!----------------------------------------------------------------------------------------------------! ! REACTION MECHANISM OF: ! ! ! ! Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene ! ! flames ! ! ! ! References for this mechanism: ! ! A. Nawdiyal, N. Hansen, T. Zeuch, L. Seidel, F. Mauß, ! ! Experimental and modelling study of speciation and benzene formation pathways in premixed 1-hexene ! ! flames, ! ! Proceedings of the Combustion Institute, Volume 35, Issue 1, 2015, Pages 325-332, ! ! ISSN 1540-7489, http://dx.doi.org/10.1016/j.proci.2014.06.047. ! ! (http://www.sciencedirect.com/science/article/pii/S1540748914002053) ! ! Abstract: ! ! An existing detailed and broadly validated kinetic scheme is augmented to capture the flame ! ! chemistry of 1-hexene under stoichiometric and fuel rich conditions including benzene formation ! ! pathways. In addition, the speciation in a premixed stoichiometric 1-hexene flame ! ! (flat-flame McKenna-type burner) has been studied under a reduced pressure of 20–30 mbar applying ! ! flame-sampling molecular-beam time-of-flight mass spectrometry and photoionization by tunable ! ! vacuum-ultraviolet synchrotron radiation. Mole fraction profiles of 40 different species have been ! ! measured and validated against the new detailed chemical reaction model consisting of 275 species ! ! and 3047 reversible elementary reactions. A good agreement of modelling results with the ! ! experimentally observed mole fraction profiles has been found under both stoichiometric and fuel ! ! rich conditions providing a sound basis for analyzing benzene formation pathways during 1-hexene ! ! combustion. The analysis clearly shows that benzene formation via the fulvene intermediate is a ! ! very important pathway for 1-hexene. ! ! !----------------------------------------------------------------------------------------------------! ! ! ! NAME IN THE MECHANISM FOR THE FUEL MOLECULES: ! ! 1-hexene : C6H12-D1 ! ! Fulvene : FC6H6 ! ! ! !----------------------------------------------------------------------------------------------------! ! Changes to the reaction mechanism after publication ! 2015-05-01: Lars Seidel: Updates in the format to improve readability in Open Smoke ! 2015-05-03: Lars Seidel: Small format updates to make sure that other parsers can read the mechanism ELEMENTS C H O N AR END SPECIES C AR A1 A1- A1C2H A1C2H-M A1CH2 A1CH2OH A1CH3 A1CHO A1CO C-2-C4H8 CYC6H4 CH2CH2COCH3 C2H C2H2 C2H3 C2H4 C2H4O1-2 C2H4O2H C2H5 C2H5CHO C2H5CO C2H5COCH2 C2H5O C2H5OH C2H5O2 C2H5O2H C2H6 C2O C3H2 C3H3 C3H4 C3H4P C3H5 C3H6 C3H6CHO-1 C3H6COCH3-1 C3H8 C4H C4H10 C4H2 C4H4 C4H6 C4H612 C4H8-1 C4H8-2 C4H9-1 C4H9-2 C5H2 C5H3 OCYC5H4 OHCYC5H4- CYC5H5- OCYC5H5 CYC5H6 I-A-C5H10 I-A-C5H9P I-A-C5H9S I-A-C5H8 C6H C6H10 C6H2 C6H3 C6H4-1 OA1 OHA1 C6H6-1 C6H8 C6H9-1 C6H9-2 CH CH2-1 CH2-3 CH2CH2OH CH2CH2CHO CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3CHCO CH3CHOH CH3CO CH3O CH3O2 CH3O2H CH3OH CH4 CO CO2 H H2 H2C4O H2O H2O2 HCCO HCO HO2 HO2CHO HOCHO HOCH2O OHA1CH3-O I-C3H7 N-C3H7CO N-C3H7CHO I-C4H3 I-C4H5 I-C4H9 I-C4H10 I-C6H5 I-C6H7 N-C3H7 N-C3H7O N-C3H7O2 N-C3H7O2H N-C4H3 N-C4H5 N-C6H7 O O2 O2CHO OCHO OA1CH3-O OH TOLA2 N-C6H5 C-C6H7 A1C2H2-R1 A1C2H2-R2 A1C2H-O N2 C3H5O C2H3CHO T-C4H9 CH3CO3 CH3CO3H I-C3H7O I-C3H7O2 I-C3H7O2H I-C4H9O2 I-C4H9O2H T-C4H9O2 T-C4H9O2H I-C4H8 I-C4H9O I-C3H7CHO I-C4H7 C2H3CO CH3CO2 T-C4H9O I-C4H7O I-C4H8O2H-I I-C4H8O2H-T CC4H8O I-C4H8O C3H5-T I-C4H7OH I-C3H5CHO CH3COCH2 I-C4H6OH I-C4H7CO CH3COCH3 I-C3H5CO T-C3H6OH T-C4H8O2H-I I-C4H8OH IO2C4H8OH !Soot A1C2HAC A2 A2-X A2R5 A2R5- A2R5C2H A3R5 A3R5- ANC2HAC A2R5C2H- A1CH3-M OA1CH3-M OHA1CH3-M A1M1OH3- C5H11-1 C4H7P-1 C4H7S-1 FC6H6 !Fulvene !---------------------------------------------------------! !cylohexane Species !---------------------------------------------------------! CYC6H11 CYC6H10 CYC6H9 CYC6H8 CYC6H7 CYC6H12 !---------------------------------------------------------! !1-hexene species !---------------------------------------------------------! C4H5O-D1K4R4 C4H5O-D1K3R4 C4H6O-D1K3 C4H6O-D1K4 C5H7-D1D4R3 C5H7O-D1K3R5 C5H7O-D1K5R5 C5H7O-D1K4R5 C5H8-D1D3 C5H8-D1D4 C5H8O-D1K5 C5H9-D1R3 C5H9-D1R4 C5H9-D1R5 C5H10-1 C5H10-2 C5H11-2 C5H11-3 C6H9-D1D3R6 C6H9-D1D3R5 C6H9-D1D5R3 C6H10-D1D3 C6H10-D1D4 C6H10O-D1E45 C6H10O-D1E35 C6H10O-D1E34 C6H10O-D1E36 C6H10O-D1E46 C6H10O-D1E56 C6H10O3-D1K3HP4 C6H10O3-D1K3HP5 C6H10O3-D1K3HP6 C6H10O3-D1K4HP3 C6H10O3-D1K4HP5 C6H10O3-D1K4HP6 C6H10O3-D1K5HP3 C6H10O3-D1K5HP4 C6H10O3-D1K5HP6 C6H10O3-D1K6HP3 C6H10O3-D1K6HP4 C6H10O3-D1K6HP5 C6H11-D1R3 C6H11-D1R4 C6H11-D1R5 C6H11-D1R6 C6H11O-D1O3 C6H11O-D1O4 C6H11O-D1O5 C6H11O-D1O6 C6H11O2-D1P3 C6H11O2-D1P4 C6H11O2-D1P5 C6H11O2-D1P6 C6H11O2-D1HP3R4 C6H11O2-D1HP3R5 C6H11O2-D1HP3R6 C6H11O2-D1HP4R3 C6H11O2-D1HP4R5 C6H11O2-D1HP4R6 C6H11O2-D1HP5R3 C6H11O2-D1HP5R4 C6H11O2-D1HP5R6 C6H11O2-D1HP6R3 C6H11O2-D1HP6R4 C6H11O2-D1HP6R5 C6H11O2H-D1HP3 C6H11O2H-D1HP4 C6H11O2H-D1HP5 C6H11O2H-D1HP6 C6H11O4-D1HP3P4 C6H11O4-D1HP3P5 C6H11O4-D1HP3P6 C6H11O4-D1HP4P3 C6H11O4-D1HP4P5 C6H11O4-D1HP4P6 C6H11O4-D1HP5P3 C6H11O4-D1HP5P4 C6H11O4-D1HP5P6 C6H11O4-D1HP6P3 C6H11O4-D1HP6P4 C6H11O4-D1HP6P5 C6H12-D1 END REACTIONS !--------------------------------------------------------------------------------------! !THE "BASE" MECHANISM START HERE, BASED ON HOYERMANN MECHANISM !--------------------------------------------------------------------------------------! !"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/ ! 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 ! CEC92 LOW / 1.07E+24 -1.80 0.000E+00 / TROE / 0.42 2.370E+03 1.000E+00 1.000E+15 / H2O/6.0/H2/1.0/CO2/1.5/CO/0.75/CH4/0.7/AR/0.35/N2/0.01/O2/0.40/ 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 0.900E+13 0.00 0.000E+00 ! MOD TZ !--------------------------------------------------------------------------------------! !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 1.300E+04 3.00 8.981E+03 ! BAU92 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 16.49E+03 ! 1994DIA/LIN3923-3927 CH3+C2H2=C3H4+H 51.59E+05 0.86 22.15E+03 ! 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 1350.00 ! GRI 3.0 CH2CO+H=HCCO+H2 5.000E+13 0.00 8000.00 CH2CO+O=HCCO+OH 1.000E+13 0.00 8000.00 CH2CO+OH=HCCO+H2O 7.500E+12 0.00 2000.00 CH+CH2O=CH2CO+H 9.460E+13 0.00 -5150.00 CH2CO+CH3=C2H5+CO 5.000E+12 0.00 0000.00 !--------------------------------------------------------------------------------------! !C2H3 REACTIONS !--------------------------------------------------------------------------------------! C2H3(+M)=C2H2+H(+M) 2.100E+14 0.00 3.974E+04 ! Baulch CEC 1992 LOW / 1.187E+42 -7.50 4.550E+04 / TROE / 0.65 1.00E+40 1.000E+00 1.000E+15 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+C2H3=C2H2+H2 1.200E+13 0.00 0.000E+00 ! BAU92 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 !--------------------------------------------------------------------------------------! !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 4.016E+04 ! 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 4.560E+04 ! Miller/Klipp see Leplat 2011 LOW / 1.96E+32 -4.67 43398.00/ TROE/ 0.55 1E+15 1E-15 1E+15/ !--------------------------------------------------------------------------------------! !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 5.400E+14 0.00 1.502E+04 ! BAU92 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 !--------------------------------------------------------------------------------------! !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 !Additional reactions CH3CHO=CH3CO+H 5.000E+14 0.00 87900.00 ! CEC 1992 CH3CHO=CH4+CO 1.000E+15 0.00 85000.00 ! Yasunaga 2008 CH3CHO=CH2CO+H2 3.000E+14 0.00 84000.00 ! CEC 1992 CH3CHO+OH=CH2CHO+H2O 1.720E+05 2.40 815.00 ! Taylor 1996 CH3CHO+CH3=CH2CHO+CH4 6.000E+12 0.00 11000.00 ! Yasunaga 2008 CH3CHO+HO2=CH2CHO+H2O2 1.00E+12 0.00 14000.00 ! 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 C2H4+OH(+M)=CH2CH2OH(+M) 5.420E+12 0.00 0.000E+00 ! LOW / 1.19E27 -3.1 0.0 / CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2CH2OH=CH3CHO+H 3.000E+13 0.0 38000.0 !Batin Leclerc CH2CH2OH+M=CH3CHO+H+M 5.000E+13 0.0 21860.0 !Konnov CH2CH2OH+O2=CH3CHO+HO2 8.400E+15 -1.20 0.0 !Konnov CH2CH2OH+OH=CH3CHO+H2O 1.500E+13 0.0 0.0 CH2CH2OH+O=CH3CHO+OH 9.040E+13 0.0 0.0 !--------------------------------------------------------------------------------------! !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 LARS 2012-02-06 !--------------------------------------------------------------------------------------! C2H5OH(+M)=CH3+CH2OH(+M) 5.940E+23 -1.68 91163.00 ! 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 66136.00 ! 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 91007.00 ! 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 96005.00 ! 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 -576.00 ! Xu 2007 C2H5OH+OH=CH3CHOH+H2O 1.310E+05 2.43 -1457.00 ! Xu 2007 C2H5OH+OH=C2H5O+H2O 2.810E+02 2.97 -580.00 ! Xu 2007 C2H5OH+H=CH2CH2OH+H2 1.880E+03 3.20 7150.00 ! Park 2003 C2H5OH+H=CH3CHOH+H2 1.790E+05 2.53 3420.00 ! Park 2003 C2H5OH+H=C2H5O+H2 5.550E-23 10.60 -4459.00 !Park 2003 C2H5OH+O=CH2CH2OH+OH 9.690E+02 3.23 4658.00 ! Wu 2007 C2H5OH+O=CH3CHOH+OH 1.450E+05 2.41 876.00 ! Wu 2007 C2H5OH+O=C2H5O+OH 1.460E-03 4.73 1727.00 ! Wu 2007 C2H5OH+CH3=CH2CH2OH+CH4 3.300E+02 3.30 12291.00 ! Xu 2004 C2H5OH+CH3=CH3CHOH+CH4 2.000E+01 3.37 7635.00 ! Xu 2004 C2H5OH+CH3=C2H5O+CH4 2.000E+00 3.57 7722.00 ! Xu 2004 C2H5OH+HO2=CH3CHOH+H2O2 8.200E+03 2.55 10750.00 ! Marinov 1999 C2H5OH+HO2=CH2CH2OH+H2O2 1.230E+04 2.55 15750.00 ! Marinov 1999 C2H5OH+HO2=C2H5O+H2O2 2.500E+12 0.00 24000.00 ! Marinov 1999 !--------------------------------------------------------------------------------------! ! 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) (1-hexene 11.03.13)doubled 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 C3H5+CH3O=CH2O+C3H6 3.011E+13 0.00 0.000E+00 ! TSA91 !add but show no influence 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 ! SEE KARBACHER C3H5O=H+C2H3CHO 1.000E+15 0.00 2.160E+04 ! SEE KARBACHER C3H5O=HCO+C2H4 1.000E+15 0.00 2.160E+04 ! 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 5.000E+13 0.00 7.994E+04 ! HID92 H+C3H6=C3H5+H2 1.700E+05 2.50 2.484E+03 ! TSA91 OH+C3H6=C3H5+H2O 8.000E+12 0.00 0.000E+00 ! SCH85 (SEE ZEUCH 2003, P215) O+C3H6=OH+C3H5 1.000E+09 1.50 5.828E+03 ! BAU92 CH3+C3H6=CH4+C3H5 2.210E+00 3.50 5.661E+03 ! TSA91 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 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 9.600E+13 0.00 3.100E+04 ! WES88 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+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 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'08 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 CH3+C4H10=>CH4+C4H9-1 1.300E+12 0.00 1.161E+04 ! WES88 CH4+C4H9-1=>CH3+C4H10 1.010E+13 0.00 1.856E+04 ! WES88 CH3+C4H10=>CH4+C4H9-2 8.000E+11 0.00 9.506E+03 ! WES88 CH4+C4H9-2=>CH3+C4H10 6.240E+12 0.00 1.646E+04 ! WES88 C4H10+O2=>HO2+C4H9-1 2.500E+13 0.00 4.901E+04 ! WES88 HO2+C4H9-1=>C4H10+O2 2.500E+12 0.00 -2.197E+03 ! WES88 C4H10+O2=>HO2+C4H9-2 4.000E+13 0.00 4.760E+04 ! WES88 HO2+C4H9-2=>C4H10+O2 4.070E+12 0.00 -3.630E+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 1.100E+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 CH3+C2H3=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! TSA86 !