem. Phys. Lett. 1985, 115, 180 | Daguat 2005; C&Flame 140 (2005) 161–171 also used by Alzueta 1999/Mendiara 2009 CH3O+HNO=CH3OH+NO 3.160E+13 0.00 0.000E+00 ! Rasmussen 2008 | Coppens 2007 also used by /Konnov 2009/Dayma 2007 CH3O2+NO=CH3O+NO2 4.000E+12 0.00 -3.580E+02 ! A/2.500E+12 | Atkinson 1992, J. Phys. Chem. Ref. Data. 1992, 21,1125 | Alzueta 1999 CH3O+HONO=CH3OH+NO2 8.100E+05 1.90 5.504E+03 ! Dagaut 1999; Combust. Sci. and Tech.1999,Vol 148, pp 27-57 !## !------------------------HCCO REACTIONS----------------------------------------! HCCO+N=HCN+CO 5.000E+13 0.00 0.000E+00 ! Glarborg 1998:C&F 115(1–27) HCCO+NO=HCNO+CO 5.900E+12 0.09 4.570E+02 ! Miller 2003: C&F 135 (2003) 357–362 also used by Tian 2009/Zhang 2011/Lamoureux 2016 HCCO+NO=HCN+CO2 3.700E+14 -0.75 -9.000E+01 ! Miller 2003: C&F 135 (2003) 357–362 also used by Tian 2009/Zhang 2011/Lamoureux 2016 HCCO+NO2=HCNO+CO2 1.600E+13 0.00 0.000E+00 ! Zhang 2011 HCCO+NO2=NCO+CO+OH 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HNCO+CO2 5.000E+13 0.00 0.000E+00 ! Klaus 1997 HCCO+NO2=HCN+CO2+O 5.000E+13 0.00 0.000E+00 ! Klaus 1997 !------------------------------------------------------------------------------! !----------------------HCNO/HOCN/HNCO REACTIONS--------------------------------! !------------------------------------------------------------------------------! HCNO=HCN+O 2.00E+30 -6.0 6.073E+04 ! Lamoureux 2016 PLOG / 0.1 2.00E+30 -6.0 6.073E+04/ ! PLOG / 1.0 4.20E+31 -6.1 6.129E+04/ ! PLOG / 10.0 5.90E+31 -5.85 6.208E+04/ ! HCNO+H=HCN+OH 1.000E+13 0.00 0.000E+00 ! Frassoldati 2003 : C&F 135(2003)97–112 HCNO+O=HCO+NO 6.300E+13 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+O=NCO+OH 7.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NO+CO+H2 6.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NCO+H+OH 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=NCO+H2O 3.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=HCO+HNO 4.500E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+OH=CH2O+NO 1.000E+12 0.00 0.000E+00 ! Miller 2003: C&F 135(2003)357–362 HCNO+CN=HCN+NCO 6.000E+13 0.00 0.000E+00 ! Lamoureux 2016 HOCN+O=OH+NCO 1.700E+08 1.50 4.133E+03 ! Lamoureux 2016 HOCN+H=HNCO+H 3.100E+08 0.80 1.917E+03 ! Lamoureux 2016 HOCN+H=NH2+CO 1.200E+08 0.60 2.076E+03 ! Lamoureux 2016 HOCN+H=H2+NCO 2.400E+08 1.50 6.617E+03 ! Lamoureux 2016 HOCN+OH=H2O+NCO 1.200E+06 2.00 -2.480E+02 ! Lamoureux 2016 HOCN+NH2=NCO+NH3 9.200E+05 1.90 3.646E+03 ! Lamoureux 2016 HNCO+M=NH+CO+M 1.100E+16 0.00 8.600E+04 ! Lamoureux 2016 N2/1.5/O2/1.5/H2O/18.6/ HNCO+O=NCO+OH 2.200E+06 2.11 1.143E+04 ! Baulch 2005, error (+/-0.3) 500-3000 K HNCO+O=CO2+NH 9.650E+07 1.41 8.520E+03 ! Baulch 2005, error (+/-0.3) 500-3000 K HNCO+O=HNO+CO 1.500E+08 1.57 4.401E+04 ! Lamoureux 2016 HNCO+H=NH2+CO 3.600E+04 2.50 2.345E+03 ! Baulch 2005(+/-1.0-0.4) 500-3300 K HNCO+H=NCO+H2 9.000E+07 1.70 1.390E+04 ! Baulch 2005(+/-1.0-0.4) 500-3300 K HNCO+OH=NCO+H2O 3.600E+07 1.50 3.600E+03 ! Lamoureux 2016 HNCO+OH=NH2+CO2 1.800E+06 1.50 3.600E+03 ! Lamoureux 2016 HNCO+O2=HNO+CO2 1.000E+12 0.00 3.500E+04 ! Lamoureux 2016 HNCO+HO2=NCO+H2O2 3.000E+11 0.00 2.900E+04 ! Lamoureux 2016 HNCO+NH=NH2+NCO 3.000E+13 0.00 2.370E+04 ! Lamoureux 2016 HNCO+NH2=NH3+NCO 5.000E+12 0.00 6.200E+03 ! Lamoureux 2016 HNCO+CN=NCO+HCN 1.000E+13 0.00 0.000E+00 ! Zhang 2011 !------------------------------------------------------------------------------! !