!----------------------------------------------------------------------------------------------------! !Supplemental material SM5_Mech to: ! !Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane ! ! ! !Larisa León, Lena Ruwe, Kai Moshammer, Lars Seidel, Krishna Prasad Shrestha, Xiaoxiao Wang, ! !Fabian Mauss, Katharina Kohse-Höinghaus, Nils Hansen ! ! ! !Larisa León*#, Lena Ruwe*#, Kai Moshammer, Lars Seidel, Krishna Prasad Shrestha, Xiaoxiao Wang, ! !Fabian Mauss, Katharina Kohse-Höinghaus, Nils Hansen ! ! ! ! ! !#: they both contributed equally to this work ! !*Corresponding authors: ! !Larisa León, Thermodynamics and Thermal Process Engineering, Brandenburg University of Technology, ! !Siemens-Halske-Ring 8, D-03046 Cottbus, Germany, E-mail: leonvlar@b-tu.de ! !Lena Ruwe, Department of Chemistry, Bielefeld University, Universitätsstraße 25, ! !D-33615 Bielefeld, Germany, E-mail: lena.ruwe@uni-bielefeld.de ! ! ! !----------------------------------------------------------------------------------------------------! ELEMENTS C H O N AR END SPECIES C8H10-A1M1M3 C8H10-A1M1M2 C8H10-A1M1M4 FC6H6 CH3FC6H6 C2H3FC6H6 A1 A1- A1C2H A1C2H-O A1C2H-M A1CH2 A1CH2OH A1C2H3 A1C2H3-R A1C2H5 A1CH3 A1CHO A1CO A1C2HAC A2-X A2 A2R5 A2R5- A2R5C2H A2R5C2H* ANC2HAC A3 A3- A3R5- A3R5 A1R5 A1R5- C7H7-D1D4D6 A2CH2 A2CH3 A2CH3-P A2CHO A2CO OA2CH3 OA2 P2 A4 A4- AR C C-C4H8-D2 C2H-R1T1 C2H2 C2H3O-R1OH2D1 C2H3-R1D1 C3H4O-Al1D2 C3H3O-R1K1D2 C4H6O-K2D3 C2H4-D1 C5H7O-R1K3D4 C5H9O-R1K3 C2H4O-E12 C2H5O2-R1HP2 C2H5-R1 C3H6O-Al1 C4H6O-K1D1 C3H5O-R1K1 C4H7O-R1K2 C5H8O-K3D1 C2H5O-O1 C2H5O2-P1 C2H6O2-HP1 C2H6O-OH1 C2H6 C2O-E12T1 C3H2-2R1T2 C3H3-R1T2 C3H4-D1D2 C3H4-T1 C3H5-R1D2 C3H5O-O1D2 C3H6O-OH1D2 C3H5-R2D1 C3H6-D1 C4H7O-R1Al4 C5H9O-R1K4 C6H11O-R1K4 C5H8O-K1D1 C5H9O-R1K2 C6H11O-R1K3 C3H8 C4H-R1T1T3 C4H10 C4H10O2-HP1 C4H10O2-HP2 C4H2-T1T3 C4H4-D1T3 C4H5-R1T2 C4H5-R1T3 C4H5-R3T1 C4H6-T1 C4H6-T2 C4H6-D1D3 C4H6-D1D2 C4H7-R1D1Me2 C4H7O-O1D3 C4H7O2-OO1D3 C4H7O2-OO3D1 C4H7O-O3D1 C4H8O2-HP3D1 C4H8O2-HP1D3 C4H7O2-R1HP1D3 C4H7O2-R1HP2D3 C4H6O3-A3HP4 C4H6O3-Al1HP2D3 C4H7O4-OO1HP2D3 C4H6O-E12D3 C4H7O4-OO2HP1D3 C4H7-R1D3 C4H7-R3D1 C4H7-R2D2 C4H8-D1 T-C4H8-D2 C4H8O3-Al1HP2 C4H8O3-Al1HP3 C4H8O3-Al1HP4 C4H8O3-K2HP1 C4H8O3-K2HP3 C4H8O3-K3HP1 C4H8O-E12 C4H8O-E13 C4H8O-E14 C4H8O-E23 C4H9-R1 C4H9-R2 C6H11O-R1K2 C5H10O-Al1 C5H9O-R1K1 C4H9O-O1 C4H9O-O2 C4H9O2-R2HP1 C4H9O2-R3HP1 