--------------------------------------------------------------------------------------! ! 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/ !--------------------------------------------------------------------------------------! ! 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 1.400E+12 0.00 10000.0 !--------------------------------------------------------------------------------------! !Fulvene Pathway !--------------------------------------------------------------------------------------! FC6H6=A1 7.590E+13 0.00 73852.0 !Melius,Miller'92 FC6H6+H=A1+H 3.000E+12 0.50 2000.0 !Marinov'97 C3H3+C3H5=FC6H6+H+H 5.562E+20 -2.535 1692.0 !Marinov'97 C3H3+C3H3=FC6H6 4.50E+12 0.00 0.000 !Pope (Sandia) Proceeding of the Comb. Inst. 2000 N-C4H3+C2H3=FC6H6 4.00E12 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 N-C4H5+C2H=FC6H6 4.00E12 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 I-C4H3+C2H3=FC6H6 1.00E13 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 I-C4H5+C2H=FC6H6 1.00E13 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 !--------------------------------------------------------------------------------------! !REACTIONS TO BUILD UP C6H8 !--------------------------------------------------------------------------------------! 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 !TAN78 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 !RRKM 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 41.33E+03 !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(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 !FRE97 N-C4H5 + C2H2 = N-C6H7 1.100E+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/ 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 !FRE97 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 7.400E+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 !--------------------------------------------------------------------------------------! I-C4H7+CH3=I-A-C5H10 1.999E+13 0.00 0.000E+00 !1973TSA929 C4H7S-1+CH3=I-A-C5H10 5.000E+12 0.00 0.000E+00 !1973TSA929 decreased by 4x I-A-C5H10+H=I-A-C5H9P+H2 1.000E+12 0.00 3.903E+03 !class6 i-pentane I-A-C5H10+H=I-A-C5H9S+H2 1.000E+12 0.00 3.903E+03 !class6 i-pentane I-A-C5H10+OH=I-A-C5H9P+H2O 1.000E+12 0.00 1.231E+03 I-A-C5H10+OH=I-A-C5H9S+H2O 1.000E+12 0.00 1.231E+03 I-A-C5H10+O=I-A-C5H9P+OH 1.000E+12 0.00 4.003E+03 I-A-C5H10+O=I-A-C5H9S+OH 1.000E+12 0.00 4.003E+03 I-A-C5H10+CH3=I-A-C5H9P+CH4 2.000E+11 0.00 7.290E+03 I-A-C5H10+CH3=I-A-C5H9S+CH4 2.000E+11 0.00 7.290E+03 I-A-C5H10+H=I-C4H8+CH3 3.160E+10 0.00 1.500E+03 I-A-C5H10+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+I-A-C5H10=CH2O+C4H8-1 2.000E+10 0.00 -1.050E+03 OH+I-A-C5H10=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 !FRE97RRKM 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 !RRKM 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 1.600E+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- 3.700E+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 1.600E+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 2.400E+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 1.600E+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 2.400E+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 1.100E+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 4.200E+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 C6H6-1 + H = N-C6H7 1.500E+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/ C6H6-1 + H = C-C6H7 4.700E+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 8.700E+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 2.400E+23 -6.94 3200.0 !FRE97 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 5.900E+20 -3.98 10500.0 !FRE97 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 4.000E+41 -8.09 19200.0 !FRE97 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 1.200E+60 -13.86 21000.0 !FRE97 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 8.700E+69 -17.01 24000.0 !FRE97 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 3.200E+51 -12.57 13500.0 !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 1.400E+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 4.000E+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 5.600E+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 4.700E+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 4.700E+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/ !--------------------------------------------------------------------------------------! !BENZOL TOLUOL CHEMIE !--------------------------------------------------------------------------------------! A1CH3=CH3+A1- 1.500E+13 0.00 7.260E+04 REV / 1.243E+02 2.30 -3.141E+04 / O2+A1CH3=HO2+A1CH2 1.500E+14 0.00 4.140E+04 REV / 1.681E+13 -0.26 -1.141E+02 / OH+A1CH3=H2O+A1CH2 1.100E+13 0.00 2.583E+03 REV / 5.527E+12 -0.10 3.078E+04 / H+A1CH3=H2+A1CH2 7.000E+13 0.00 8.235E+03 REV / 6.852E+11 0.22 2.049E+04 / H+A1CH3=CH3+A1 1.200E+13 0.00 5.148E+03 REV / 2.971E+07 1.37 1.344E+04 / O+A1CH3=H+OA1CH3-O 7.300E+12 0.00 3.418E+03 REV / 3.660E+16 -0.78 1.792E+04 / CH3+A1CH3=CH4+A1CH2 5.160E+11 0.00 9.500E+03 REV / 5.622E+13 -0.60 2.474E+04 / A1-+A1CH3=A1+A1CH2 2.100E+12 0.00 4.400E+03 REV / 1.623E+15 -0.76 2.475E+04 / OHA1+A1CH2=OA1+A1CH3 1.050E+11 0.00 9.500E+03 REV / 1.384E+11 0.31 1.453E+04 / OHA1CH3-O+A1CH2=OA1CH3-O+A1CH3 1.050E+11 0.00 9.500E+03 REV / 1.250E+11 0.58 1.252E+04 / O+A1CH2=H+A1CHO 2.500E+14 0.00 0.000E+00 REV / 1.754E+15 0.02 6.560E+04 / O+A1CH2=CH2O+A1- 8.000E+13 0.00 0.000E+00 REV / 5.284E+07 1.80 5.853E+04 / HO2+A1CH2=H+OH+A1CHO 2.500E+14 0.00 0.000E+00 REV / 3.133E+11 0.86 -2.023E+03 / HO2+A1CH2=OH+CH2O+A1- 8.000E+13 0.00 0.000E+00 REV / 3.022E+03 2.64 -9.089E+03 / A1CH2+A1CH2=TOLA2 2.100E+11 0.40 0.000E+00 REV / 7.145E+16 -0.21 6.610E+04 / OH+A1CH2=A1CH2OH 6.000E+13 0.00 0.000E+00 REV / 2.095E+23 -1.48 8.591E+04 / O2+A1CH2OH=H+HO2+A1CHO 2.000E+14 0.00 4.140E+04 REV / 2.914E+07 1.07 -3.093E+04 / OH+A1CH2OH=H+H2O+A1CHO 8.430E+12 0.00 2.583E+03 REV / 4.809E+06 1.23 -3.419E+01 / H+A1CH2OH=H+H2+A1CHO 8.000E+13 0.00 8.235E+03 REV / 7.128E+05 1.55 -1.033E+04 / H+A1CH2OH=CH2OH+A1 1.200E+13 0.00 5.148E+03 REV / 1.202E+04 1.90 1.635E+04 / A1CH2+A1CH2OH=H+A1CHO+A1CH3 1.200E+13 0.00 5.148E+03 REV / 1.561E+07 1.33 -2.567E+04 / A1-+A1CH2OH=H+A1+A1CHO 1.400E+12 0.00 4.400E+03 REV / 1.407E+09 0.57 -6.071E+03 / O2+A1CHO=HO2+A1CO 1.020E+13 0.00 3.895E+04 REV / 6.158E+08 0.84 7.642E+02 / OH+A1CHO=H2O+A1CO 1.710E+09 1.18 -4.470E+02 REV / 4.042E+05 2.19 3.108E+04 / H+A1CHO=H2+A1CO 5.000E+13 0.00 4.928E+03 REV / 1.846E+08 1.32 2.051E+04 / H+A1CHO=HCO+A1 1.200E+13 0.00 5.148E+03 REV / 2.924E+06 1.64 1.829E+04 / O+A1CHO=OH+A1CO 9.040E+12 0.00 3.080E+03 REV / 2.351E+07 1.27 1.692E+04 / A1CHO+A1CH2=A1CO+A1CH3 2.770E+03 2.81 5.773E+03 REV / 1.493E+00 3.91 9.101E+03 / CH3+A1CHO=CH4+A1CO 2.770E+03 2.81 5.773E+03 REV / 2.656E+00 3.32 2.434E+04 / A1-+A1CHO=A1+A1CO 7.010E+11 0.00 4.400E+03 REV / 2.919E+11 3.15 2.808E+04 / H+OA1CH3-O=OHA1CH3-O 2.500E+14 0.00 0.000E+00 REV / 8.121E+16 -0.74 8.893E+04 / OA1CH3-O=H+A1+CO 1.510E+11 0.00 4.390E+04 REV / 3.487E-03 3.22 -1.099E+02 / OH+OHA1CH3-O=H2O+OA1CH3-O 6.000E+12 0.00 0.000E+00 REV / 3.132E+12 0.48 3.123E+04 / H+OHA1CH3-O=H2+OA1CH3-O 1.150E+14 0.00 1.240E+04 REV / 9.376E+11 0.80 2.768E+04 / H+OHA1CH3-O=OH+A1CH3 2.210E+13 0.00 7.910E+03 REV / 2.532E+07 1.52 6.946E+03 / H+OHA1CH3-O=CH3+OHA1 1.200E+13 0.00 5.148E+03 REV / 9.758E+04 1.95 1.186E+04 / A1CO=A1-+CO 3.980E+14 0.00 2.940E+04 REV / 1.952E+06 1.91 2.565E+03 / C3H3+C4H612=H+A1CH3 5.500E+12 0.00 3.700E+03 REV / 6.666E+22 -1.237 4.675E+04 / C3H4P+N-C4H5=H+A1CH3 1.160E+12 0.000 3.700E+03 REV / 5.815E+21 -0.899 7.259E+04 / H+A1CH2=A1CH3 1.800E+14 0.000 0.000E+00 REV / 6.958E+16 -0.168 9.195E+04 / OH+A1=H+OHA1 5.000E+13 0.00 1.060E+04 REV / 7.454E+16 -0.94 9.979E+03 / O+A1=H+OA1 1.000E+14 0.00 4.530E+03 REV / 3.647E+14 -0.47 1.945E+04 / A1-+O2=O+OA1 8.400E+12 0.00 7.470E+03 OA1=CYC5H5-+CO 3.510E+11 0.00 4.390E+04 REV / 3.616E+00 2.09 1.584E+04 / H+OA1=CYC5H6+CO 8.000E+12 0.00 0.000E+00 REV / 6.138E+06 1.50 5.745E+04 / 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 REV / 1.038E+12 0.53 2.969E+04 / O+OHA1=OH+OA1 2.800E+13 0.00 7.352E+03 REV / 1.781E+11 0.47 2.290E+04 / OH+OHA1=OA1+H2O 1.200E+13 0.00 0.000E+00 REV / 6.937E+12 0.21 3.324E+04 / 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 REV / 5.806E+15 -0.524 3.734E+04 / CYC5H5- + OH = OHCYC5H4- + H 4.00E+12 0.0 0.0 H+CYC5H6=CYC5H5-+H2 1.200E+08 1.770 3.000E+03 REV / 5.525E+04 2.412 2.170E+04 / O+CYC5H6=OH+CYC5H5- 1.800E+13 0.000 3.080E+03 REV / 3.185E+09 0.585 2.004E+04 / OH+CYC5H6=CYC5H5-+H2O 3.430E+09 1.180 -4.470E+02 REV / 5.515E+07 1.502 3.420E+04 / OCYC5H5=N-C4H5+CO 2.500E+11 0.000 4.390E+04 REV / 8.236E-02 2.128 7.851E+02 / H+OCYC5H5=CH2O+C2H2+C2H2 3.000E+14 0.000 0.000E+00 REV / 6.854E-04 3.555 -1.219E+04 / O+OCYC5H5=N-C4H5+CO2 6.000E+13 0.000 0.000E+00 !--------------------------------------------------------------------------------------! !OHCYC5H4- / C5H40 !--------------------------------------------------------------------------------------! 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-C4H10 (ISO-BUTANE) FROM CURRAN (IC8_2E) !H.J. CURRAN, P. GAFFURI, W.J. PITZ, C.K. WESTBROOK, COMBUST. FLAME 129 (2002) 253-280 !