--------------------------HNC REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HCN(+M)=HNC(+M) 3.500E+13 0.00 4.726E+04 ! Lamoureux 2016 LOW / 1.60E+26 -3.23 49650.0 / ! N2/1.0/AR/0.7/H2O/7.0/CO2/2.0/ ! HNC+H=HCN+H 7.800E+13 0.00 3.600E+03 ! Lamoureux 2016 HNC+O=NH+CO 4.600E+12 0.00 2.200E+03 ! Lamoureux 2016 HNC+OH=HNCO+H 2.800E+13 0.00 3.700E+03 ! Lamoureux 2016 HNC+CN=C2N2+H 1.000E+13 0.00 0.000E+00 ! Lamoureux 2016 C2N2=NCCN !------------------------------------------------------------------------------! !--------------------------HCN REACTIONS---------------------------------------! !------------------------------------------------------------------------------! HCN+OH=CN+H2O 3.900E+06 1.83 1.030E+04 ! Daguat 2008 HCN+OH=HOCN+H 5.850E+04 2.40 1.250E+04 ! Daguat 2008 HCN+OH=HNCO+H 4.000E-03 4.00 1.000E+03 ! Daguat 2008 k*2 HCN+OH=NH2+CO 7.830E-04 4.00 4.000E+03 ! Daguat 2008 HCN+O2=CN+HO2 3.000E+13 0.00 7.510E+04 ! Daguat 2008 HCN+O=NCO+H 2.070E+04 2.64 4.980E+03 ! Daguat 2008 k*1.5 HCN+O=NH+CO 3.450E+03 2.64 4.980E+03 ! Daguat 2008 HCN+M=H+CN+M 3.40E+35 -5.1 1.330E+05 ! Daguat 2008 N2/0.0/O2/1.50/H2O/10.0/ HCN+N2=H+CN+N2 3.60E+26 -2.6 1.248E+05 ! Daguat 2008 !------------------------------------------------------------------------------! !-------------------------CN REACTIONS-----------------------------------------! !------------------------------------------------------------------------------! CN+N=C+N2 1.040E+15 -0.50 0.000E+00 ! Lamoureux 2016 CN+O=CO+N 1.900E+12 0.50 7.230E+02 ! Lamoureux 2016 CN+OH=NH+CO 6.000E+12 0.00 0.000E+00 ! Lamoureux 2016 CN+OH=HNCO 6.000E+12 0.00 0.000E+00 ! Lamoureux 2016 CN+OH=NCO+H 4.034E+13 0.00 0.000E+00 ! Baulch 2005 error(+/-0.2) CN+OH=HCN+O 6.022E+12 0.00 1.988E+03 ! Baulch 2005 error(+/-0.6) CN+NO=NCO+N 9.635E+13 0.00 4.210E+04 ! Lamoureux 2016 CN+NO=CO+N2 9.635E+13 0.00 4.210E+04 ! Lamoureux 2016 CN+H2=HCN+H 1.084E+05 2.60 1.908E+03 ! Baulch 2005 error(+/-0.2)200-3500 K CN+O2=NO+CO 2.800E+17 -2.00 0.000E+00 ! Lamoureux 2016 CN+HNO=HCN+NO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+HCN=C2N2+H 1.500E+07 1.71 1.530E+03 ! Daguat 2008 CN+N2O=NCO+N2 1.000E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+N2O=NCN+NO 3.800E+03 2.60 3.700E+03 ! Lamoureux 2016 CN+CO2=NCO+CO 3.700E+06 2.16 2.690E+04 ! Lamoureux 2016 CN+NO2=NCO+NO 6.142E+14 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+NO2=CO+N2O 4.913E+13 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+NO2=N2+CO2 3.685E+13 -0.752 3.440E+02 ! Baulch 2005 error(+/-0.1-0.2) 298-1600K CN+CH2O=HCN+HCO 4.215E+13 0.00 0.000E+00 ! Lamoureux 2016 CN+HONO=HCN+NO2 1.205E+13 0.00 0.000E+00 ! Lamoureux 2016 !---------------------------C2N2=NCCN REACTIONS--------------------------------! C2N2+M=CN+CN+M 1.100E+34 -4.30 1.301E+05 ! Dagaut 2008 N2/1.5/O2/1.5/H2/1.5/H2O/10.0/CO2/3.0/ ! C2N2+O=NCO+CN 4.570E+12 0.00 8.880E+03 ! Lamoureux 2016 C2N2+OH=HOCN+CN 1.860E+11 0.00 2.900E+03 ! Lamoureux 2016 !----------------------------NCO REACTIONS-------------------------------------! NCO+O=NO+CO 2.000E+15 -0.50 0.000E+00 ! Lamoureux 2016 NCO+O=CN+O2 7.226E+15 -0.783 1.469E+04 ! Baulch 2005, error(+/-0.2-0.3) 450-2500 K NCO+N=N2+CO 2.000E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+H=NH+CO 9.210E+18 -1.86 7.960E+02 ! Lamoureux 2016 DUPLICATE NCO+H=NH+CO 6.441E+26 -3.15 3.028E+04 ! Lamoureux 2016 DUPLICATE NCO+OH=H+CO+NO 2.080E+14 0.00 2.084E+04 ! Lamoureux 2016 NCO+OH=HCO+NO 1.060E+13 0.00 1.132E+04 ! Lamoureux 2016 NCO+O2=NO+CO2 2.000E+12 0.00 2.000E+04 ! Lamoureux 2016 NCO+CN=NCN+CO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NO=N2O+CO 4.000E+19 -2.20 1.743E+03 ! Lamoureux 2016 NCO+NO=N2+CO2 1.500E+21 -2.70 1.824E+03 ! Lamoureux 2016 NCO+HO2=HNCO+O2 2.000E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NO2=CO+NO+NO 2.500E+11 0.00 -7.070E+02 ! Lamoureux 2016 NCO+NO2=CO2+N2O 3.000E+12 0.00 -7.070E+02 ! Lamoureux 2016 NCO+N2O=N2+NO+CO 9.000E+13 0.00 2.780E+04 ! Lamoureux 2016 NCO+HCO=HNCO+CO 3.620E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+NCO=N2+CO+CO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+HNO=HNCO+NO 1.800E+13 0.00 0.000E+00 ! Lamoureux 2016 NCO+CH2O=HNCO+HCO 6.020E+12 0.00 0.000E+00 ! Lamoureux 2016 NCO+HONO=HNCO+NO2 3.600E+12 0.00 0.000E+00 ! Lamoureux 2016 NCO+M=N+CO+M 2.200E+14 0.00 5.405E+04 ! Lamoureux 2016 N2/1.500E+00/ NCO+CH4=HNCO+CH3 1.000E+13 0.00 8.126E+03 ! Lamoureux 2016 NCO+C2H6=HNCO+C2H5 1.454E-09 6.89 2.916E+03 ! Lamoureux 2016 !------------------------------------------------------------------------------! !-----------------------NCN REACTIONS------------------------------------------! !------------------------------------------------------------------------------! NCN+M=C+N2+M 8.900E+14 0.00 6.212E+04 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+H=HCN+N 3.839E+14 0.00 7.956E+03 ! Faßheber et al. PCCP16 (2014) 11647-11657 , k*1.1 NCN+O=CN+NO 9.600E+13 0.00 1.387E+03 ! Dammeier et al. PCCP14 (2012) 1030-1037, 1826-2783 K NCN+C=CN+CN 1.000E+14 0.00 0.000E+00 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+N=N2+CN 1.000E+13 0.00 0.000E+00 ! Moskaleva and Lin 2000 NCN+OH=HCN+NO 4.710E+10 0.44 4.006E+03 ! Zhu et al. IJCK37 (2005) 593-598 NCN+O2=NO+NCO 3.800E+09 0.51 2.461E+04 ! Zhu et al. IJCK37 (2005) 593-598 NCN+H2=HNCN+H 4.110E+13 0.00 2.416E+04 ! Fassheber et al. PCCP (2015) NCN+CN=C2N2+N 1.250E+14 0.00 8.000E+03 ! Moskaleva and Lin 2000 NCN+NCN=CN+CN+N2 3.700E+12 0.00 0.000E+00 ! Dammeier et al. PCCP14 (2012) 1030-1037 NCN+CH=HCN+CN 3.210E+13 0.00 -8.600E+02 ! Konnov 2009 NCN+CH2-3=H2CN+CN 7.990E+13 0.00 4.630E+03 ! Konnov 2009 !------------------------------------------------------------------------------! !-------------------------HNCN REACTIONS---------------------------------------! !------------------------------------------------------------------------------! NCN+H=HNCN 1.780E+41 -9.58 5.250E+03 ! Lamoureux 2016 PLOG / 0.133 1.78E+41 -9.58 5250 / ! PLOG / 1.013 1.79E+42 -9.28 6567 / ! PLOG / 10.13 3.55E+39 -7.99 6965 / ! HNCN+O=NO+HNC 1.220E+14 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O=NH+NCO 5.600E+13 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O=CN+HNO 9.360E+12 -0.05 7.350E+02 ! Lamoureux 2016 HNCN+O2=HO2+NCN 1.260E+08 1.28 2.424E+04 ! Lamoureux 2016 HNCN+OH=NCN+H2O 1.035E+05 2.48 -1.890E+03 ! Lamoureux 2016 !------------------------H2CN REACTIONS----------------------------------------! H2CN+N=N2+CH2-3 2.000E+13 0.00 0.000E+00 ! Klaus 1997 H2CN+M=HCN+H+M 3.000E+14 0.00 2.200E+04 ! Klaus 1997 H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ H2CN+H=HCN+H2 2.40E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+O=HCN+OH 1.70E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+OH=HCN+H2O 1.50E+19 -2.20 2.166E+03 ! Mendiara 2009 DUPLICATE ! H2CN+OH=HCN+H2O 1.20E+06 2.00 -1.192E+03 ! Mendiara 2009 DUPLICATE ! H2CN+O2=CH2O+NO 3.00E+12 0.00 5.961E+03 ! Mendiara 2009 H2CN+NH=HCN+NH2 1.70E+08 1.50 -8.940E+02 ! Mendiara 2009 H2CN+NH2=HCN+NH3 9.20E+05 1.90 -1.152E+03 ! Mendiara 2009 !------------------------------------------------------------------------------! !