C4H9O2-R1HP4 C4H9O2-R1HP2 C4H9O2-R2HP3 C4H9O2-R1HP3 C4H9O2-OO1 C4H9O2-OO2 C4H904-OO2HP1 C4H904-OO3HP1 C4H904-OO4HP1 C4H9O4-OO1HP2 C4H9O4-OO2HP3 C4H9O4-OO1HP3 C6H11O-R1K1 C6H12O-Al1 C5H12-Me2 C5H12 C5H11-R1 C5H11-R2 C5H11-R3 C5H11-R1Me3 C5H11-R2Me3 C5H11-R1Me2 C5H11-R2Me2 C5H10-D1 C5H10-D2 C5H9-R1D4 C5H9-R4D1 C5H9-R3D1 C5H9-R1D3 C5H9-R2D3 C5H8-D1D3 C5H8-D1D4 C5H7-R1D2D4 C5H7-R1D3MD2 C5H7-R1D2-D3Me2 C5H2-R1R3D1-D2T4 C5H3-R3D1-D2T4 CyC5H4O-K1D2D4 CyC5H5O-OH1D2D4 CyC5H5-R1D2D4 CyC5H5O-O1D1D3 CyC5H6-D1D3 C6H-R1T1T3T5 C6H10-D1D5 C6H2-T1T3T5 C6H3-R1T1D3-D5 C6H4-D3T1T5 OA1 OHA1 C6H6-D1D3T5 C6H8-D1T5 C6H9-R1D1D5 C6H9-R2D1D5 A1CH3-M OA1CH3-M OHA1CH3-M CYC6H4-D1D3T5 C-C6H7-R1D1D3D5 CH CH2-1 CH2-3 C2H5O-R1OH2 C3H5O-R1Al3 C3H5O-R2OH1D2 C4H7O-R1K3 C2H3O-R1Al2 C2H4O-OH1D1 C2H2O-K1D1 CH2O CH2OH CH3 C3H4O-K1D1 C2H4O-Al1 C2H5O-R1OH1 C2H3O-R1K1 C2H3O2-K1O1 C2H3O3-OO1K1 C2H4O3-K1HP1 C3H5O-R1K2 C3H6O-K2 CH3O C2H6O-E1 CH3O2 CH3O2H CH3OH CH4 CO CO2 H H2 C4H2O-K1D1-D3 H2O H2O2 HCCO HCO HO2 HOCHO HOCH2O C2H4O3-OO1OH2 I-A1C2H2 C5H10-D1Me2 C5H10-D2Me2 C5H10-D1Me3 C5H8-D1D3Me2 C5H8-D1-D2Me3 C5H9-R1D3Me3 C5H9-R1D2Me3 C5H9-R1D2Me2 C5H9-R1D3Me2 C5H9-R1MD2 C4H6O-Al1D2Me2 C4H5O-R1K1D2Me2 C3H7-R2 C4H8O-R1K1Me2 C3H7O-O2 C3H7O2-OO2 C3H8O-HP2 C4H10-Me2 C4H3-R2D1T3 C4H5-R2D1D3 C4H6O-E13MD2 C4H7O-R1OH3MD2 C4H7O2-R1HP3MD2 C4H6O3-Al1HP3MD2 C4H7-R1D2Me2 C5H7O-R1K1D3Me3 C4H7O-O1D2Me2 C4H7O2-OO1D2Me2 C4H8O2-HP1D2Me2 C4H7O4-OO1HP3MD2 C4H8O-OH1D2Me2 C4H8-D1Me2 C4H8O-E12Me2 C4H9O2-R1HP3Me2 C4H9O2-R2HP1Me2 C4H8O3-Al1HP2Me2 C4H9O-R2OH1Me2 C4H9-R1Me2 C4H9O-O1Me2 C4H9O2-OO1Me2 C4H10O2-HP1Me2 C4H9O4-OO2HP1Me2 C6H5-R3T1T5 C6H7-R3D1D3D5 C4H9O3-OO2OH1Me2 N2 N-A1C2H2 C3H7-R1 C4H7O-R1K1 C4H8O-Al1 C3H7O-O1 C3H7O2-OO1 C3H8O-HP1 C4H3-R1D1T3 C4H5-R1D1D3 C6H5-R1T2T4 C6H7-R1D1D3D5 O O2 OCHO OH C3H7O-R2OH2 C4H9O2-R1HP2Me2 C4H9-R2Me2 C4H9O-O2Me2 C4H9O2-OO12Me2 C4H10O2-HP2Me2 TOLA2 C3H7O2-R1HP1 C3H7O2-R1HP3 C3H7O2-R1HP2 C3H6O-E12 C3H6O-E13 C2H4O2-HP1D1 C3H7O4-OO2HP1 C3H7O4-OO1HP2 !CH3COCH2OOH C3H7O4-OO1HP3 C3H6O3-Al1HP3 C3H6O3-K2HP1 C3H7O4-R2HP1HP3 C3H7O4-R1HP2HP3 C3H6O2-HP1D2 C2H5O-R1E1 C2H5O3-OO1E1 C2H5O3-R1E1HP2 C2H4O4-Al1E1HP2 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-D1 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 H+CH2O=HCO+H2 6.600E+14 0.00 9.704E+03 ! Friedrichs, 2002 (Int. J. Chem. Kinet.) O+CH2O=OH+HCO 4.200E+11 0.57 2.771E+03 ! BAU92 CH2O+CH3=HCO+CH4 1.000E+11 0.00 6.091E+03 ! WAR94 OH+CH2O=HCO+H2O 6.022E+12 0.00 0.000E+00 ! DEM97 HO2+CH2O=H2O2+HCO 4.124E+04 2.50 1.020E+04 ! EIT98 CH2O+O2=HO2+HCO 6.000E+13 0.00 4.077E+04 ! BAU92 !