--------------------------------------------------------------------------------------! I-C4H10 = CH3+I-C3H7 3.640E+87 -20.20 1.304E+05 !CURRAN02 I-C4H10 = T-C4H9+H 2.510E+98 -23.81 1.453E+05 !CURRAN02 I-C4H10 = I-C4H9+H 9.850E+95 -23.11 1.476E+05 !CURRAN02 I-C4H10+H = T-C4H9+H2 1.260E+14 0.00 7.300E+03 !CURRAN02 I-C4H10+H = I-C4H9+H2 1.000E+14 0.00 8.400E+03 !CURRAN02 I-C4H10+CH3 = T-C4H9+CH4 1.000E+11 0.00 7.900E+03 !CURRAN02 I-C4H10+CH3 = I-C4H9+CH4 8.200E+12 0.00 1.420E+04 !CURRAN02 I-C4H10+OH = T-C4H9+H2O 5.730E+10 0.51 6.300E+01 !CURRAN02 I-C4H10+OH = I-C4H9+H2O 2.290E+08 1.53 7.760E+02 !CURRAN02 I-C4H10+C2H5 = I-C4H9+C2H6 1.510E+12 0.00 1.040E+04 !CURRAN02 I-C4H10+C2H5 = T-C4H9+C2H6 1.000E+11 0.00 7.900E+03 !CURRAN02 I-C4H10+HO2 = I-C4H9+H2O2 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+HO2 = T-C4H9+H2O2 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+O = T-C4H9+OH 1.100E+13 0.00 3.280E+03 !CURRAN02 I-C4H10+O = I-C4H9+OH 3.200E+13 0.00 5.760E+03 !CURRAN02 I-C4H10+CH3O = I-C4H9+CH3OH 4.800E+11 0.00 7.000E+03 !CURRAN02 I-C4H10+CH3O = T-C4H9+CH3OH 1.900E+10 0.00 2.800E+03 !CURRAN02 I-C4H10+O2 = I-C4H9+HO2 1.800E+14 0.00 4.600E+04 !CURRAN02 I-C4H10+O2 = T-C4H9+HO2 2.040E+13 0.00 4.135E+04 !CURRAN02 I-C4H10+I-C4H9 = T-C4H9+I-C4H10 2.500E+10 0.00 7.900E+03 !CURRAN02 I-C4H10+CH3O2 = I-C4H9+CH3O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+CH3CO3 = I-C4H9+CH3CO3H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+I-C3H7O2 = I-C4H9+I-C3H7O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+I-C4H9O2 = I-C4H9+I-C4H9O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+T-C4H9O2 = I-C4H9+T-C4H9O2H 2.550E+13 0.00 2.046E+04 !CURRAN02 I-C4H10+CH3O2 = T-C4H9+CH3O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+CH3CO3 = T-C4H9+CH3CO3H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+I-C3H7O2 = T-C4H9+I-C3H7O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+I-C4H9O2 = T-C4H9+I-C4H9O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 I-C4H10+T-C4H9O2 = T-C4H9+T-C4H9O2H 2.800E+12 0.00 1.600E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H9 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H9 = C3H6+CH3 9.504E+11 0.773 3.070E+04 !YASUNAGA 2011 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 !CURRAN02 I-C4H9+HO2 = I-C4H9O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+I-C4H9 = CH3O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H9O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H9O = CH2O+I-C3H7 2.000E+14 0.00 1.750E+04 !CURRAN02 I-C4H9O+O2 = I-C3H7CHO+HO2 1.930E+11 0.00 1.660E+03 !CURRAN02 I-C4H9O = I-C3H7CHO+H 4.000E+14 0.00 2.150E+04 !CURRAN02 I-C4H9O+HO2 = I-C3H7CHO+H2O2 1.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H9O+OH = I-C3H7CHO+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 I-C4H9O+CH3 = I-C3H7CHO+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 I-C4H9O+O = I-C3H7CHO+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H9O+H = I-C3H7CHO+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H9O2 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H9O2+C3H6 = I-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 !CURRAN02 I-C4H9O2+I-C4H8 = I-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-2 = I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-1 = I-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+C4H8-1 = I-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 I-C4H9O2+CH3CHO = I-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 I-C4H9O2+C2H3CHO = I-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 I-C4H9O2+HO2 = I-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 I-C4H9O2+H2O2 = I-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 !CURRAN02 I-C4H9O2+CH2O = I-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 !CURRAN02 I-C4H9O2+CH3O2 = I-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+CH3CO3 = I-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+I-C4H9O2 = O2+I-C4H9O+I-C4H9O 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+T-C4H9O2 = I-C4H9O+T-C4H9O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+HO2 = I-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 !CURRAN02 I-C4H9O2+CH3 = I-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+C2H5 = I-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+I-C4H9 = I-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+T-C4H9 = I-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+C3H5 = I-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2+I-C4H7 = I-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H9O2 = I-C4H8O2H-I 7.500E+10 0.00 2.440E+04 !CURRAN02 I-C4H9O2 = I-C4H8O2H-T 1.000E+11 0.00 2.410E+04 !CURRAN02 I-C4H9O2+C2H4 = I-C4H9O2H+C2H3 2.000E+11 0.00 6.000E+03 !CURRAN02 I-C4H9O2+CH4 = I-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 !CURRAN02 H2+I-C4H9O2 = H+I-C4H9O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 I-C4H9O2+C2H6 = I-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 !CURRAN02 I-C4H9O2+C3H8 = I-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 !CURRAN02 I-C4H9O2+C3H8 = I-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 !CURRAN02 I-C4H9O2+CH3OH = I-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 !CURRAN02 I-C4H9O2+C4H10 = I-C4H9O2H+C4H9-2 1.120E+13 0.00 1.770E+04 !CURRAN02 I-C4H9O2 = I-C4H9+O2 1.260E+20 -1.61 3.567E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H9O2H FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H9O2H = I-C4H9O+OH 1.500E+16 0.00 4.250E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H8O2H-I FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H8O2H-I = CC4H8O+OH 5.000E+10 0.00 1.525E+04 !CURRAN02 I-C4H8O2H-I = OH+CH2O+C3H6 8.451E+15 -0.68 2.917E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF CC4H8O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! CC4H8O+OH = CH2O+C3H5+H2O 5.000E+12 0.00 0.000E+00 !CURRAN02 CC4H8O+H = CH2O+C3H5+H2 3.510E+07 2.00 5.000E+03 !CURRAN02 CC4H8O+O = CH2O+C3H5+OH 1.124E+14 0.00 5.200E+03 !CURRAN02 CC4H8O+HO2 = CH2O+C3H5+H2O2 1.000E+13 0.00 1.500E+04 !CURRAN02 CC4H8O+CH3O2 = CH2O+C3H5+CH3O2H 1.000E+13 0.00 1.900E+04 !CURRAN02 CC4H8O+CH3 = CH2O+C3H5+CH4 2.000E+11 0.00 1.000E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H8O2H-T FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H8O2H-T = I-C4H8+HO2 1.018E+16 -1.15 1.882E+04 !CURRAN02 I-C4H8O2H-T = I-C4H8O+OH 4.000E+11 0.00 2.200E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H8 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H8+C3H5-T = I-C4H7+C3H6 7.940E+11 0.00 2.050E+04 !CURRAN02 I-C4H8 = C3H5-T+CH3 3.300E+21 -1.20 9.772E+04 !CURRAN02 I-C4H8 = I-C4H7+H 3.070E+55 -11.49 1.143E+05 !CURRAN02 I-C4H8+O = CH2CO+CH3+CH3 3.330E+07 1.76 7.600E+01 !CURRAN02 I-C4H8+H = I-C4H7+H2 3.400E+05 2.50 2.492E+03 !CURRAN02 I-C4H8+O = I-C4H7+OH 1.206E+11 0.70 7.633E+03 !CURRAN02 I-C4H8+OH = I-C4H7+H2O 5.200E+06 2.00 -2.980E+02 !CURRAN02 I-C4H8+O = I-C3H7+HCO 1.580E+07 1.76 -1.216E+03 !CURRAN02 I-C4H8+CH3O2 = I-C4H7+CH3O2H 1.928E+04 2.60 1.391E+04 !CURRAN02 I-C4H8+CH3 = I-C4H7+CH4 4.420E+00 3.50 5.675E+03 !CURRAN02 I-C4H8+HO2 = I-C4H7+H2O2 1.928E+04 2.60 1.391E+04 !CURRAN02 I-C4H8+C3H5 = I-C4H7+C3H6 7.940E+11 0.00 2.050E+04 !CURRAN02 I-C4H8+O2 = I-C4H7+HO2 1.444E+13 0.00 3.853E+04 !DAGAUT I-C4H7O+I-C4H8 = I-C4H7OH+I-C4H7 2.700E+11 0.00 4.000E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H8O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H8O = I-C3H7CHO 4.180E+13 0.00 5.272E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H7 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H7 = C3H4+CH3 1.230E+47 -9.74 7.426E+04 !CURRAN02 I-C4H7+O = I-C3H5CHO+H 6.030E+13 0.00 0.000E+00 !CURRAN02 CH3O2+I-C4H7 = CH3O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H7+HO2 = I-C4H7O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 I-C4H7+O2 = I-C3H5CHO+OH 2.470E+13 -0.45 2.302E+04 !CURRAN02 I-C4H7+O2 = CH3COCH2+CH2O 7.140E+15 -1.21 2.105E+04 !CURRAN02 I-C4H7+O2 = C3H4+CH2O+OH 7.290E+29 -5.71 2.145E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H7O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H7O = C3H5-T+CH2O 1.013E+18 -1.45 3.084E+04 !CURRAN02 I-C4H7O = C3H5+CH2O 1.013E+18 -1.45 3.084E+04 !CURRAN02 I-C4H7O+H2 = I-C4H7OH+H 9.050E+06 2.00 1.783E+04 !CURRAN02 I-C4H7O+CH2O = I-C4H7OH+HCO 1.150E+11 0.00 1.280E+03 !CURRAN02 I-C4H7O+O2 = I-C3H5CHO+HO2 3.000E+10 0.00 1.649E+03 !CURRAN02 I-C4H7O+HO2 = I-C3H5CHO+H2O2 3.000E+11 0.00 0.000E+00 !CURRAN02 I-C4H7O+CH3 = I-C3H5CHO+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O+O = I-C3H5CHO+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 I-C4H7O+OH = I-C3H5CHO+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O+H = I-C3H5CHO+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 I-C4H7O = I-C4H6OH 1.391E+11 0.00 1.560E+04 !CURRAN02 I-C4H7O = I-C3H5CHO+H 5.000E+13 0.00 2.910E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H7OH FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H7OH = I-C4H7O+H 5.969E+16 -0.56 1.059E+05 !CURRAN02 I-C4H7OH = I-C4H7+OH 7.310E+16 -0.41 7.970E+04 !CURRAN02 I-C4H7OH = I-C4H6OH+H 4.902E+16 -0.40 8.985E+04 !CURRAN02 I-C4H7OH+HO2 = I-C4H6OH+H2O2 7.922E+02 2.98 1.230E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C4H7CO FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C4H7CO = I-C4H7+CO 1.109E+17 -1.30 1.223E+04 !CURRAN02 I-C4H7CO = C3H5-T+CH2CO 1.814E+16 -0.96 4.726E+04 !CURRAN02 I-C4H7CO = C3H5+CH2CO 1.814E+16 -0.96 4.726E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C3H7O2 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! C2H4+I-C3H7O2 = C2H3+I-C3H7O2H 1.130E+13 0.00 3.043E+04 !CURRAN02 CH3OH+I-C3H7O2 = CH2OH+I-C3H7O2H 6.300E+12 0.00 1.936E+04 !CURRAN02 C2H3CHO+I-C3H7O2 = C2H3CO+I-C3H7O2H 2.800E+12 0.00 1.360E+04 !CURRAN02 CH4+I-C3H7O2 = CH3+I-C3H7O2H 1.120E+13 0.00 2.464E+04 !CURRAN02 H2+I-C3H7O2 = H+I-C3H7O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 C3H6+I-C3H7O2 = C3H5+I-C3H7O2H 3.240E+11 0.00 1.490E+04 !CURRAN02 I-C3H7O2 = I-C3H7+O2 2.803E+17 -0.62 3.604E+04 !CURRAN02 I-C3H7O2+I-C4H8 = I-C3H7O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 C4H8-2+I-C3H7O2 = C4H7S-1+I-C3H7O2H 3.200E+12 0.00 1.490E+04 !CURRAN02 C4H8-1+I-C3H7O2 = C4H7P-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 !CURRAN02 C4H8-1+I-C3H7O2 = C4H7S-1+I-C3H7O2H 1.400E+12 0.00 1.490E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C3H7CHO FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C3H7CHO = I-C3H7+HCO 1.129E+17 -0.03 7.976E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C3H5CHO FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C3H5CHO+OH = I-C3H5CO+H2O 2.690E+10 0.76 -3.400E+02 !CURRAN02 I-C3H5CHO+HO2 = I-C3H5CO+H2O2 1.000E+12 0.00 1.192E+04 !CURRAN02 I-C3H5CHO+CH3 = I-C3H5CO+CH4 3.980E+12 0.00 8.700E+03 !CURRAN02 I-C3H5CHO+O = I-C3H5CO+OH 7.180E+12 0.00 1.389E+03 !CURRAN02 I-C3H5CHO+O2 = I-C3H5CO+HO2 2.000E+13 0.00 4.070E+04 !CURRAN02 I-C3H5CHO+H = I-C3H5CO+H2 2.600E+12 0.00 2.600E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF I-C3H5CO FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! I-C3H5CO = C3H5+CO 2.060E+13 0.63 2.655E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF C3H5-T FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! C3H5-T = C2H2+CH3 2.163E+10 -8.31 4.511E+04 !CURRAN02 C3H5-T+O2 = C3H4+HO2 1.337E+06 1.61 -3.838E+02 !CURRAN02 C3H5-T+O2 = CH3COCH2+O 3.030E+11 0.29 1.099E+01 !CURRAN02 C3H5-T+O2 = CH2O+CH3CO 4.580E+16 -1.39 1.013E+03 !CURRAN02 C3H5-T+H = C3H4+H2 3.333E+12 0.00 0.000E+00 !CURRAN02 C3H5-T+CH3 = C3H4+CH4 1.000E+11 0.00 0.000E+00 !CURRAN02 C3H5-T = C3H4+H 3.508E+14 -0.44 4.089E+04 !CURRAN02 C3H5-T = C3H4P+H 1.075E+15 -0.60 3.849E+04 !CURRAN02 C3H5-T = C3H5 2.000E+13 0.00 47080 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 !CURRAN02 T-C3H6OH+O2 = CH3COCH3+HO2 