------------REACTIONS related with small hydrocarbon radicals-----------------! !------------------------------------------------------------------------------! C2H+NO=HCN+CO 6.000E+13 0.00 5.700E+02 ! Mendiara 2009 C2H+NH3=C2H2+NH2 7.200E+12 0.00 -7.350E+02 ! Mendiara 2009 C2H+HCN=CN+C2H2 3.200E+12 0.00 1.530E+03 ! Konnov 2009 C2H2+N=HCN+CH 1.040E+15 -0.50 0.000E+00 ! Klaus 1997 C2H2+NCO=HCCO+HCN 1.400E+12 0.00 1.815E+03 ! Mendiara 2009 C2H3+N=HCN+CH2-3 2.000E+13 0.00 0.000E+00 ! Klaus 1997 !C2H3+NO=C2H2+HNO 1.000E+12 0.00 1.000E+03 ! Mendiara 2009 C2H3+NO=HCN+CH2O 7.000E+21 -3.40 1.025E+03 ! Mendiara 2009 !Striebel F Jusinski LE Fahr A Halpern JB Klippenstein SJ Taatjes CA PCCP 6:2216-2223 2004 C2H3+NO2=CH2CHO+NO 7.700E+14 -0.60 0.000E+00 ! Mendiara 2009 ! WD Geppert AJ Eskola RB Timonen L Halonen JPCA 108 (2004) 4232–4238 C3H3+N=HCN+C2H2 1.000E+13 0.00 0.000E+00 ! Klaus 1997 CH2OH+NO=HNCO+H2O 1.000E+11 0.00 0.000E+00 ! Glarborg 2018 cited J. Phys. Chem. A 2016, 120, 1145-1152 (10% HNCO+H2O; 90% adduct; low pressure) CH2OH+NO2=CH2O+HONO 5.000E+12 0.00 0.000E+00 ! Mendiara 2009 CH2OH+HNO=CH3OH+NO 3.000E+13 0.00 0.000E+00 ! Mendiara 2009 !--------------------REACTIONS related to DME-----------------------------------! CH3OCH3-DME+NO=CH3OCH2+HNO 1.000E+14 0.00 4.340E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH3-DME+NO2=CH3OCH2+HONO 9.000E+12 0.00 1.760E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2+NO2=CH3OCH2O+NO 3.000E+13 0.00 0.000E+00 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO2=CH3OCHO+HONO 6.020E+12 0.00 1.285E+03 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O+NO=CH3OCHO+HNO 2.600E+14 -0.70 0.000E+00 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O2+NO=CH3OCH2O+NO2 3.500E+12 0.00 -1.192E+03 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 CH3OCH2O2+HONO=CH3OCH2O2H+NO2 2.140E+17 0.00 1.997E+04 ! Dagaut 2001: Combustion. Sci. and Tech. 2001, Vol. 165. pp. 61-84 ! CH3CO3+NO=CH3CO2+NO2 2.530E+12 0.00 -3.600E+02 ! Mathieu et al 2016; Fuel 182 (2016) 597–612 ! C3H5+NO=C3H4+HNO 1.000E+12 0.00 1.000E+03 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H6+NO2=C3H5+HONO 6.50E+14 0.00 4.140E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H6+NO2=C3H5+HNO2 6.00E+14 0.00 3.320E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H8+NO2=N-C3H7+HNO2 9.60E+14 0.00 3.380E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 C3H8+NO2=I-C3H7+HNO2 6.00E+13 0.00 3.030E+04 ! Gokulakrishnan et al., J. Eng. Gas Tur. and Power; APRIL 2018, Vol. 140 / 041509-1 !----------------------C2/C2O REACTIONS-----------------------------------------! C2+NO=C2O+N 2.30E+13 0.00 8.640E+03 ! Tian et al. C&F 156 (2009) 1413–1426 C2+N2=CN+CN 1.50E+13 0.00 4.173E+04 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO=CO+NCO 1.00E+14 0.00 6.700E+02 ! Tian et al. C&F 156 (2009) 1413–1426 C2O+NO2=CO2+NCO 5.10E+13 0.00 1.250E+02 ! Tian et al. C&F 156 (2009) 1413–1426 ! !--------------------------Nitromethane sub-mechanism starts here--------------! !------------------------------------------------------------------------------! !------------------------CH3NO/CH2NO2/CH3NO2/CH3ONO----------------------------! !