----------------------------------------------------------------------------- !CH3 REACTIONS !----------------------------------------------------------------------------- CH3+M=H+CH2-3+M 1.000E+16 0.00 9.052E+04 ! BAU92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+M=CH+H2+M 6.900E+14 0.00 8.240E+04 ! MAR92 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ O+CH3=H+CH2O 4.600E+13 0.00 0.000E+00 ! ZEU03 O+CH3=H+CO+H2 3.800E+13 0.00 0.000E+00 ! ZEU03 CH3+O2=OH+CH2O 3.400E+11 0.00 8.933E+03 ! BAU92 OH+CH3=H+CH3O 1.260E+14 0.00 1.548E+04 ! SLO89 HO2+CH3=OH+CH3O 1.800E+13 0.00 0.000E+00 ! BAU92 H+CH3(+M)=CH4(+M) 1.26E+14 0.00 0.000E+00 ! BAU2004 LOW / 3.9E23 -1.80 0.000E+00 / TROE / 0.37 3315.0 61.0 / H2/2.8/H2O/18.28/CO2/4.28/O2/1.28/N2/1.14/Ar/1/ !He/1 C2H6(+M)=CH3+CH3(+M) 8.500E+21 -1.37 9.125E+04 ! Baulch 2005!A/4.500E+21! updated 19/04/2016 ! erro(+/-0.3) LOW / 4.565E+49 -8.37 9.401E+04 / ! A/1.565E+49! error(+/-0.5) TROE/ 0.68 73.0 1180.0 / ! H2/1.0/H2O/6.40/CO2/1.50/O2/0.45/N2/0.40/AR/0.35/CO/0.75/ ! Griffith & Barnard CH3+CH3=C2H4-D1+H2 5.400E+13 0.00 1.606E+04 ! Baulch 2005 ! A/5.419E+13 !error limit (+/-0.3) HO2+CH3=CH4+O2 2.600E+13 0.00 0.000E+00 ! WAR84 HCO+CH3=CO+CH4 1.210E+14 0.00 0.000E+00 !Tsang 1986 !----------------------------------------------------------------------------- !CH3O REACTIONS !----------------------------------------------------------------------------- CH3O(+M)=H+CH2O(+M) 5.450E+13 0.00 1.350E+04 ! CURRAN2002 LOW / 2.344E+25 -2.70 3.060E+04 / CO/ 1.90/CO2/ 3.80/H2/ 2.50/H2O/12.00/ H+CH3O=CH2O+H2 1.800E+13 0.00 0.000E+00 ! BAU92 CH3O+O2=HO2+CH2O 4.000E+10 0.00 2.126E+03 ! BAU92 CH2O+CH3O=>HCO+CH3OH 6.000E+11 0.00 3.296E+03 ! WES88 HCO+CH3OH=>CH2O+CH3O 6.500E+09 0.00 1.366E+04 ! WES88 O+CH3O=CH3+O2 1.100E+13 0.00 0.000E+00 ! BAU92 O+CH3O=OH+CH2O 1.400E+12 0.00 0.000E+00 ! BAU92 !----------------------------------------------------------------------------- !CH2OH REACTIONS !----------------------------------------------------------------------------- CH2OH+M=H+CH2O+M 5.000E+13 0.00 2.508E+04 ! WAR84 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ H+CH2OH=CH2O+H2 3.000E+13 0.00 0.000E+00 ! WAR84 CH2OH+O2=HO2+CH2O 1.000E+13 0.00 7.165E+03 ! WAR84 !