2.230E+13 0.00 0.000E+00 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF T-C4H9 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! T-C4H9 = H+I-C4H8 8.300E+13 0.00 38.15E+03 !CURRAN02 T-C4H9+O2 = I-C4H8+HO2 7.500E-19 0.00 5.020E+03 !CURRAN02 T-C4H9+HO2 = T-C4H9O+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+T-C4H9 = CH3O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF T-C4H9O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! T-C4H9O = CH3COCH3+CH3 4.865E+14 -0.25 1.524E+04 !CURRAN02 T-C4H9O+O2 = I-C4H8O+HO2 8.100E+11 0.00 4.700E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF T-C4H9O2 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! T-C4H9O2+C3H6 = T-C4H9O2H+C3H5 3.240E+11 0.00 1.490E+04 !CURRAN02 T-C4H9O2+I-C4H8 = T-C4H9O2H+I-C4H7 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-2 = T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-1 = T-C4H9O2H+C4H7P-1 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H9O2+C4H8-1 = T-C4H9O2H+C4H7S-1 1.400E+12 0.00 1.490E+04 !CURRAN02 C2H4+T-C4H9O2 = C2H3+T-C4H9O2H 7.000E+11 0.00 1.711E+04 !CURRAN02 T-C4H9O2+CH4 = T-C4H9O2H+CH3 1.130E+13 0.00 2.046E+04 !CURRAN02 H2+T-C4H9O2 = H+T-C4H9O2H 3.010E+13 0.00 2.603E+04 !CURRAN02 T-C4H9O2+C2H6 = T-C4H9O2H+C2H5 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2+C3H8 = T-C4H9O2H+I-C3H7 2.000E+12 0.00 1.700E+04 !CURRAN02 T-C4H9O2+C3H8 = T-C4H9O2H+N-C3H7 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2+CH3OH = T-C4H9O2H+CH2OH 6.300E+12 0.00 1.936E+04 !CURRAN02 T-C4H9O2+CH3CHO = T-C4H9O2H+CH3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 T-C4H9O2+C2H3CHO = T-C4H9O2H+C2H3CO 2.800E+12 0.00 1.360E+04 !CURRAN02 T-C4H9O2+HO2 = T-C4H9O2H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 T-C4H9O2+H2O2 = T-C4H9O2H+HO2 2.400E+12 0.00 1.000E+04 !CURRAN02 T-C4H9O2+CH2O = T-C4H9O2H+HCO 1.300E+11 0.00 9.000E+03 !CURRAN02 T-C4H9O2+CH3O2 = T-C4H9O+CH3O+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+CH3CO3 = T-C4H9O+CH3CO2+O2 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+T-C4H9O2 = O2+T-C4H9O+T-C4H9O 1.400E+16 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+HO2 = T-C4H9O+OH+O2 1.400E-14 -1.61 1.860E+03 !CURRAN02 T-C4H9O2+CH3 = T-C4H9O+CH3O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+C2H5 = T-C4H9O+C2H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+I-C4H9 = T-C4H9O+I-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+T-C4H9 = T-C4H9O+T-C4H9O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+C3H5 = T-C4H9O+C3H5O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2+I-C4H7 = T-C4H9O+I-C4H7O 7.000E+12 0.00 -1.000E+03 !CURRAN02 T-C4H9O2 = T-C4H8O2H-I 9.000E+11 0.00 2.940E+04 !CURRAN02 T-C4H9O2+C4H10 = T-C4H9O2H+C4H9-2 1.120E+13 0.00 1.770E+04 !CURRAN02 T-C4H9O2+C4H10 = T-C4H9O2H+C4H9-1 1.700E+13 0.00 2.046E+04 !CURRAN02 T-C4H9O2 = T-C4H9+O2 4.897E+24 -2.51 3.746E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF T-C4H9O2H FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! T-C4H9O2H = T-C4H9O+OH 5.950E+15 0.00 4.254E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF T-C4H8O2H-I FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! T-C4H8O2H-I = I-C4H8+HO2 7.158E+19 -2.12 2.066E+04 !CURRAN02 T-C4H8O2H-I = I-C4H8O+OH 4.000E+11 0.00 2.200E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! CH3CO3 = CH3CO+O2 4.625E+19 -1.90 3.956E+04 !CURRAN02 CH3CO3+HO2 = CH3CO3H+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 H2O2+CH3CO3 = HO2+CH3CO3H 2.410E+12 0.00 9.936E+03 !CURRAN02 CH4+CH3CO3 = CH3+CH3CO3H 1.810E+11 0.00 1.848E+04 !CURRAN02 C2H4+CH3CO3 = C2H3+CH3CO3H 1.130E+13 0.00 3.043E+04 !CURRAN02 C2H6+CH3CO3 = C2H5+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 CH2O+CH3CO3 = HCO+CH3CO3H 1.990E+12 0.00 1.167E+04 !CURRAN02 C3H6+CH3CO3 = C3H5+CH3CO3H 3.240E+11 0.00 1.490E+04 !CURRAN02 CH3CHO+CH3CO3 = CH3CO+CH3CO3H 3.010E+12 0.00 1.193E+04 !CURRAN02 C3H8+CH3CO3 = I-C3H7+CH3CO3H 2.000E+12 0.00 1.700E+04 !CURRAN02 C3H8+CH3CO3 = N-C3H7+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+CH3CO3 = C4H9-1+CH3CO3H 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+CH3CO3 = C4H9-2+CH3CO3H 1.120E+13 0.00 1.770E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF CH3CO3 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! CH3CO3H = CH3CO2+OH 5.010E+14 0.00 4.015E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF CH3CO2 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! CH3CO2+M = CH3+CO2+M 4.400E+15 0.00 1.050E+04 !CURRAN02 !--------------------------------------------------------------------------------------! !REACTIONS OF C3H5O FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! C3H5O+O2 = C2H3CHO+HO2 1.000E+12 0.00 6.000E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !WADDINGTON MECHANISMS !--------------------------------------------------------------------------------------! 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 !--------------------------------------------------------------------------------------! ! ADDITIONAL BASE MECHANISM REACTIONS FOR LOW TEMPERATURE N-HEPTANE HOCH2O=OH+CH2O 1.643E+14 -0.10 2.189E+04 HOCH2O=H+HOCHO 1.000E+14 0.00 1.490E+04 HOCHO+M=CO+H2O+M 2.300E+13 0.00 5.000E+04 HOCHO+M=CO2+H2+M 1.500E+16 0.00 5.700E+04 HOCHO=OH+HCO 4.593E+18 -0.46 1.083E+05 OH+CH3CHO=CH3+HOCHO 3.000E+15 -1.08 0.000E+00 CH2O+OCHO=HCO+HOCHO 5.600E+12 0.00 1.360E+04 HO2+OCHO=O2+HOCHO 3.500E+10 0.00 -3.275E+03 H2O2+OCHO=HO2+HOCHO 2.400E+12 0.00 1.000E+04 OH+HOCHO=>H+CO2+H2O 2.620E+06 2.06 9.160E+02 OH+HOCHO=>OH+CO+H2O 1.850E+07 1.51 -9.620E+02 H+HOCHO=>H+CO2+H2 4.240E+06 2.10 4.868E+03 H+HOCHO=>OH+CO+H2 6.030E+13 -0.35 2.988E+03 CH3+HOCHO=>OH+CH4+CO 3.900E-07 5.80 2.200E+03 HO2+HOCHO=>OH+H2O2+CO 1.000E+12 0.00 1.192E+04 O+HOCHO=>OH+OH+CO 1.770E+18 -1.90 2.975E+03 O2CHO=HCO+O2 7.766E+26 -3.96 4.423E+04 C3H8+O2CHO=N-C3H7+HO2CHO 5.520E+04 2.55 1.648E+04 C3H8+O2CHO=I-C3H7+HO2CHO 1.475E+04 2.60 1.391E+04 C4H10+O2CHO=C4H9-1+HO2CHO 1.680E+13 0.00 2.044E+04 C4H10+O2CHO=C4H9-2+HO2CHO 1.120E+13 0.00 1.769E+04 CH2O+O2CHO=HCO+HO2CHO 1.990E+12 0.00 1.166E+04 HO2CHO=OH+OCHO 5.010E+14 0.00 4.015E+04 OCHO+M=H+CO2+M 2.443E+15 -0.50 2.650E+04 !--------------------------------------------------------------------------------------! ! ADDITIONAL LOW TEMPERATURE REACTIONS FOR THE BASE 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 REACTIONS !------------------------------------------------------------------------------------ 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 REACTIONS !----------------------------------------------------------------------------- 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 REACTIONS !----------------------------------------------------------------------------- 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 REACTIONS !----------------------------------------------------------------------------- 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 REACTIONS !----------------------------------------------------------------------------- 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 O2+N-C3H7CHO=HO2+N-C3H7CO 2.000E+13 0.500 4.220E+04 OH+N-C3H7CHO=H2O+N-C3H7CO 1.500E+13 0.000 0.000E+00 H+N-C3H7CHO=H2+N-C3H7CO 4.000E+13 0.000 4.200E+03 O+N-C3H7CHO=OH+N-C3H7CO 5.000E+12 0.000 1.790E+03 HO2+N-C3H7CHO=H2O2+N-C3H7CO 2.800E+12 0.000 1.360E+04 CH3+N-C3H7CHO=CH4+N-C3H7CO 1.700E+12 0.000 8.440E+03 CH3O+N-C3H7CHO=CH3OH+N-C3H7CO 1.150E+11 0.000 1.280E+03 CH3O2+N-C3H7CHO=CH3O2H+N-C3H7CO 1.000E+12 0.000 9.500E+03 N-C3H7CO=N-C3H7+CO 1.000E+11 0.000 9.600E+03 !C3 O2+C2H5CHO=HO2+C2H5CO 2.000E+13 0.500 4.220E+04 OH+C2H5CHO=H2O+C2H5CO 1.500E+13 0.000 0.000E+00 H+C2H5CHO=H2+C2H5CO 3.980E+13 0.000 4.200E+03 O+C2H5CHO=OH+C2H5CO 5.010E+12 0.000 1.790E+03 HO2+C2H5CHO=H2O2+C2H5CO 2.800E+12 0.000 1.360E+04 CH3+C2H5CHO=CH4+C2H5CO 1.700E+12 0.000 8.440E+03 CH3O+C2H5CHO=CH3OH+C2H5CO 1.150E+11 0.000 1.280E+03 CH3O2+C2H5CHO=CH3O2H+C2H5CO 1.000E+12 0.000 9.500E+03 C2H3+C2H5CHO=C2H4+C2H5CO 1.700E+12 0.000 8.440E+03 C2H5+C2H5CHO=C2H6+C2H5CO 1.000E+12 0.000 8.000E+03 N-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.000 8.440E+03 I-C3H7+C2H5CHO=C3H8+C2H5CO 1.700E+12 0.000 8.440E+03 C3H5+C2H5CHO=C3H6+C2H5CO 1.700E+12 0.000 8.440E+03 C2H5CO=C2H5+CO 1.000E+11 0.000 9.600E+03 C2H5CHO=HCO+C2H5 7.000E+15 0.000 8.500E+04 C2H5COCH2 = CH2CO+C2H5 2.000E+13 0.00 3.100E+04 CH3COCH2 = CH3+CH2CO 2.000E+14 0.000 3.100E+04 CH2CH2COCH3 = C2H4+CH3CO 5.970E+12 0.00 2.073E+04 CH2CH2CHO = HCO+C2H4 1.000E+14 0.000 2.300E+04 C3H6COCH3-1 = C2H4+CH3COCH2 2.904E+16 -1.210 2.700E+04 C3H6CHO-1=CH2CHO+C2H4 7.400E+11 0.000 2.197E+04 OH+CH3CHCO=>C2H5+CO2 3.730E+12 0.000 -1.010E+03 H+CH3CHCO=>C2H5+CO 4.400E+12 0.000 1.459E+03 O+CH3CHCO=>CH3CHO+CO 3.200E+12 0.000 -4.370E+02 !C3 OH+C2H3CHO=H2O+C2H3CO 1.500E+13 0.000 0.000E+00 H+C2H3CHO=H2+C2H3CO 3.980E+13 0.000 4.200E+03 O+C2H3CHO=OH+C2H3CO 5.010E+12 0.000 1.790E+03 HO2+C2H3CHO=H2O2+C2H3CO 3.010E+12 0.000 1.192E+04 CH3+C2H3CHO=CH4+C2H3CO 1.740E+12 0.000 8.440E+03 CH3O2+C2H3CHO=CH3O2H+C2H3CO 2.800E+12 0.000 1.360E+04 C2H3CO=C2H3+CO 3.043E+14 -0.460 3.051E+04 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 !--------------------------------------------------------------------------------------! ! PAH Reference: Mauss 1997 !--------------------------------------------------------------------------------------! 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 1.000E+13 0.00 0.000E+00 Rev / 2.227E+18 -0.90 1.161E+05 / H+A2=H2+A2-X 1.000E+14 0.00 0.000E+00 Rev / 1.189E+09 0.95 -1.187E+04 / 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 2.000E+13 0.00 0.000E+00 Rev / 6.176E+12 0.13 -8.889E+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 !--------------------------------------------------------------------------------------! !Additional decomposition reactions for A1CH3-M !--------------------------------------------------------------------------------------! A1CH3+A1CH3-M=A1CH2+A1CH3 7.900E+13 0.00 12.00E+03 ! A1CH3+H=A1CH3-M+H2 6.000E+08 1.00 16.80E+03 ! A1CH3+O=A1CH3-M+OH 2.000E+13 0.00 14.70E+03 ! !A1CH3+OH=A1CH3-M+H2O 1.600E+08 1.42 1.450E+03 ! A1CH3+HO2=A1CH3-M+H2O2 5.500E+12 0.00 28.90E+03 ! A1CH3+CH3=A1CH3-M+CH4 2.000E+12 0.00 15.00E+03 ! !--------------------------------------------------------------------------------------! A1CH3-M+O=OA1CH3-M 1.000E+14 0.00 0.00 ! A1CH3-M+OH=OHA1CH3-M 1.000E+13 0.00 0.00 ! A1CH3-M+H=A1CH2+H 1.000E+13 0.00 0.00 ! MILLER92 !--------------------------------------------------------------------------------------! !Additional decomposition reactions for OA1CH3-M !