------------------------------------------------------------------------------! CH3+NO(+M)=CH3NO(+M) 9.000E+12 0.00 1.920E+02 ! Davies et al.; J. CHEM. SOC. FARADAY TRANS., 1991, 87(15), 2317-2324 LOW/2.500E+16 0.00 -2.841E+03 / ! TROE/5.00 1.00E-30 120.0 1.00E+30/ ! Glarborg 2018: Fc=5.0exp(-T/120) ! CH3O+NO(+M)=CH3ONO(+M) 6.000E+14 -0.60 0.000E+00 ! Caralp et al. 1998 LOW/ 8.14E+25 -2.80 0.00E+00/ ! TROE /1.0 1.00E-30 900.0 1.00E+30/ ! CH3ONO+H=CH3OH+NO 1.20E+11 0.0 1.900E+03 ! Moortgat et al. 1977 CH3ONO+H=>CH2O+H2+NO 1.40E+11 0.0 1.900E+03 ! Moortgat et al. 1977 CH3ONO+O=CH3O+NO2 1.40E+13 0.0 5.210E+03 ! Davidson and Thrush 1977, J. Chem. Soc., Faraday Trans. I, 1975,71, 2413-2420 CH3ONO+OH=CH3OH+NO2 6.00E+13 0.0 3.505E+03 ! Nielsen et al., Int J Chem Kinet 23:1095-1109 1991 !-------------- CH3NO2(+M)=CH3+NO2(+M) 1.80E+16 0.0 5.850E+04 ! Glänzer and Troe 1972 LOW /1.259E+17 0.00 4.200E+04/ ! TROE/0.183 1.00E-30 1.00E+30/ ! Glarborg 1999 !Thermische Zerfallsreaktionen von Nitroverbindungen I: Dissoziation von Nitromethan. !Helv Chim Acta 1972;55:2884–93. doi:10.1002/hlca.19720550821 ! CH3NO2=CH3O+NO 1.299E+57 -13.41 7.356E+04 ! 100 kPa, 600−2000 K Ar taking 3 % branching ratio !Matsugi and Shiina, J. Phys. Chem. A 2017, 121, 4218−4224. !-------------- !R. S. Zhu, P. Raghunath, and M. C. Lin; dx.doi.org/10.1021/jp401148q | J. Phys. Chem. A 2013, 117, 7308−7313 !CH3NO2(+M)=CH3+NO2(+M) 5.880E+24 -2.35 6.242E+04 ! Ar dilution, 500−3000 K !LOW/7.045E+54 -10.94 6.437E+04/ ! ! ! CH3NO2=CH3O+NO 8.910E+19 -1.84 6.083E+04 ! 10−5 to 760 Torr Ar and 300−3000 K ! ! CH3NO2=CH2O+HNO 2.150E+17 -0.75 6.003E+04 ! 10−5 to 760 Torr Ar and 300−3000 K !----------------------------------------------------------------------------- CH3NO2+H=CH3+HNO2 3.30E+12 0.0 3.730E+03 ! Glarborg 1999 !change of products from HONO to HNO2 from: K Zhang Y Li T Yuan J Cai P Glarborg F Qi; PCI 33 (2011) 407-414 ! CH3NO2+H=CH3NO+OH 1.40E+12 0.0 3.730E+03 ! Glarborg 1999 cited Ko T Fontijn A JPC 95:3984-3987 1991 CH3NO2+H=CH2NO2+H2 5.40E+02 3.5 5.200E+03 ! Glarborg 1999 CH3NO2+O=CH2NO2+OH 1.50E+13 0.0 5.350E+03 ! GLA/BEN99 cited Sutter LF Thrush BA J Chem Soc Faraday Trans 1 1997, 73, 2025 CH3NO2+O2=CH2NO2+HO2 2.00E+13 0.0 5.700E+04 ! Glarborg 1999 CH3NO2+OH=CH3OH+NO2 2.00E+10 0.0 -1.000E+03 ! Glarborg 1999 CH3NO2+OH=CH2NO2+H2O 5.00E+05 2.0 1.000E+03 ! Glarborg 1999 CH3NO2+HO2=CH2NO2+H2O2 3.00E+12 0.0 2.300E+04 ! Glarborg 1999 ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! est A factor, Ea = endothermicity+3kcal (as CH3OH+HO2) ! CH3NO2+CH2-3=CH3+CH2NO2 3.50E+12 0.0 7.900E+03 ! Mathieu 2016 cited beNdtSeN GLA/BEN99 CH3NO2+CH2-1=CH3+CH2NO2 1.00E+14 0.0 0.000E+00 ! Glarborg 1999 CH3NO2+CH3=CH2NO2+CH4 5.50E-01 4.0 8.300E+03 ! Glarborg 1999 CH3NO2+C2H5=CH2NO2+C2H6 3.00E+11 0.0 1.170E+04 ! Mathieu 2016 CH3NO2+CH3O=CH2NO2+CH3OH 3.00E+11 0.0 7.000E+03 ! Glarborg 1999 CH3NO2+NO2=CH2NO2+HONO 3.00E+11 0.0 3.200E+04 ! Glarborg 1999 CH3NO+NO2=CH3NO2+NO 1.30E+09 0.0 1.000E+04 ! Cooper 1989: Journal of Energetic Materials, 7:1-2, 55-76 ! !CH2NO2=CH2O+NO 5.00E+11 0.0 3.600E+04 ! 0.05 atm Bendtsen 2000 CH2NO2=CH2O+NO 1.00E+13 0.0 3.600E+04 ! 1 atm Glarborg 1999 CH2NO2+H=CH3+NO2 5.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+O=CH2O+NO2 5.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2OH+NO2 1.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+OH=CH2O+HONO 1.00E+13 0.0 0.000E+00 ! Bendtsen 2000 CH2NO2+CH3=C2H5+NO2 5.00E+13 0.0 0.000E+00 ! Zhang 2011 ! !------------------------Reactions added in this work------------------------! ! Gas-Phase Combustion Chemistry, Springer 2000 (W.C. Gardinner); ! ! Chapter 2.: Combustion Chemistry of Nitrogen; ! ! Anthony M. Dean and Joseph W. Bozzelli 2000; ! ! Springer-Verlag New York, ISBN 0-387-98861-0 ! !----------------------------------------------------------------------------! !