----------------------------------------------------------------------------- !CH3O2 REACTIONS !----------------------------------------------------------------------------- CH3O2+M=>CH3+O2+M 7.240E+16 0.00 2.654E+04 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH3+O2+M=>CH3O2+M 1.410E+16 0.00 -1.099E+03 ! WES88 CO/ 0.75/CO2/ 1.50/H2O/ 6.50/O2/ 0.40/AR/ 0.35/N2/ 0.40/ CH2O+CH3O2=>HCO+CH3O2H 1.300E+11 0.00 9.004E+03 ! WES88 HCO+CH3O2H=>CH2O+CH3O2 2.500E+10 0.00 1.010E+04 ! WES88 CH3+CH3O2=>CH3O+CH3O 3.800E+12 0.00 -1.194E+03 ! WES88 CH3O+CH3O=>CH3+CH3O2 2.000E+10 0.00 0.000E+00 ! WES88 HO2+CH3O2=>CH3O2H+O2 4.600E+10 0.00 -2.603E+03 ! WES88 CH3O2H+O2=>HO2+CH3O2 3.000E+12 0.00 3.900E+04 ! WES88 CH3O2+CH3O2=>CH2O+CH3OH+O2 1.800E+12 0.00 0.000E+00 ! WES88 CH3O2+CH3O2=>CH3O+CH3O+O2 3.700E+12 0.00 2.197E+03 ! WES88 !----------------------------------------------------------------------------- !CH4 REACTIONS !----------------------------------------------------------------------------- H+CH4=CH3+H2 6.140E+05 2.50 9.587E+03 ! BAU2005 O+CH4=OH+CH3 6.923E+08 1.56 8.479E+03 ! BAU92 OH+CH4=CH3+H2O 1.600E+07 1.83 2.771E+03 ! BAU92 HO2+CH4=H2O2+CH3 1.100E+13 0.00 2.463E+04 ! CHE93 CH2-3+CH4=CH3+CH3 1.300E+13 0.00 9.530E+03 ! DOB85 CH+CH4=H+C2H4-D1 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-R1T1 REACTIONS !------------------------------------------------------------------------------ O+C2H-R1T1=CH+CO 1.000E+13 0.00 0.000E+00 ! BAU92 C2H-R1T1+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 HCCO+CH=C2H2+CO 3.000E13 0.00 0.000E+00 ! GRI 3.0 HCCO+CH2-1=C2H3-R1D1+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-R1T1+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-R1T1+H2 1.005E+10 1.64 3.030E+04 ! BAU2005 OH+C2H2=H2O+C2H-R1T1 2.63E+06 2.14 1.70E+04 ! Senosiain et al. J. Phys. Chem. A Vol 109 No. 27 2005 O+C2H2=CH2-3+CO 2.348E+08 1.40 2.206E+03 ! Baulch 2005 O+C2H2=H+HCCO 9.392E+08 1.40 2.206E+03 ! Baulch 2005 C2H2+O2=OH+HCCO 2.000E+08 1.50 3.009E+04 ! MIL82 C2H-R1T1+C2H2=H+C4H2-T1T3 3.000E+14 0.00 0.000E+00 ! BAU94 CH3+C2H2=C3H5-R1D2 1.396E+04 2.21 16.49E+03 !1994DIA/LIN3923-3927 CH3+C2H2=C3H4-D1D2+H 5.159E+06 0.86 22.15E+03 !1999DAV/LAW5889-5899 OH+C2H2=C2H2O-K1D1+H 2.70E+03 2.47 -1.26E+03 ! Senosiain et al. J. Phys. Chem. A Vol 109 No. 27 2005 PLOG/ 