--------------------------------------------------------------------------------------! A1CH3+O=OA1CH3-M+H 1.700E+13 0.00 3.60E+03 ! TAPPE89 A1CH3+OA1CH3-M=A1CH2+OHA1CH3-M 1.600E+11 0.00 15.1E+03 ! A1CH3-M+O2=OA1CH3-M+O 2.600E+13 0.00 6.10E+03 ! A1CH3-M+HO2=OA1CH3-M+OH 5.000E+12 0.00 0.0 ! OA1CH3-M=>H+A1+CO 3.000E+11 0.00 43.8E+03 ! FRANCK94 OA1CH3-M=>C2H2+C4H4+H+CO 3.000E+11 0.00 43.8E+03 ! FRANCK94 OA1CH3-M=>C3H3+C3H4+CO 1.500E+11 0.00 43.8E+03 ! FRANCK94 OA1CH3-M+H=OHA1CH3-M 1.000E+14 0.00 0.0 ! A1CHO+OA1CH3-M=A1CO+OHA1CH3-M 1.300E+11 0.00 11.5E+03 ! !--------------------------------------------------------------------------------------! !Additional decomposition reactions for OHA1CH3-M !--------------------------------------------------------------------------------------! A1CH3+OH=OHA1CH3-M+H 1.300E+13 0.00 10.6E+03 ! BAULCH94 as benzene! A1CHO+A1M1OH3-=A1CO+OHA1CH3-M 1.300E+11 0.00 11.5E+03 ! !-----------------------------------------------------------------------------------------------------------------------------------------! !Cyclohexane sub-mechanism starts here !-----------------------------------------------------------------------------------------------------------------------------------------! !Class 1: Unimolecular fuel decomposition !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H12=CYC6H11+H 9.95E+17 0.00 94992.7 !Steil 2005 CYC6H12=>3C2H4 1.60E+16 0.00 90000.0 !Steil 2005 CYC6H12=>C6H12-D1 5.01E+16 0.00 88224.8 !Tsang 1978 !----------------------------------------------------------------------------------------------------------------------------------------- !Class 2: H-Abstraction from the fuel !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H12 + OH = CYC6H11 + H2O 1.10E+09 1.61 -34.890 !Zhang 2007 est* CYC6H12 + O = CYC6H11 + OH 1.18E+05 2.50 2201.00 !Ahmed et al. PCCP 2009 CYC6H12 + CH3 = CYC6H11 + CH4 2.00E+11 0.00 9506.00 !Ahmed et al. PCCP 2009 CYC6H12 + H = CYC6H11 + H2 0.45E+07 2.00 5002.00 !Ahmed et al. PCCP 2009 est* CYC6H12 + HO2 = CYC6H11 + H2O2 1.00E+13 0.00 17057.0 !Voisin 1998 est* CYC6H12 + C2H3 = CYC6H11 + C2H4 2.00E+11 0.00 16810.0 !Ahmed et al. PCCP 2009 CYC6H12 + C3H5 = CYC6H11 + C3H6 1.35E+12 0.00 9540.00 !Voisin 1998 CYC6H12 + C2H5 = CYC6H11 + C2H6 2.50E+10 0.00 10410.0 !Ahmed et al. PCCP 2009 CYC6H12 + HCO = CYC6H11 + CH2O 1.35E+12 0.00 9540.00 !Voisin 1998 CYC6H12 + CH3O = CYC6H11 + CH3OH 4.32E+11 0.00 4473.00 !Voisin 1998 CYC6H12 + CH3O2 = CYC6H11 + CH3O2H 2.02E+12 0.00 17710.0 !Ahmed et al. PCCP 2009 CYC6H12 + O2CHO = CYC6H11 + HO2CHO 2.02E+12 0.00 17710.0 !Ahmed et al. PCCP 2009 est* CYC6H12 + C2H5O2 = CYC6H11+C2H5O2H 2.02E+12 0.00 17710.0 !Ahmed et al. PCCP 2009 !----------------------------------------------------------------------------------------------------------------------------------------- !Class 3 Alkyl radical decomposition !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H11 = CYC6H10 + H 1.00E+14 0.00 38000.0 !Zhang 2007 CYC6H11 + O = CYC6H10 + OH 1.81E+14 0.00 0.00000 !Zhang 2007 CYC6H11 + OH = CYC6H10 + H2O 4.84E+13 0.00 0.00000 !Zhang 2007 CYC6H11 + H = CYC6H10 + H2 3.60E+12 0.00 0.00000 !Zhang 2007 CYC6H11 + CH3 = CYC6H10 + CH4 6.04E+12 -0.30 0.00000 !Zhang 2007 !----------------------------------------------------------------------------------------------------------------------------------------- !Class 5 Alkyl radical isomerization !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H11 = C6H11-D1R6 8.90E+12 0.00 28300.0 !Zhang est* !----------------------------------------------------------------------------------------------------------------------------------------- !Class 6 Abstraction reactions from olefin !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H10 + O = CYC6H9 + OH 1.18E+05 2.50 2200.00 !NPCH CYC6H10 + OH = CYC6H9 + H2O 2.35E+07 1.61 -35.850 !NPCH CYC6H10 + H = CYC6H9 + H2 3.45E+07 2.00 5000.00 !NPCH est* CYC6H10 + CH3 = CYC6H9 + CH4 2.00E+11 0.00 9500.00 !NPCH/Curran CYC6H10 + HO2 = CYC6H9 + H2O2 6.44E+12 0.00 17000.0 !NPCH est* CYC6H10 + CH3O = CYC6H9 + CH3OH 1.00E+13 0.00 47600.0 !NPCH CYC6H8 + O = CYC6H7 + OH 1.18E+05 2.50 2200.00 !NPCH CYC6H8 + OH = CYC6H7 + H2O 2.35E+07 1.61 -35.850 !NPCH CYC6H8 + H = CYC6H7 + H2 3.45E+07 2.00 5000.00 !NPCH CYC6H8 + CH3 = CYC6H7 + CH4 2.00E+11 0.00 9500.00 !NPCH/Curran CYC6H8 + HO2 = CYC6H7 + H2O2 6.44E+12 0.00 17000.0 !NPCH est* CYC6H8 + CH3O = CYC6H7 + CH3OH 1.00E+13 0.00 47600.0 !NPCH !----------------------------------------------------------------------------------------------------------------------------------------- !Class 7: Addition of radical species to olefin !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H10 + OH = C3H6CHO-1 + C2H4 2.00E+13 0.00 0.00000 !Hexene est* CYC6H10 + H = C4H7P-1 + C2H4 5.00E+12 0.00 0.00000 !Hexene !----------------------------------------------------------------------------------------------------------------------------------------- !Class 8: Alkenyl radical decomposition !----------------------------------------------------------------------------------------------------------------------------------------- CYC6H9 = CYC6H8 + H 3.14E+11 0.92 46765.4 !Gong 2012 CYC6H9 + H = CYC6H8 + H2 1.80E+12 0.00 0.00000 !Zhang 2007 CYC6H9 +OH = CYC6H8 + H2O 2.42E+13 0.00 0.00000 !Zhang 2007 CYC6H9 +CH3 = CYC6H8 + CH4 1.10E+13 0.00 0.00000 !Wang CYC6H7 + H = A1 + H2 1.80E+12 0.00 0.00000 !Zhang 2007 citing Tsang CYC6H7 + CH3 = A1 + CH4 1.10E+13 0.00 0.00000 !Wang CYC6H7 = A1 + H 7.90E+11 0.00 28420.0 !Zhang from Dean !--------------------------------------------------------------------------------------------------------------------------------------! !1-hexene mechanism starts here !--------------------------------------------------------------------------------------------------------------------------------------! !Class 1: 1-Hexene initiation reactions - Unimolecular fuel decomposition of 1-Hexene !--------------------------------------------------------------------------------------------------------------------------------------! C6H12-D1=H+C6H11-D1R6 2.500E+27 -3.80 9.702E+04 !Ahmed et al. PCCP 2009 C6H12-D1=H+C6H11-D1R5 2.500E+27 -3.80 9.702E+04 !Ahmed et al. PCCP 2009 C6H12-D1=H+C6H11-D1R4 2.500E+27 -3.80 9.702E+04 !Ahmed et al. PCCP 2009 C6H12-D1=H+C6H11-D1R3 1.995E+15 0.00 8.400E+04 !Ranzi'08 C6H12-D1=CH3+C5H9-D1R5 1.000E+28 -3.80 9.100E+04 !Ahmed et al. PCCP 2009 C6H12-D1=C2H5+C4H7P-1 1.000E+28 -3.80 9.004E+04 !Ahmed et al. PCCP 2009 C6H12-D1=C3H5+N-C3H7 1.000E+16 0.00 7.100E+04 !Ranzi'08 C6H12-D1=C2H3+C4H9-1 5.012E+16 0.00 8.200E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! ! Class 2: 1-Hexene - H-Atom abstraction from the fuel (alkyl radicals) !--------------------------------------------------------------------------------------------------------------------------------------! H+C6H12-D1=H2+C6H11-D1R6 1.689E+08 2.00 7.700E+03 !Ahmed et al. PCCP 2009 H+C6H12-D1=H2+C6H11-D1R5 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 H+C6H12-D1=H2+C6H11-D1R4 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 H+C6H12-D1=H2+C6H11-D1R3 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C6H12-D1=H2O+C6H11-D1R6 5.250E+09 0.97 1.591E+03 !Ahmed et al. PCCP 2009 OH+C6H12-D1=H2O+C6H11-D1R5 4.680E+07 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 OH+C6H12-D1=H2O+C6H11-D1R4 4.680E+07 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 OH+C6H12-D1=H2O+C6H11-D1R3 4.680E+07 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 O+C6H12-D1=OH+C6H11-D1R6 1.980E+06 2.40 5.501E+03 !Ahmed et al. PCCP 2009 O+C6H12-D1=OH+C6H11-D1R5 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 O+C6H12-D1=OH+C6H11-D1R4 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 O+C6H12-D1=OH+C6H11-D1R3 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H12-D1=CH4+C6H11-D1R6 6.51E+11 0.00 1.160E+04 !Ahmed et al. PCCP 2009 CH3+C6H12-D1=CH4+C6H11-D1R5 4.00E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 CH3+C6H12-D1=CH4+C6H11-D1R4 4.00E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 CH3+C6H12-D1=CH4+C6H11-D1R3 4.00E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H12-D1=H2O2+C6H11-D1R6 8.040E+12 0.00 1.940E+04 !Ahmed et al. PCCP 2009 HO2+C6H12-D1=H2O2+C6H11-D1R5 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 HO2+C6H12-D1=H2O2+C6H11-D1R4 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 HO2+C6H12-D1=H2O2+C6H11-D1R3 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H12-D1=CH3OH+C6H11-D1R6 1.581E+11 0.00 7.001E+03 !Ahmed et al. PCCP 2009 CH3O+C6H12-D1=CH3OH+C6H11-D1R5 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 CH3O+C6H12-D1=CH3OH+C6H11-D1R4 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 CH3O+C6H12-D1=CH3OH+C6H11-D1R3 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H12-D1=HO2+C6H11-D1R6 1.251E+13 0.00 4.899E+04 !Ahmed et al. PCCP 2009 O2+C6H12-D1=HO2+C6H11-D1R5 2.000E+13 0.00 4.758E+04 !Ahmed et al. PCCP 2009 O2+C6H12-D1=HO2+C6H11-D1R4 2.000E+13 0.00 4.758E+04 !Ahmed et al. PCCP 2009 O2+C6H12-D1=HO2+C6H11-D1R3 2.000E+13 0.00 4.758E+04 !Ahmed et al. PCCP 2009 C2H5+C6H12-D1=C2H6+C6H11-D1R6 5.010E+10 0.00 1.340E+04 !Ahmed et al. PCCP 2009 C2H5+C6H12-D1=C2H6+C6H11-D1R5 5.000E+10 0.00 1.040E+04 !Ahmed et al. PCCP 2009 C2H5+C6H12-D1=C2H6+C6H11-D1R4 5.000E+10 0.00 1.040E+04 !Ahmed et al. PCCP 2009 C2H5+C6H12-D1=C2H6+C6H11-D1R3 5.000E+10 0.00 1.040E+04 !Ahmed et al. PCCP 2009 C2H3+C6H12-D1=C2H4+C6H11-D1R6 5.010E+11 0.00 1.800E+04 !Ahmed et al. PCCP 2009 C2H3+C6H12-D1=C2H4+C6H11-D1R5 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 C2H3+C6H12-D1=C2H4+C6H11-D1R4 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 C2H3+C6H12-D1=C2H4+C6H11-D1R3 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H12-D1=CH3O2H+C6H11-D1R6 6.060E+12 0.00 2.043E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H12-D1=CH3O2H+C6H11-D1R5 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H12-D1=CH3O2H+C6H11-D1R4 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H12-D1=CH3O2H+C6H11-D1R3 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 5 - alkenyl radical C6H11 isomerization (12+6) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11-D1R6=>C6H11-D1R5 5.480E+08 1.62 3.869E+04 !Ahmed et al. PCCP 2009 C6H11-D1R5=>C6H11-D1R6 1.740E+07 2.01 4.120E+04 !Ahmed et al. PCCP 2009 C6H11-D1R6=>C6H11-D1R4 1.390E+09 0.98 3.370E+04 !Ahmed et al. PCCP 2009 C6H11-D1R4=>C6H11-D1R6 4.410E+07 1.38 3.621E+04 !Ahmed et al. PCCP 2009 C6H11-D1R6=>C6H11-D1R3 2.540E+09 0.35 1.973E+04 !Ahmed et al. PCCP 2009 C6H11-D1R3=>C6H11-D1R6 1.610E+08 0.74 2.224E+04 !Ahmed et al. PCCP 2009 C6H11-D1R5=>C6H11-D1R4 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 C6H11-D1R4=>C6H11-D1R5 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 C6H11-D1R5=>C6H11-D1R3 1.760E+09 0.76 3.463E+04 !Ahmed et al. PCCP 2009 C6H11-D1R3=>C6H11-D1R5 3.500E+09 0.76 3.463E+04 !Ahmed et al. PCCP 2009 C6H11-D1R4=>C6H11-D1R3 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 C6H11-D1R3=>C6H11-D1R4 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! C5H9-D1R5=>C5H9-D1R4 5.480E+08 1.62 3.869E+04 !Ahmed et al. PCCP 2009 C5H9-D1R4=>C5H9-D1R5 1.740E+07 2.01 4.120E+04 !Ahmed et al. PCCP 2009 C5H9-D1R5=>C5H9-D1R3 1.390E+09 0.98 3.370E+04 !Ahmed et al. PCCP 2009 C5H9-D1R3=>C5H9-D1R5 4.410E+07 1.38 3.621E+04 !Ahmed et al. PCCP 2009 C5H9-D1R4=>C5H9-D1R3 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 C5H9-D1R3=>C5H9-D1R4 9.590E+08 1.39 3.962E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 7 - addition of radical species to olefin C6H12-1(7) !