--------------------------CH3NO/CH2NO Reactions-----------------------------! !----------------------------------------------------------------------------! CH3NO+H=CH2NO+H2 4.40E+08 1.50 378.0 ! Dean/Bozzelli 2000 CH3NO+O=CH2NO+OH 3.30E+08 1.50 3616.0 ! Dean/Bozzelli 2000 CH3NO+OH=CH2NO+H2O 3.60E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 CH3NO+CH3=CH2NO+CH4 7.90E+05 1.90 5415.0 ! Dean/Bozzelli 2000 CH3NO+NH2=CH2NO+NH3 2.80E+06 1.90 1073.0 ! Dean/Bozzelli 2000 CH3NO+O=CH3+NO2 1.70E+06 2.10 0.0 ! Dean/Bozzelli 2000 CH3NO+OH=CH3+HONO 2.50E+12 0.00 994.0 ! Dean/Bozzelli 2000 CH2NO=HNCO+H 2.30E+42 -9.11 5.383E+04 ! Dean/Bozzelli 2000 PLOG /0.1 6.90E+41 -9.30 5.170E+04/ ! PLOG /1.0 2.30E+42 -9.11 5.383E+04/ ! PLOG /10.0 1.70E+38 -7.64 5.357E+04/ ! CH2NO+H=CH3+NO 4.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+H=HCNO+H2 4.80E+08 1.50 -894.0 ! Dean/Bozzelli 2000 CH2NO+O=CH2O+NO 7.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+O=HCNO+OH 3.30E+08 1.50 -894.0 ! Dean/Bozzelli 2000 CH2NO+OH=CH2OH+NO 4.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+OH=HCNO+H2O 2.40E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 CH2NO+O2=CH2O+NO2 1.10E+23 -3.30 3895.0 ! Dean/Bozzelli 2000 CH2NO+CH3=C2H5+NO 3.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+CH3=HCNO+CH4 1.60E+06 1.90 -1113.0 ! Dean/Bozzelli 2000 CH2NO+NH2=CH2NH2+NO 3.00E+13 0.00 0.0 ! Dean/Bozzelli 2000 CH2NO+NH2=HCNO+NH3 1.80E+06 1.90 -1152.0 ! Dean/Bozzelli 2000 !-----------------------------------------------------------------------------! !--------------------Amino Hydrocarbon sub-mechanisms-------------------------! !--------------------CH3NH2/CH3NH/CH2NH2/CH2NH/HCNH---------------------------! !-----------------------------------------------------------------------------! CH3+NH=CH4+N 8.200E+05 1.870 5852.0 ! Dean/Bozzelli 2000 CH3+NH2=CH2-3+NH3 1.600E+06 1.870 7570.0 ! Dean/Bozzelli 2000 ! CH3+NH2=CH3NH2 5.100E+52 -11.99 16790.0 ! Dean/Bozzelli 2000; 1 ATM N2 (600-2500K) PLOG /0.1 1.3E54 -12.720 15608.0/ ! PLOG /1.0 5.1E52 -11.990 16790.0/ ! PLOG /10.0 1.6E47 -10.150 15687.0/ ! CH3NH2+M=CH2NH+H2+M 2.400E+13 0.00 107260.0 ! ZHA/LEE 2000; Zhang RQ, Han KL, Zhu RS, Lee CS, and Lee ST; CPL 321:101-105 2000 CH3NH2+H=CH2NH2+H2 5.600E+08 1.50 5464.0 ! Dean/Bozzelli 2000 | CH3NH2+H=CH3NH+H2 4.800E+08 1.50 9706.0 ! Dean/Bozzelli 2000 | CH3NH2+O=CH2NH2+OH 4.000E+08 1.50 5196.0 ! Dean/Bozzelli 2000 | CH3NH2+O=CH3NH+OH 3.300E+08 1.50 6348.0 ! Dean/Bozzelli 2000 | CH3NH2+OH=CH2NH2+H2O 1.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH3NH2+OH=CH3NH+H2O 2.400E+06 2.00 447.0 ! Dean/Bozzelli 2000 | CH3NH2+CH3=CH2NH2+CH4 1.500E+06 1.87 9170.0 ! Dean/Bozzelli 2000 | CH3NH2+CH3=CH3NH+CH4 1.600E+06 1.87 8842.0 ! Dean/Bozzelli 2000 | CH3NH2+NH2=CH2NH2+NH3 2.800E+06 1.94 5494.0 ! Dean/Bozzelli 2000 | CH3NH2+NH2=CH3NH+NH3 1.800E+06 1.94 7143.0 ! Dean/Bozzelli 2000 | ! CH3+NH2=CH2NH2+H 1.400E+14 -0.43 11107.0 ! Dean/Bozzelli 2000 1 ATM N2 (600-2500K) PLOG /0.1 1.1E13 -0.130 9905.0/ ! Dean/Bozzelli 2000 PLOG /1.0 1.4E14 -0.430 11107.0/ ! PLOG /10. 7.4E12 0.000 12071.0/ ! CH2NH2=CH2NH+H 2.400E+48 -10.82 52040.0 ! Dean/Bozzelli 2000; 1 ATM N2 (600-2500K) PLOG /0.1 1.1E45 -10.240 47817.0/ ! PLOG /1.0 2.4E48 -10.820 52040.0/ ! PLOG /10.0 3.2E46 -9.9500 53530.0/ ! CH2NH2+H=CH2NH+H2 4.800E+08 1.50 -894.0 ! Dean/Bozzelli 2000 | CH2NH2+O=CH2O+NH2 7.