0.00001 2.70E+03 2.47 -1.26E+03 / PLOG/ 0.01 1.58E+03 2.56 -8.44E+02 / PLOG/ 0.025 1.52E+04 2.28 -2.92E+02 / PLOG/ 0.1 3.02E+05 1.92 5.98E+02 / PLOG/ 1.0 7.53E+06 1.55 2.10E+03 / PLOG/ 10.0 5.10E+06 1.65 3.40E+03 / PLOG/ 100.0 1.46E+04 2.45 4.47E+03 / OH+C2H2=CO+CH3 6.14E+05 1.62 -7.31E+02 ! Senosiain et al. J. Phys. Chem. A Vol 109 No. 27 2005 PLOG/ 0.0001 6.14E+05 1.62 -7.31E+02 / PLOG/ 0.01 4.76E+05 1.68 -3.30E+02 / PLOG/ 0.025 4.37E+06 1.40 2.26E+02 / PLOG/ 0.1 7.65E+07 1.05 1.11E+03 / PLOG/ 1.0 1.28E+09 0.73 2.58E+03 / PLOG/ 10.0 4.31E+08 0.92 3.73E+03 / PLOG/ 100.0 8.25E+05 1.77 4.69E+03 / !------------------------------------------------------------------------------ !C2H2O-K1D1 REACTIONS !------------------------------------------------------------------------------ C2H2O-K1D1+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+C2H2O-K1D1=CH3+CO 1.800E+13 0.00 3.368E+03 ! BAU92 O+C2H2O-K1D1=HCO+HCO 2.300E+12 0.00 1.361E+03 ! BAU92 OH+C2H2O-K1D1=HCO+CH2O 1.000E+13 0.00 0.000E+00 ! BAU92 C2H2O-K1D1+O=CO2+CH2-3 1.750E+12 0.00 1350.00 ! GRI 3.0 C2H2O-K1D1+H=HCCO+H2 5.000E+13 0.00 8000.00 ! GRI 3.0 C2H2O-K1D1+O=HCCO+OH 1.000E+13 0.00 8000.00 ! GRI 3.0 C2H2O-K1D1+OH=HCCO+H2O 7.500E+12 0.00 2000.00 ! GRI 3.0 CH+CH2O=C2H2O-K1D1+H 9.460E+13 0.00 -5150.00 ! GRI 3.0 C2H2O-K1D1+CH3=C2H5-R1+CO 5.000E+12 0.00 0000.00 ! GRI 3.0 !------------------------------------------------------------------------------ !C2H3-R1D1 REACTIONS !------------------------------------------------------------------------------ C2H3-R1D1(+M)=C2H2+H(+M) 3.9E+08 1.62 37754.26 LOW / 2.58e+27 -3.4 36525.69 / TROE/ 0.65 1.00E+98 1.0E-7 / H2/ 2.5/ H2O/ 16.00/ CO2/ 3.75/ O2/ 1.125/ N2/1.0/ Ar/0.875/ !He/0.875/ ! Griffith and Barnard values scaled to N2 H+C2H3-R1D1=C2H2+H2 1.200E+13 0.00 0.000E+00 ! BAU92 O+C2H3-R1D1=OH+C2H2 1.000E+13 0.00 0.000E+00 ! BAU92 OH+C2H3-R1D1=C2H2+H2O 5.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3-R1D1=CH3+CO 1.000E+13 0.00 0.000E+00 ! BAU92 O+C2H3-R1D1=HCO+CH2-3 1.000E+13 0.00 0.000E+00 ! BAU92 C2H3-R1D1+O2=HCO+CH2O 4.580E+16 -1.39 1.013E+03 ! GRI C2H3-R1D1+O2=O+C2H3O-R1Al2 3.030E+11 0.29 1.099E+01 ! GRI C2H3-R1D1+O2=HO2+C2H2 1.337E+06 1.61 -3.838E+02 ! GRI C2H3-R1D1+CH3=CH4+C2H2 1.810E+13 0.00 0.000E+00 ! LAUF/FAH C2H3-R1D1+HCO=C3H4O-Al1D2 1.831E+13 0.00 0.000E+00 ! Tsang86 C3H4O-Al1D2+H = C2H4-D1+HCO 1.08E+11 0.454 5820.00 != C2H4-D1+H C3H4O-Al1D2+O => C2H3-R1D1+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O C3H4O-Al1D2+O = CH2O+C2H2O-K1D1 1.90E+07 1.80 220.00 != C2H4-D1+O C3H4O-Al1D2+OH => C2H3-R1D1+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH C3H4O-Al1D2+C2H3-R1D1 = C4H6-D1D3+HCO 2.80E+21 -2.440 14720.00 != C2H4-D1+C2H3-R1D1 !