--------------------------------------------------------------------------------------------------------------------------------------! C6H12-D1+H=C2H4+C4H9-1 5.000E+12 0.00 0.000E+00 ! According to Schenk et al. C6H12-D1+H=C3H6+N-C3H7 5.000E+12 0.00 0.000E+00 ! According to Schenk et al. OH+C6H12-D1=CH3CHO+C4H9-1 1.000E+13 0.00 0.000E+00 ! According to Schenk et al. OH+C6H12-D1=N-C3H7+C2H5CHO 1.000E+13 0.00 0.000E+00 ! According to Schenk et al. O+C6H12-D1=HCO+C5H11-1 0.100E+08 1.60 2.000E+02 ! According to Schenk et al. !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 8 - alkenyl radical C6H11 decomposition (11+7) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11-D1R6=C2H4+C4H7P-1 1.000E+14 0.00 3.000E+04 !Ranzi'08 C6H11-D1R5=C3H5+C3H6 3.162E+13 0.00 2.600E+04 !Ranzi'08 C6H11-D1R4=C2H3+C4H8-1 1.000E+14 0.00 3.100E+04 !Ranzi'08 C6H11-D1R4=CH3+C5H8-D1D4 1.000E+14 0.00 3.350E+04 !Ranzi'08 C6H11-D1R3=C2H5+C4H6 1.000E+13 0.00 3.500E+04 !Ranzi'08 H+C6H10=C6H11-D1R6 2.000E+08 0.00 1.120E+04 !Ranzi'08 H+C6H10=C6H11-D1R5 3.000E+08 2.00 1.450E+04 !Ranzi'08 H+C6H10-D1D4=C6H11-D1R5 2.000E+08 2.00 1.220E+04 !Ranzi'08 H+C6H10-D1D4=C6H11-D1R4 2.000E+08 2.00 1.220E+04 !Ranzi'08 H+C6H10-D1D3=C6H11-D1R4 2.000E+08 2.00 1.220E+04 !Ranzi'08 H+C6H10-D1D3=C6H11-D1R3 2.000E+08 2.00 1.920E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! C5H9-D1R5=C3H5+C2H4 3.160E+13 0.00 2.600E+04 !Ranzi'08 C5H9-D1R4=C2H3+C3H6 1.000E+14 0.00 3.100E+04 !Ranzi'08 C5H9-D1R3=C4H6+CH3 1.000E+14 0.00 3.361E+04 !Ranzi'08 C5H9-D1R5=H+C5H8-D1D4 2.000E+08 2.00 1.120E+04 !Ranzi'08 C5H9-D1R4=H+C5H8-D1D4 3.000E+08 2.00 1.450E+04 !Ranzi'08 C5H9-D1R4=H+C5H8-D1D3 2.000E+08 2.00 1.050E+04 !Ranzi'08 C5H9-D1R3=H+C5H8-D1D3 2.000E+08 2.00 1.920E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 10 - Addition of O2 to alkenyl C6H11 radicals (4+3) !--------------------------------------------------------------------------------------------------------------------------------------! O2+C6H11-D1R6=C6H11O2-D1P6 2.000E+12 0.000 0.000E+00 !Ahmed et al. PCCP 2009 O2+C6H11-D1R5=C6H11O2-D1P5 2.000E+12 0.000 0.000E+00 !Ahmed et al. PCCP 2009 O2+C6H11-D1R4=C6H11O2-D1P4 2.000E+12 0.000 0.000E+00 !Ahmed et al. PCCP 2009 O2+C6H11-D1R3=C6H11O2-D1P3 1.995E+09 0.000 1.00E+03 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 11 - R + R'O2 = RO + R'O for C6H12-1 (16+9) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11-D1R6+C6H11O2-D1P6=C6H11O-D1O6+C6H11O-D1O6 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R6+C6H11O2-D1P5=C6H11O-D1O6+C6H11O-D1O5 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R6+C6H11O2-D1P4=C6H11O-D1O6+C6H11O-D1O4 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R6+C6H11O2-D1P3=C6H11O-D1O6+C6H11O-D1O3 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R5+C6H11O2-D1P5=C6H11O-D1O5+C6H11O-D1O5 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R5+C6H11O2-D1P6=C6H11O-D1O5+C6H11O-D1O6 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R5+C6H11O2-D1P4=C6H11O-D1O5+C6H11O-D1O4 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R5+C6H11O2-D1P3=C6H11O-D1O5+C6H11O-D1O3 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R4+C6H11O2-D1P6=C6H11O-D1O4+C6H11O-D1O6 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R4+C6H11O2-D1P5=C6H11O-D1O4+C6H11O-D1O5 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R4+C6H11O2-D1P4=C6H11O-D1O4+C6H11O-D1O4 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R4+C6H11O2-D1P3=C6H11O-D1O4+C6H11O-D1O3 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R3+C6H11O2-D1P6=C6H11O-D1O3+C6H11O-D1O6 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R3+C6H11O2-D1P5=C6H11O-D1O3+C6H11O-D1O5 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R3+C6H11O2-D1P4=C6H11O-D1O3+C6H11O-D1O4 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 C6H11-D1R3+C6H11O2-D1P3=C6H11O-D1O3+C6H11O-D1O3 7.000E+12 0.00 -9.984E+02 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 12 - Alkenyl-peroxy radical isomerisation (ROO-QOOH) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2-D1P6=C6H11O2-D1HP6R5 5.960E+12 0.00 2.785E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P6=C6H11O2-D1HP6R4 4.960E+11 0.00 2.211E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P6=C6H11O2-D1HP6R3 4.120E+10 0.00 1.932E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P5=C6H11O2-D1HP5R6 8.940E+12 0.00 2.965E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P5=C6H11O2-D1HP5R4 5.960E+12 0.00 2.785E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P5=C6H11O2-D1HP5R3 4.960E+11 0.00 2.211E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P4=C6H11O2-D1HP4R5 5.960E+12 0.00 2.785E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P4=C6H11O2-D1HP4R6 7.410E+11 0.00 2.386E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P4=C6H11O2-D1HP4R3 5.960E+12 0.00 2.785E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P3=C6H11O2-D1HP3R6 6.180E+10 0.00 2.107E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P3=C6H11O2-D1HP3R5 4.960E+11 0.00 2.211E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1P3=C6H11O2-D1HP3R4 5.960E+12 0.00 2.785E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 13 - RO2 + HO2 = RO2H + O2 !--------------------------------------------------------------------------------------------------------------------------------------! HO2+C6H11O2-D1P6=>O2+C6H11O2H-D1HP6 1.750E+10 0.00 -3.269E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2-D1P5=>O2+C6H11O2H-D1HP5 1.750E+10 0.00 -3.269E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2-D1P4=>O2+C6H11O2H-D1HP4 1.750E+10 0.00 -3.269E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2-D1P3=>O2+C6H11O2H-D1HP3 1.750E+10 0.00 -3.269E+03 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-Hexene reactions class 14 - RO2 + H2O2 = RO2H + HO2 (8+7) !--------------------------------------------------------------------------------------------------------------------------------------! HO2+C6H11O2H-D1HP6=>H2O2+C6H11O2-D1P6 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2H-D1HP5=>H2O2+C6H11O2-D1P5 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2H-D1HP4=>H2O2+C6H11O2-D1P4 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 HO2+C6H11O2H-D1HP3=>H2O2+C6H11O2-D1P3 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 H2O2+C6H11O2-D1P6=>HO2+C6H11O2H-D1HP6 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 H2O2+C6H11O2-D1P5=>HO2+C6H11O2H-D1HP5 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 H2O2+C6H11O2-D1P4=>HO2+C6H11O2H-D1HP4 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 H2O2+C6H11O2-D1P3=>HO2+C6H11O2H-D1HP3 2.400E+12 0.00 9.983E+03 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 15 - RO2 + CH3O2 = RO + CH3O + O2 (4+3) !--------------------------------------------------------------------------------------------------------------------------------------! CH3O2+C6H11O2-D1P6=>CH3O+O2+C6H11O-D1O6 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 CH3O2+C6H11O2-D1P5=>CH3O+O2+C6H11O-D1O5 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 CH3O2+C6H11O2-D1P4=>CH3O+O2+C6H11O-D1O4 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 CH3O2+C6H11O2-D1P3=>CH3O+O2+C6H11O-D1O3 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 16- RO2 + R'O2 = RO + R'O + O2 (10+6) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2-D1P6+C6H11O2-D1P6=>O2+C6H11O-D1O6+C6H11O-D1O6 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P6+C6H11O2-D1P5=>O2+C6H11O-D1O6+C6H11O-D1O5 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P6+C6H11O2-D1P4=>O2+C6H11O-D1O6+C6H11O-D1O4 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P6+C6H11O2-D1P3=>O2+C6H11O-D1O6+C6H11O-D1O3 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P5+C6H11O2-D1P5=>O2+C6H11O-D1O5+C6H11O-D1O5 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P5+C6H11O2-D1P4=>O2+C6H11O-D1O5+C6H11O-D1O4 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P5+C6H11O2-D1P3=>O2+C6H11O-D1O5+C6H11O-D1O3 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P4+C6H11O2-D1P4=>O2+C6H11O-D1O4+C6H11O-D1O4 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P4+C6H11O2-D1P3=>O2+C6H11O-D1O4+C6H11O-D1O3 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1P3+C6H11O2-D1P3=>O2+C6H11O-D1O3+C6H11O-D1O3 1.400E+16 -1.61 1.855E+03 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 17 - RO2H = RO + OH (4+3) !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2H-D1HP6=OH+C6H11O-D1O6 1.260E+16 0.00 4.243E+04 !Ahmed et al. PCCP 2009 C6H11O2H-D1HP5=OH+C6H11O-D1O5 1.260E+16 0.00 4.243E+04 !Ahmed et al. PCCP 2009 C6H11O2H-D1HP4=OH+C6H11O-D1O4 1.260E+16 0.00 4.243E+04 !Ahmed et al. PCCP 2009 C6H11O2H-D1HP3=OH+C6H11O-D1O3 1.260E+16 0.00 4.243E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 18 - RO decomposition !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O-D1O6=C5H9-D1R5+CH2O 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O5=C4H7P-1+CH3CHO 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O5=CH3+C5H8O-D1K5 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O4=C3H5+C2H5CHO 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O4=C2H5+C4H6O-D1K4 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O3=N-C3H7+C2H3CHO 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 C6H11O-D1O3=C2H3+N-C3H7CHO 1.000E+11 0.00 1.188E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 19 - Cyclic ether formation QOOH = QO + OH !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2-D1HP6R3=OH+C6H10O-D1E36 1.500E+08 0.00 6.489E+03 !Ahmed et al. PCCP 2009 C6H11O2-D1HP6R4=OH+C6H10O-D1E46 2.080E+09 0.00 2.220E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP6R5=OH+C6H10O-D1E56 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R6=OH+C6H10O-D1E56 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R4=OH+C6H10O-D1E45 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R3=OH+C6H10O-D1E35 2.080E+09 0.00 2.220E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R3=OH+C6H10O-D1E34 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R6=OH+C6H10O-D1E46 2.080E+09 0.00 2.220E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R5=OH+C6H10O-D1E45 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R5=OH+C6H10O-D1E35 2.080E+09 0.00 2.220E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R4=OH+C6H10O-D1E34 2.500E+10 0.00 1.523E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R6=OH+C6H10O-D1E36 1.500E+08 0.00 6.489E+03 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 20 - QOOH = diOlefin + HO2 !