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH2NH2+O=CH2NH+OH 3.300E+08 1.50 -894.0 ! Dean/Bozzelli 2000 | CH2NH2+OH=CH2OH+NH2 4.000E+13 0.00 0.0 ! Dean/Bozzelli 2000 | CH2NH2+OH=CH2NH+H2O 2.400E+06 2.00 -1192.0 ! Dean/Bozzelli 2000 | CH2NH2+O2=CH2NH+HO2 1.000E+22 -3.09 6756.0 ! Dean/Bozzelli 2000 | CH2NH2+CH3=C2H5+NH2 2.000E+13 0.00 2702.0 ! Dean/Bozzelli 2000 | CH2NH2+CH3=CH2NH+CH4 1.600E+06 1.87 -626.0 ! Dean/Bozzelli 2000 | CH3+NH2=CH3NH+H 4.400E+13 -0.31 16641.0 ! Dean/Bozzelli 2000 | PLOG /0.1 1.2E13 -0.15 16144.0/ ! PLOG /1.0 4.4E13 -0.31 16641.0/ ! PLOG /10.0 1.4E14 -0.42 17863.0/ ! CH3NH=CH2NH+H 1.300E+42 -9.24 41340.0 ! Dean/Bozzelli 2000 | (600-2500K) PLOG /0.1 1.6E36 -7.92 36342.0/ ! PLOG /1.0 1.3E42 -9.24 41340.0/ ! PLOG /10.0 2.3E44 -9.51 45244.0/ ! CH3NH+H=CH2NH+H2 7.200E+08 1.500 -894.0 ! Dean/Bozzelli 2000 | CH3NH+O=CH2NH+OH 5.000E+08 1.500 -894.0 ! Dean/Bozzelli 2000 | CH3NH+OH=CH2NH+H2O 3.600E+06 2.000 -1192.0 ! Dean/Bozzelli 2000 | CH3NH+CH3=CH2NH+CH4 2.400E+06 1.870 -1113.0 ! Dean/Bozzelli 2000 | ! CH3+NH2=CH2NH+H2 4.800E+11 -0.20 19403.0 ! Dean/Bozzelli 2000 PLOG /0.1 2.1E11 -0.10 19095.0/ ! PLOG /1.0 4.8E11 -0.20 19403.0/ ! PLOG /10.0 2.9E12 -0.40 20506.0/ ! CH2NH+H=H2CN+H2 2.400E+08 1.50 7322.0 ! Dean/Bozzelli 2000 | CH2NH+H=HCNH+H2 3.000E+08 1.50 6130.0 ! Dean/Bozzelli 2000 | CH2NH+O=H2CN+OH 1.700E+08 1.50 4630.0 ! Dean/Bozzelli 2000 | CH2NH+O=HCNH+OH 2.200E+08 1.50 5404.0 ! Dean/Bozzelli 2000 | CH2NH+O=CH2O+NH 1.700E+06 2.08 0.0 ! Dean/Bozzelli 2000 | CH2NH+OH=H2CN+H2O 1.200E+06 2.00 -89.0 ! Dean/Bozzelli 2000 | CH2NH+OH=HCNH+H2O 2.400E+06 2.00 457.0 ! Dean/Bozzelli 2000 | CH2NH+CH3=H2CN+CH4 8.200E+05 1.87 7123.0 ! Dean/Bozzelli 2000 | CH2NH+CH3=HCNH+CH4 5.300E+05 1.87 9687.0 ! Dean/Bozzelli 2000 | CH2NH+NH2=H2CN+NH3 9.200E+05 1.94 4441.0 ! Dean/Bozzelli 2000 | CH2NH+NH2=HCNH+NH3 1.800E+06 1.94 6090.0 ! Dean/Bozzelli 2000 | CH2-1+NH3=CH2NH2+H 1.000E+14 0.00 00000.0 ! Tian et al.; estimated; PROCI 32 (2009) 311–318 CH2-1+NH2=CH2NH+H 3.000E+13 0.00 00000.0 ! Tian et al.; estimated; PROCI 32 (2009) 311–318 CH3+NH=CH2NH+H 4.000E+13 0.00 00000.0 ! Dean/Bozzelli 2000 | ! HCNH=HCN+H 6.100E+28 -5.69 2.427E+04 ! Dean/Bozzelli 2000 PLOG /0.1 7.70E25 -5.20 21986.0/ ! PLOG /1.0 6.10E28 -5.69 24271.0/ ! PLOG /10.0 6.20E26 -4.77 24818.0/ ! HCNH+H=H2CN+H 2.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+H=HCN+H2 2.400E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+O=HNCO+H 7.000E+13 0.00 0.000E+00 ! Dean/Bozzelli 2000 HCNH+O=HCN+OH 1.700E+08 1.50 -8.940E+02 ! Dean/Bozzelli 2000 HCNH+OH=HCN+H2O 1.200E+06 2.00 -1.192E+03 ! Dean/Bozzelli 2000 HCNH+CH3=HCN+CH4 8.200E+05 1.87 -1.113E+03 ! Dean/Bozzelli 2000 ! !----------- Chemiluminescence OH* MECHANISM ---------------------------------- H+O+M=OH*+M 1.500E+13 0.00 5.975E+03 ! T. Kathrotia 2010 H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/HE/0.35/CO/0.75/CH4/3.0/ ! Griffith & Barnard CH+O2=OH*+CO 1.800E+11 0.00 0.000E+00 ! T.Kathrotia 2011 HCO+O=OH*+CO 2.890E+11 0.00 4.609E+02 ! T.Kathrotia 2011 OH*=OH 1.450E+06 0.00 0.000E+00 ! T.Kathrotia 2011 OH*+O2=OH+O2 2.100E+12 0.50 -4.824E+02 ! T.Kathrotia 2011 OH*+H2=OH+H2 2.950E+12 0.50 -4.543E+02 ! T.Kathrotia 2011 OH*+N2=OH+N2 1.080E+11 0.50 -1.243E+02 ! T.Kathrotia 2011 OH*+AR=OH+AR 1.690E+12 0.00 4.137E+03 ! T.Kathrotia 2011 OH*+H2O=OH+H2O 5.930E+12 0.50 -8.608E+02 ! T.Kathrotia 2011 OH*+CO2=OH+CO2 2.750E+12 0.50 -9.680E+02 ! T.Kathrotia 2011 OH*+CO=OH+CO 3.230E+12 0.50 -7.881E+02 ! T.Kathrotia 2011 OH*+OH=OH+OH 6.010E+12 0.50 -7.652E+02 ! T.Kathrotia 2011 OH*+H=OH+H 1.310E+12 0.50 -1.674E+02 ! T.Kathrotia 2011 OH*+CH4=OH+CH4 3.360E+12 0.50 -6.360E+02 ! T.Kathrotia 2011 ! !