------------------------------------------------------------------------------- !CH3O REACTIONS !------------------------------------------------------------------------------- C2H3O-R1K1=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+C2H3O-R1K1=C2H2O-K1D1+H2 2.000E+13 0.00 0.000E+00 ! BAU92 !------------------------------------------------------------------------------- !C2H3O-R1Al2 REACTIONS !------------------------------------------------------------------------------- H+C2H3O-R1Al2=C2H2O-K1D1+H2 2.000E+13 0.00 0.000E+00 ! KARB97 C2H3O-R1Al2(+M)=CH3+CO(+M) 2.930E+12 0.29 40161.00 ! MILLER/KLIPP SEE LEPLAT 2011 LOW / 6.55E+37 -6.11 42436.00/ TROE/ 1.8 10. 500. 5200./ C2H3O-R1Al2(+M)=C2H2O-K1D1+H(+M) 1.430E+15 -0.15 45605.00 ! MILLER/KLIPP SEE LEPLAT 2011 LOW / 1.96E+32 -4.67 43398.00/ TROE/ 0.55 1E+15 1E-15 1E+15/ C2H3O-R1Al2+H=CH3+HCO 2.20E+13 0.00 0.00 ! GRI C2H3O-R1Al2+OH=C2H2O-K1D1+H2O 1.20E+13 0.00 0.00 ! GRI C2H3O-R1Al2+OH= CH2OH+HCO 3.01E+13 0.00 0.00 ! GRI C2H3O-R1Al2+CH3=C2H5-R1+CO+H 4.90E+14 -0.50 0.00 ! GRI C2H3O-R1Al2+HO2=CH2O+HCO+OH 7.00E+12 0.00 0.00 ! GRI C2H3O-R1Al2+HO2=C2H4O-Al1+O2 3.00E+12 0.00 0.00 ! GRI !------------------------------------------------------------------------------- !C2H4-D1 REACTIONS !------------------------------------------------------------------------------- C2H4-D1+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-R1D1=C2H4-D1 8.000E+13 0.00 0.000E+00 ! FAH91 MOD ZEU03 H+C2H4-D1=C2H3-R1D1+H2 2.350E+02 3.62 2.648E+03 ! BAU2005 OH+C2H4-D1=C2H3-R1D1+H2O 2.200E+13 0.00 5.947E+03 ! BAU92 O+C2H4-D1=H+C2H3O-R1Al2 4.730E+06 1.88 1.827E+02 ! BAU94 O+C2H4-D1=HCO+CH3 8.100E+06 1.88 1.827E+02 ! BAU94 O+C2H4-D1=C2H2O-K1D1+H2 6.800E+05 1.88 1.827E+02 ! BAU94 CH2-1+CH3=H+C2H4-D1 1.600E+13 0.00 -5.685E+02 ! BAU94 !------------------------------------------------------------------------------- ! Additional reaction to connect olefins and aldehydes at low temperature !------------------------------------------------------------------------------- C2H4-D1 + HO2 = C2H4O-Al1 + OH 6.030E+09 0.0 7.949E+03 ! 