--------------------------------------------------------------------------------------------------------------------------------------! HO2+C6H10=C6H11O2-D1HP6R5 1.000E+11 0.00 7.600E+03 !Ahmed et al. PCCP 2009 HO2+C6H10=C6H11O2-D1HP5R6 1.000E+11 0.00 1.100E+04 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D4=C6H11O2-D1HP4R5 1.000E+11 0.00 1.100E+04 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D4=C6H11O2-D1HP5R4 1.000E+14 0.00 2.300E+04 !Ranzi'08 HO2+C6H10-D1D3=C6H11O2-D1HP3R4 1.000E+14 0.00 2.000E+04 !Ranzi'08 HO2+C6H10-D1D3=C6H11O2-D1HP4R3 1.000E+14 0.00 2.700E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 21 - QOOH = Olefin + CH2O(carbonyl) + OH !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2-D1HP6R4=>OH+CH2O+C5H8-D1D4 5.000E13 0.00 2.546E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R3=>OH+CH3CHO+C4H6 5.000E13 0.00 2.546E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R6=>OH+C4H6O-D1K4+C2H4 5.000E13 0.00 2.546E+04 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R5=>OH+C2H3CHO+C3H6 5.000E13 0.00 2.546E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 22 - Addition of O2 to QOOH !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O2-D1HP6R5+O2=C6H11O4-D1HP6P5 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP6R4+O2=C6H11O4-D1HP6P4 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP6R3+O2=C6H11O4-D1HP6P3 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R6+O2=C6H11O4-D1HP5P6 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R4+O2=C6H11O4-D1HP5P4 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP5R3+O2=C6H11O4-D1HP5P3 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R6+O2=C6H11O4-D1HP4P6 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R5+O2=C6H11O4-D1HP4P5 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP4R3+O2=C6H11O4-D1HP4P3 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R6+O2=C6H11O4-D1HP3P6 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R5+O2=C6H11O4-D1HP3P5 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 C6H11O2-D1HP3R4+O2=C6H11O4-D1HP3P4 1.000E+11 0.00 0.000E+00 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 23 - Isomerisation of O2QOOH and formation of ketohydroperoxide !--------------------------------------------------------------------------------------------------------------------------------------! C6H11O4-D1HP5P3=OH+C6H10O3-D1K5HP3 2.480E+11 0.00 1.912E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP3P5=OH+C6H10O3-D1K3HP5 2.480E+11 0.00 1.912E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP6P5=OH+C6H10O3-D1K6HP5 5.960E+12 0.00 2.665E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP4P3=OH+C6H10O3-D1K4HP3 2.980E+12 0.00 2.486E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP3P4=OH+C6H10O3-D1K3HP4 2.980E+12 0.00 2.486E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP4P5=OH+C6H10O3-D1K4HP5 2.980E+12 0.00 2.486E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP6P4=OH+C6H10O3-D1K6HP4 4.960E+11 0.00 2.086E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP3P6=OH+C6H10O3-D1K3HP6 2.060E+10 0.00 1.632E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP4P6=OH+C6H10O3-D1K4HP6 2.480E+11 0.00 1.912E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP6P3=OH+C6H10O3-D1K6HP3 4.120E+10 0.00 1.807E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP5P4=OH+C6H10O3-D1K5HP4 2.980E+12 0.00 2.486E+04 !Ahmed et al. PCCP 2009 C6H11O4-D1HP5P6=OH+C6H10O3-D1K5HP6 2.980E+12 0.00 2.486E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 24 - Decomposition of ketohydroperoxide to form oxyg. radical species !--------------------------------------------------------------------------------------------------------------------------------------! C6H10O3-D1K3HP4=>OH+C2H3CO+C2H5CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K3HP6=>OH+C5H7O-D1K3R5+CH2O 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K3HP5=>OH+C4H5O-D1K3R4+CH3CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K4HP3=>OH+C2H5CO+C2H3CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K4HP6=>OH+C5H7O-D1K4R5+CH2O 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K4HP5=>OH+C4H5O-D1K4R4+CH3CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K5HP3=>OH+CH3COCH2+C2H3CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K5HP6=>OH+CH2O+C5H7O-D1K5R5 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K5HP4=>OH+CH3CO+C4H6O-D1K4 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K6HP3=>OH+CH2CH2CHO+C2H3CHO 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K6HP5=>OH+HCO+C5H8O-D1K5 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 C6H10O3-D1K6HP5=>OH+CH2CHO+C4H6O-D1K4 1.000E+16 0.00 4.316E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! ! 1-hexene reaction class 25 - Cyclic ether (QO) reactions with OH and HO2 !--------------------------------------------------------------------------------------------------------------------------------------! !HCO reactions C6H10O-D1E34+OH=>C3H5+C2H3CHO+H2O 4.680E+07 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E35+OH=>I-C4H5+CH3CHO+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E46+OH=>C5H7O-D1K4R5+CH2-1+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E46+OH=>C2H3+C4H6O-D1K4+H2O 1.900E+08 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E46+OH=>C5H8-D1D4+HCO+H2O 1.900E+08 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E56+OH=>CH2CO+C4H7P-1+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E56+OH=>C2H3CHO+C3H5+H2O 1.900E+08 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E34+HO2=>C3H5+C2H3CHO+H2O2 1.480E+08 2.60 1.547E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E35+HO2=>I-C4H5+CH3CHO+H2O2 7.400E+07 2.60 1.389E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E46+HO2=>C5H7O-D1K4R5+CH2-1+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E46+HO2=>C2H3+C4H6O-D1K4+H2O2 6.000E+04 2.60 1.389E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E46+HO2=>C5H8-D1D4+HCO+H2O2 6.000E+04 2.60 1.389E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E56+HO2=>CH2CO+C4H7P-1+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E56+HO2=>C2H3CHO+C3H5+H2O2 6.000E+04 2.60 1.389E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E56+HO2=>C4H6+CH2CHO+H2O2 1.480E+08 2.60 1.389E+04 !Ahmed et al. PCCP 2009 !HCC C6H10O-D1E35+OH=>C2H3CO+C3H6+H2O 1.149E+08 1.53 7.739E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E35+OH=>C2H3CHO+C3H5+H2O 1.149E+08 1.53 7.739E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E35+OH=>CH3CO+C4H6+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E36+OH=>C4H5O-D1K3R4+C2H4+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E36+OH=>C4H6+CH2CHO+H2O 1.900E+08 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E36+OH=>C2H3CHO+C3H5+H2O 4.680E+07 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E45+OH=>C2H3+C4H6O-D1K3+H2O 8.840E+09 1.00 -1.481E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E45+OH=>C4H6O-D1K4+C2H3+H2O 1.149E+08 1.53 7.739E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E45+OH=>N-C4H5+CH3CHO+H2O 4.680E+07 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E56+OH=>C4H6+CH2CHO+H2O 4.680E+07 1.61 -3.583E+01 !Ahmed et al. PCCP 2009 C6H10O-D1E35+HO2=>C2H3CO+C3H6+H2O2 9.990E+07 2.55 1.547E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E35+HO2=>C2H3CHO+C3H5+H2O2 1.149E+08 1.53 7.739E+02 !Ahmed et al. PCCP 2009 C6H10O-D1E35+HO2=>CH3CO+C4H6+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E36+HO2=>C4H5O-D1K3R4+C2H4+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E36+HO2=>C4H6+CH2CHO+H2O2 6.000E+04 2.60 1.389E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E36+HO2=>C2H3CHO+C3H5+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E45+HO2=>C2H3+C4H6O-D1K3+H2O2 1.080E+04 2.55 1.529E+03 !Ahmed et al. PCCP 2009 C6H10O-D1E45+HO2=>C4H6O-D1K4+C2H3+H2O2 9.990E+07 2.55 1.547E+04 !Ahmed et al. PCCP 2009 C6H10O-D1E45+HO2=>N-C4H5+CH3CHO+H2O2 1.480E+08 2.60 1.389E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! !Sub.mechanism Dienes 280313 !--------------------------------------------------------------------------------------------------------------------------------------! !C6H10 (C6H10-d1d5) !--------------------------------------------------------------------------------------------------------------------------------------! C6H10=H+C6H9-D1D5R3 3.990E+15 0.00 8.400E+04 !Ranzi'08 C6H10=C3H5+C3H5 1.000E+16 0.00 7.104E+04 !Ranzi'08 H+C6H10=H2+C6H9-D1D5R3 9.800E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C6H10=H2O+C6H9-D1D5R3 4.680E+09 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 O+C6H10=OH+C6H9-D1D5R3 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H10=CH4+C6H9-D1D5R3 4.000E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H10=H2O2+C6H9-D1D5R3 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H10=CH3OH+C6H9-D1D5R3 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H10=HO2+C6H9-D1D5R3 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10=C2H6+C6H9-D1D5R3 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10=C2H4+C6H9-D1D5R3 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10=CH3O2H+C6H9-D1D5R3 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 H+C6H8=C6H9-D1D5R3 2.000E+08 0.00 1.920E+04 !Ranzi'08 C6H9-D1D5R3=C2H3+C4H6 1.000E+13 0.00 3.500E+04 !Ranzi'08 !Additional block for base O+C6H10=OH+C6H9-1 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H10=CH4+C6H9-1 4.000E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H10=H2O2+C6H9-1 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H10=CH3OH+C6H9-1 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H10=HO2+C6H9-1 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10=C2H6+C6H9-1 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10=C2H4+C6H9-1 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10=CH3O2H+C6H9-1 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 O+C6H10=OH+C6H9-2 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H10=CH4+C6H9-2 4.000E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H10=H2O2+C6H9-2 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H10=CH3OH+C6H9-2 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H10=HO2+C6H9-2 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10=C2H6+C6H9-2 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10=C2H4+C6H9-2 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10=CH3O2H+C6H9-2 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! !C6H10-D1D4 !