--------------------------------------------------------------------------------! !!-------------------------------------------------------------------------------! !!--------------------REACTIONS related with N-Heptane [n-C7H16]-----------------! !!-------------------------------------------------------------------------------! ! Anderlohr et al.;Combustion and Flame 156 (2009) 505–521 / Zhao et al.; Energy 165 (2018) 727-738 ! Zheng and Lv; Applied Energy 147 (2015) 59–66 / !!CH2CHO+NO2=CH2CO+HONO 8.90E+12 0.00 -1.590E+02 ! Mendiara 2009 !!CH3CO+NO2=>CH3+CO2+NO 1.50E+13 0.00 0.000E+00 ! Mendiara 2009 ! !C2H5+NO2=C2H5O+NO 1.36E+13 0.00 0.000E+00 ! C2H5+NO2=C2H5O+NO 5.60E+14 -0.50 0.000E+00 ! = CH3+NO2=CH3O+NO / Matsugi et al. 2017; J. Phys. Chem. A 2017, 121, 4218−4224 C2H5O+NO2=CH3CHO+HONO 4.00E+11 0.00 0.000E+00 ! Dagaut 1999; Combust. Sci. and Tech.1999,Vol 148, pp 27-57 C2H5O2+NO=C2H5O+NO2 4.00E+12 0.00 -3.580E+02 ! C2H5O+NO=CH3CHO+HNO 1.30E+14 -0.70 0.000E+00 ! Dagaut 1999; Combust. Sci. and Tech.1999,Vol 148, pp 27-57 ! N-C7H16+NO2=C7H15-R1+HONO 4.40E+13 0.00 3.110E+04 ! alpha x 2 (see paper)/ Anderlohr et al. / Combustion and Flame 156 (2009) 505–521 N-C7H16+NO2=C7H15-R2+HONO 1.16E+13 0.00 2.810E+04 ! beta x 2 (see paper)/Anderlohr et al. / Combustion and Flame 156 (2009) 505–521 N-C7H16+NO2=C7H15-R3+HONO 1.86E+14 0.00 2.580E+04 ! gamma x 2 (see paper)/Anderlohr et al. / Combustion and Flame 156 (2009) 505–521 N-C7H16+NO2=C7H15-R4+HONO 5.80E+12 0.00 2.810E+04 ! 1st=R2 /Anderlohr et al. / Combustion and Flame 156 (2009) 505–521 !N-C7H16+NO2=C7H15-R4+HONO 9.30E+13 0.00 2.580E+04 ! =R3 /Anderlohr et al. / Combustion and Flame 156 (2009) 505–521 C7H15-R1+NO2=C7H15O-O1+NO 4.00E+13 -0.20 0.000E+00 ! C7H15-R2+NO2=C7H15O-O2+NO 4.00E+13 -0.20 0.000E+00 ! C7H15-R3+NO2=C7H15O-O3+NO 4.00E+13 -0.20 0.000E+00 ! C7H15-R4+NO2=C7H15O-O4+NO 4.00E+13 -0.20 0.000E+00 ! C7H15O2-P1+NO=C7H15O-O1+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O2-P2+NO=C7H15O-O2+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O2-P3+NO=C7H15O-O3+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O2-P4+NO=C7H15O-O4+NO2 4.70E+12 0.00 -3.580E+02 ! ! !--------------------O2QOOH + NO reaction testing-------------------------------! Zhao et al.; Energy 165 (2018) 727-738 C7H15O4-HP1P2+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! Experimental and modeling study of the mutual oxidation of C7H15O4-HP1P3+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! N-Pentane and nitrogen dioxide at low and high temperatures C7H15O4-HP1P4+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! in a jet stirred reactor C7H15O4-HP1P5+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP2P1+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP2P3+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP2P4+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP2P5+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP2P6+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P1+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P2+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P4+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P5+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P6+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP3P7+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP4P1+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP4P2+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! C7H15O4-HP4P3+NO=>OH+CH2O+CH2O+C2H4+C3H6+NO2 4.70E+12 0.00 -3.580E+02 ! END