1986TSA/HAM1087 uncomented 13-12-11 !------------------------------------------------------------------------------- !C2H4O-Al1 REACTIONS !------------------------------------------------------------------------------- C2H4O-Al1+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+C2H4O-Al1=C2H3O-R1K1+H2 2.100E+09 1.16 2.412E+03 ! BAU92 H+C2H4O-Al1=C2H3O-R1Al2+H2 2.000E+09 1.16 2.412E+03 ! BAU92 O+C2H4O-Al1=OH+C2H3O-R1K1 5.000E+12 0.00 1.815E+03 ! BAU92 O+C2H4O-Al1=OH+C2H3O-R1Al2 8.000E+11 0.00 1.815E+03 ! BAU92 OH+C2H4O-Al1=C2H3O-R1K1+H2O 2.300E+10 0.73 -1.123E+03 ! BAU92 HO2+C2H4O-Al1=H2O2+C2H3O-R1K1 3.010E+12 0.00 1.194E+04 ! BAU92 C2H4O-Al1+O2=HO2+C2H3O-R1K1 4.000E+13 0.00 3.924E+04 ! BAU92 CH2-3+C2H4O-Al1=CH3+C2H3O-R1K1 2.500E+12 0.00 3.798E+03 ! WAR84 CH3+C2H4O-Al1=CH4+C2H3O-R1K1 2.000E-06 5.64 2.460E+03 ! BAU92 C2H4O-Al1=C2H3O-R1K1+H 5.000E+14 0.00 8.790E+04 ! CEC 1992 C2H4O-Al1=CH4+CO 1.000E+15 0.00 8.500E+04 ! Yasunaga 2008 C2H4O-Al1=C2H2O-K1D1+H2 3.000E+14 0.00 8.400E+04 ! CEC 1992 C2H4O-Al1+OH=C2H3O-R1Al2+H2O 1.720E+05 2.40 8.150E+02 ! Taylor 1996 C2H4O-Al1+CH3=C2H3O-R1Al2+CH4 6.000E+12 0.00 1.100E+04 ! Yasunaga 2008 C2H4O-Al1+HO2=C2H3O-R1Al2+H2O2 1.000E+12 0.00 1.400E+04 ! Yasunaga 2008 !------------------------------------------------------------------------------- !C2H5-R1 REACTIONS !------------------------------------------------------------------------------- C2H5-R1=C2H4-D1+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-R1=CH4+C2H4-D1 1.140E+12 0.00 0.000E+00 ! BAU92 C2H5-R1+C2H5-R1=C2H4-D1+C2H6 1.400E+12 0.00 0.000E+00 ! BAU92 C2H5-R1+O2=HO2+C2H4-D1 1.100E+10 0.00 -1.505E+03 ! CHE93 CH3+CH3=C2H5-R1+H 3.421E+13 0.00 1.606E+04 ! Baulch 2005!error(+/-0.3) ! A/5.421E+13 O+C2H5-R1=H+C2H4O-Al1 4.600E+13 0.00 0.000E+00 ! HAC02 O+C2H5-R1=CH2O+CH3 3.300E+13 0.00 0.000E+00 ! HAC02 O+C2H5-R1=OH+C2H4-D1 2.500E+13 0.00 0.000E+00 ! HAC02 !------------------------------------------------------------------------------- !C2H5O-O1 REACTIONS !------------------------------------------------------------------------------- C2H5O-O1=H+C2H4O-Al1 2.510E+14 0.00 2.317E+04 ! BAT79 C2H5O-O1=CH2O+CH3 1.000E+15 0.00 2.159E+04 ! BAT79 C2H5O-O1+O2=HO2+C2H4O-Al1 5.010E+12 0.00 3.989E+03 ! ZAB83 OH+C2H5O-O1=C2H4O-Al1+H2O 1.320E+12 0.00 0.000E+00 ! GRO86 H+C2H5O-O1=C2H4O-Al1+H2 1.800E+13 0.00 0.000E+00 ! CHE93 !