--------------------------------------------------------------------------------------------------------------------------------------! C6H10-D1D4=H+C6H9-D1D3R5 1.995E+15 0.00 8.400E+04 !Ranzi'08 C6H10-D1D4=C3H5+C3H5 1.000E+16 0.00 7.104E+04 !Ranzi'08 H+C6H10-D1D4=H2+C6H9-D1D5R3 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 H+C6H10-D1D4=H2+C6H9-D1D3R5 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C6H10-D1D4=H2O+C6H9-D1D5R3 5.250E+08 0.97 1.591E+03 !Ahmed et al. PCCP 2009 OH+C6H10-D1D4=H2O+C6H9-D1D3R5 5.250E+08 0.97 1.591E+03 !Ahmed et al. PCCP 2009 O+C6H10-D1D4=OH+C6H9-D1D5R3 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 O+C6H10-D1D4=OH+C6H9-D1D3R5 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H10-D1D4=CH4+C6H9-D1D5R3 4.00E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 CH3+C6H10-D1D4=CH4+C6H9-D1D3R5 4.00E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D4=H2O2+C6H9-D1D5R3 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D4=H2O2+C6H9-D1D3R5 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H10-D1D4=CH3OH+C6H9-D1D5R3 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 CH3O+C6H10-D1D4=CH3OH+C6H9-D1D3R5 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H10-D1D4=HO2+C6H9-D1D5R3 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 O2+C6H10-D1D4=HO2+C6H9-D1D3R5 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10-D1D4=C2H6+C6H9-D1D5R3 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10-D1D4=C2H6+C6H9-D1D3R5 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10-D1D4=C2H4+C6H9-D1D5R3 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10-D1D4=C2H4+C6H9-D1D3R5 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10-D1D4=CH3O2H+C6H9-D1D5R3 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10-D1D4=CH3O2H+C6H9-D1D3R5 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 C6H9-D1D3R5=C4H6+C2H3 1.000E+13 0.00 3.500E+04 !Ahmed et al. PCCP 2009 H+C6H8=C6H9-D1D3R5 3.000E+08 2.00 2.250E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! !C6H10-D1D3 !--------------------------------------------------------------------------------------------------------------------------------------! C6H10-D1D3=H+C6H9-D1D3R6 2.500E+27 -3.80 9.702E+04 !Ahmed et al. PCCP 2009 C6H10-D1D3=H+C6H9-D1D3R5 2.500E+27 -3.80 9.702E+04 !Ahmed et al. PCCP 2009 C6H10-D1D3=C2H5+N-C4H5 1.000E+28 -3.80 9.004E+04 !Ahmed et al. PCCP 2009 C6H10-D1D3=CH3+C5H7-D1D4R3 1.000E+28 -3.80 9.000E+04 !Ahmed et al. PCCP 2009 H+C6H10-D1D3=H2+C6H9-D1D3R6 1.689E+08 2.00 7.700E+03 !Ahmed et al. PCCP 2009 H+C6H10-D1D3=H2+C6H9-D1D3R5 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C6H10-D1D3=H2O+C6H9-D1D3R6 5.250E+08 0.97 1.591E+03 !Ahmed et al. PCCP 2009 OH+C6H10-D1D3=H2O+C6H9-D1D3R5 4.680E+09 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 O+C6H10-D1D3=OH+C6H9-D1D3R6 1.980E+06 2.40 5.501E+03 !Ahmed et al. PCCP 2009 O+C6H10-D1D3=OH+C6H9-D1D3R5 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C6H10-D1D3=CH4+C6H9-D1D3R6 6.510E+11 0.00 1.160E+04 !Ahmed et al. PCCP 2009 CH3+C6H10-D1D3=CH4+C6H9-D1D3R5 4.000E+11 0.00 9.499E+03 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D3=H2O2+C6H9-D1D3R6 8.040E+12 0.00 1.940E+04 !Ahmed et al. PCCP 2009 HO2+C6H10-D1D3=H2O2+C6H9-D1D3R5 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C6H10-D1D3=CH3OH+C6H9-D1D3R6 1.581E+11 0.00 7.001E+03 !Ahmed et al. PCCP 2009 CH3O+C6H10-D1D3=CH3OH+C6H9-D1D3R5 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C6H10-D1D3=HO2+C6H9-D1D3R6 1.251E+13 0.00 4.899E+04 !Ahmed et al. PCCP 2009 O2+C6H10-D1D3=HO2+C6H9-D1D3R5 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10-D1D3=C2H6+C6H9-D1D3R6 5.010E+10 0.00 1.340E+04 !Ahmed et al. PCCP 2009 C2H5+C6H10-D1D3=C2H6+C6H9-D1D3R5 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10-D1D3=C2H4+C6H9-D1D3R6 5.010E+11 0.00 1.800E+04 !Ahmed et al. PCCP 2009 C2H3+C6H10-D1D3=C2H4+C6H9-D1D3R5 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10-D1D3=CH3O2H+C6H9-D1D3R6 6.060E+12 0.00 2.043E+04 !Ahmed et al. PCCP 2009 CH3O2+C6H10-D1D3=CH3O2H+C6H9-D1D3R5 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 C6H9-D1D3R6=N-C4H5+C2H4 1.000E+14 0.00 3.000E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! !C5H8-D1D4 !--------------------------------------------------------------------------------------------------------------------------------------! C5H8-D1D4=H+C5H7-D1D4R3 3.990E+15 0.00 8.400E+04 !Ranzi'08 C5H8-D1D4=C3H5+C2H3 1.000E+16 0.00 7.104E+04 !Ranzi'08 H+C5H8-D1D4=H2+C5H7-D1D4R3 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C5H8-D1D4=H2O+C5H7-D1D4R3 4.680E+09 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 O+C5H8-D1D4=OH+C5H7-D1D4R3 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C5H8-D1D4=CH4+C5H7-D1D4R3 4.000E+11 0.00 9.547E+03 !Ahmed et al. PCCP 2009 HO2+C5H8-D1D4=H2O2+C5H7-D1D4R3 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C5H8-D1D4=CH3OH+C5H7-D1D4R3 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C5H8-D1D4=HO2+C5H7-D1D4R3 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C5H8-D1D4=C2H6+C5H7-D1D4R3 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C5H8-D1D4=C2H4+C5H7-D1D4R3 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C5H8-D1D4=CH3O2H+C5H7-D1D4R3 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 C5H7-D1D4R3=C2H3+C3H4 1.000E+13 0.00 3.500E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! !C5H8-D1D3 !--------------------------------------------------------------------------------------------------------------------------------------! C5H8-D1D3=H+C5H7-D1D4R3 1.995E+15 0.00 8.400E+04 !Ranzi'08 C5H8-D1D3=N-C4H5+CH3 1.000E+28 -3.80 9.100E+04 !Ahmed et al. PCCP 2009 H+C5H8-D1D3=H2+C5H7-D1D4R3 4.900E+07 2.00 4.999E+03 !Ahmed et al. PCCP 2009 OH+C5H8-D1D3=H2O+C5H7-D1D4R3 4.680E+09 1.61 -3.600E+01 !Ahmed et al. PCCP 2009 O+C5H8-D1D3=OH+C5H7-D1D4R3 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 CH3+C5H8-D1D3=CH4+C5H7-D1D4R3 4.000E+11 0.00 9.547E+03 !Ahmed et al. PCCP 2009 HO2+C5H8-D1D3=H2O2+C5H7-D1D4R3 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 CH3O+C5H8-D1D3=CH3OH+C5H7-D1D4R3 1.096E+12 0.00 4.999E+03 !Ahmed et al. PCCP 2009 O2+C5H8-D1D3=HO2+C5H7-D1D4R3 2.000E+13 0.00 4.756E+04 !Ahmed et al. PCCP 2009 C2H5+C5H8-D1D3=C2H6+C5H7-D1D4R3 5.000E+10 0.00 1.034E+04 !Ahmed et al. PCCP 2009 C2H3+C5H8-D1D3=C2H4+C5H7-D1D4R3 4.000E+11 0.00 1.680E+04 !Ahmed et al. PCCP 2009 CH3O2+C5H8-D1D3=CH3O2H+C5H7-D1D4R3 4.040E+12 0.00 1.770E+04 !Ahmed et al. PCCP 2009 !--------------------------------------------------------------------------------------------------------------------------------------! !new reactions 26.04.12 (Westbrook coefficients)C4H6O-D1K3 (C2H3COCH3) nheptane specie !--------------------------------------------------------------------------------------------------------------------------------------! C4H6O-D1K3+OH=C4H5O-D1K3R4+H2O 6.883E+06 1.73 7.531E+02 C4H6O-D1K3+HO2=C4H5O-D1K3R4+H2O2 7.933E+03 2.55 1.649E+04 C4H6O-D1K3+CH3O2=C4H5O-D1K3R4+CH3O2H 1.000E+13 0.00 1.938E+04 C4H5O-D1K3R4=>CH2CO+C2H3 2.016E+15 0.35 2.630E+04 C4H6O-D1K4+H=C4H5O-D1K4R4+H2 4.000E+13 0.00 4.199E+03 C4H6O-D1K4+OH=C4H5O-D1K4R4+H2O 2.690E+10 0.76 -3.401E+02 C4H6O-D1K4+O2=C4H5O-D1K4R4+HO2 2.000E+13 0.50 4.221E+04 C4H6O-D1K4+O=C4H5O-D1K4R4+OH 5.000E+12 0.00 1.790E+03 C4H6O-D1K4+HO2=C4H5O-D1K4R4+H2O2 2.800E+12 0.00 1.360E+04 C4H6O-D1K4+CH3=C4H5O-D1K4R4+CH4 1.700E+12 0.00 8.439E+03 C4H6O-D1K4+CH3O=C4H5O-D1K4R4+CH3OH 1.150E+11 0.00 1.280E+03 C4H6O-D1K4+CH3O2=C4H5O-D1K4R4+CH3O2H 1.000E+12 0.00 9.500E+03 C4H5O-D1K4R4=>CO+C3H5 1.000E+13 0.00 1.721E+04 !reduced C4H5O-D1K4R4=>C2H3+CH2CO 3.700E+13 0.00 2.868E+04 C5H8O-D1K5+H=C5H7O-D1K5R5+H2 4.000E+13 0.00 4.199E+03 C5H8O-D1K5+OH=C5H7O-D1K5R5+H2O 2.690E+10 0.76 -3.401E+02 C5H8O-D1K5+O2=C5H7O-D1K5R5+HO2 2.000E+13 0.50 4.221E+04 C5H8O-D1K5+O=C5H7O-D1K5R5+OH 5.000E+12 0.00 1.790E+03 C5H8O-D1K5+HO2=C5H7O-D1K5R5+H2O2 2.800E+12 0.00 1.360E+04 C5H8O-D1K5+CH3=C5H7O-D1K5R5+CH4 1.700E+12 0.00 8.439E+03 C5H8O-D1K5+CH3O=C5H7O-D1K5R5+CH3OH 1.150E+11 0.00 1.280E+03 C5H8O-D1K5+CH3O2=C5H7O-D1K5R5+CH3O2H 1.000E+12 0.00 9.500E+03 C5H7O-D1K5R5=CO+C4H7P-1 1.580E+13 0.00 1.721E+04 C5H7O-D1K5R5=C3H5+CH2CO 3.700E+13 0.00 2.868E+04 !Ranzi'08 C5H7O-D1K3R5=C2H4+C2H3CO 2.016E+15 0.35 2.640E+04 ! !------------ !C5H11-1, C5H10-1 and C5H10-2 reactions C2H4+N-C3H7=C5H11-1 8.500E+10 0.00 7.800E+03 C2H5+C3H6=C5H11-2 8.500E+10 0.00 7.800E+03 CH3+C4H8-1=C5H11-3 8.500E+10 0.00 7.800E+03 H+C5H10-1=C5H11-1 1.000E+13 0.00 2.900E+03 H+C5H10-1=C5H11-2 1.000E+13 0.00 1.200E+03 H+C5H10-2=C5H11-2 1.000E+13 0.00 2.900E+03 H+C5H10-2=C5H11-3 1.000E+13 0.00 2.900E+03 C5H11-1=>C5H11-2 5.480E+08 1.62 3.876E+04 DUPLICATE C5H11-2=>C5H11-1 1.740E+07 2.01 4.128E+04 DUPLICATE C5H11-1=>C5H11-3 1.390E+09 0.98 3.376E+04 C5H11-3=>C5H11-1 4.410E+07 1.38 3.628E+04 C5H11-1=>C5H11-2 2.540E+09 0.35 1.976E+04 DUPLICATE C5H11-2=>C5H11-1 1.610E+08 0.74 2.228E+04 DUPLICATE C5H11-2=>C5H11-3 9.590E+08 1.39 3.970E+04 C5H11-3=>C5H11-2 9.590E+08 1.39 3.970E+04 C5H10-1+H=C5H9-D1R3+H2 4.900E+07 2.00 5.000E+03 !Ahmed et al. PCCP 2009 C5H10-1+OH=C5H9-D1R3+H2O 4.680E+07 1.61 -3.585E+01 !Ahmed et al. PCCP 2009 C5H10-1+O=C5H9-D1R3+OH 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 C5H10-1+CH3=C5H9-D1R3+CH4 4.000E+11 0.00 9.500E+03 !Ahmed et al. PCCP 2009 C5H10-1+HO2=C5H9-D1R3+H2O2 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 C5H10-1+CH3O=C5H9-D1R3+CH3OH 1.096E+12 0.00 5.000E+03 !Ahmed et al. PCCP 2009 C5H10-1+O2=C5H9-D1R3+HO2 2.000E+13 0.00 4.760E+04 !Ahmed et al. PCCP 2009 C5H10-2+H=C5H9-D1R3+H2 4.900E+07 2.00 5.000E+03 !Ahmed et al. PCCP 2009 C5H10-2+OH=C5H9-D1R3+H2O 4.680E+07 1.61 -3.585E+01 !Ahmed et al. PCCP 2009 C5H10-2+O=C5H9-D1R3+OH 2.360E+05 2.50 2.200E+03 !Ahmed et al. PCCP 2009 C5H10-2+CH3=C5H9-D1R3+CH4 4.000E+11 0.00 9.500E+03 !Ahmed et al. PCCP 2009 C5H10-2+HO2=C5H9-D1R3+H2O2 4.880E+12 0.00 1.700E+04 !Ahmed et al. PCCP 2009 C5H10-2+CH3O=C5H9-D1R3+CH3OH 1.096E+12 0.00 5.000E+03 !Ahmed et al. PCCP 2009 C5H10-2+O2=C5H9-D1R3+HO2 2.000E+13 0.00 4.760E+04 !Ahmed et al. PCCP 2009 C5H10-1=C3H5+C2H5 1.000E+16 0.00 7.100E+04 !Ranzi'08 C5H10-1=CH3+C4H7P-1 5.010E+16 0.00 8.450E+04 !Ranzi'08 C5H10-2=C2H5+C3H5 1.000E+16 0.00 7.100E+04 !Ranzi'08 C5H10-2=CH3+C4H7S-1 1.000E+16 0.00 7.300E+04 !Ranzi'08 !--------------------------------------------------------------------------------------------------------------------------------------! !End of hexene mechanism !--------------------------------------------------------------------------------------------------------------------------------------! END !----------------------------------------------------------------------------- ! REFERENCES !----------------------------------------------------------------------------- ! HSU96: HSU, C.C.; MEBEL, A.M.; LIN, M.C. 1996HSU/MEB2346-2352 ! DEM97: DEMORE, W.B.; SANDER, S.P.; ! EIT98: EITENEER, B.; YU, C.-L.; GOLDENBERG, M.; FRENKLACH, M. ! ZEU03: THOMAS ZEUCH 2003 "REAKTIONSKINETIK VON VERBRENNUNGSPROZESSEN IN DER GASPHASE: SPEKTROSKOPISCHE ! 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