------------------------------------------------------------------------------- !CH3CHOOH REACTIONS !------------------------------------------------------------------------------- C2H5O-R1OH1=H+C2H4O-Al1 1.000E+14 0.00 2.508E+04 ! CHE93 H+C2H5O-R1OH1=C2H4O-Al1+H2 3.000E+13 0.00 0.000E+00 ! CHE93 OH+C2H5O-R1OH1=C2H4O-Al1+H2O 1.510E+13 0.00 0.000E+00 ! GRO86 O+C2H5O-R1OH1=OH+C2H4O-Al1 1.200E+14 0.00 0.000E+00 ! GRO86 C2H5O-R1OH1+O2=HO2+C2H4O-Al1 1.200E+13 0.00 0.000E+00 ! GRO86 !------------------------------------------------------------------------------- !C2H5O-R1OH2 REACTIONS !------------------------------------------------------------------------------- C2H5O-R1OH2=OH+C2H4-D1 1.000E+14 0.00 3.344E+04 ! CHE93 H+C2H5O-R1OH2=C2H4O-Al1+H2 5.000E+13 0.00 0.000E+00 ! BAR82 C2H4-D1+OH(+M)=C2H5O-R1OH2(+M) 5.420E+12 0.0 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/ C2H5O-R1OH2+O2=C2H4O3-OO1OH2 1.00E+12 0.0 -1100.0 ! MARINOV 1998 C2H4O3-OO1OH2=CH2O+CH2O+OH 6.00E+10 0.0 24500.0 ! MARINOV 1998 C2H5O-R1OH2=C2H4O-Al1+H 3.00E+13 0.0 38000.0 ! C2H5O-R1OH2+M=C2H4O-Al1+H+M 5.00E+13 0.0 1860.0 ! C2H5O-R1OH2+O2=C2H4O-Al1+HO2 8.40E+15 -1.20 0.0 ! C2H5O-R1OH2+OH=C2H4O-Al1+H2O 1.50E+13 0.0 0.0 C2H5O-R1OH2+O=C2H4O-Al1+OH 9.04E+13 0.0 0.0 !------------------------------------------------------------------------------- !C2H6 REACTIONS !------------------------------------------------------------------------------- H+C2H6=C2H5-R1+H2 1.400E+09 1.50 7.428E+03 ! BAU92 O+C2H6=OH+C2H5-R1 1.000E+09 1.50 5.828E+03 ! BAU92 OH+C2H6=C2H5-R1+H2O 7.200E+06 2.00 8.598E+02 ! BAU92 CH2-3+C2H6=CH3+C2H5-R1 2.200E+13 0.00 8.670E+03 ! WES88 CH3+C2H6=CH4+C2H5-R1 1.500E-07 6.00 6.067E+03 ! BAU92 HO2+C2H6=H2O2+C2H5-R1 1.700E+13 0.00 2.052E+04 ! BAU92 C2H6+O2=HO2+C2H5-R1 6.000E+13 0.00 5.183E+04 ! BAU92 !------------------------------------------------------------------------------- !C2H6O-OH1 REACTIONS !------------------------------------------------------------------------------- C2H6O-OH1(+M)=CH3+CH2OH(+M) 5.940E+23 -1.68 9.116E+04 ! Marinov 1999 LOW / 2.88E+85 -18.90 109914.00/ TROE/ 0.5 200.0 890.0 4600.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ C2H6O-OH1(+M)=C2H4-D1+H2O(+M) 2.790E+13 0.09 6.614E+04 ! Marinov 1999 LOW / 2.57E+83 -18.85 86452.00/ TROE/ 0.7 350.0 800.0 3800.0/ H2O/5.0/ C2H6O-OH1(+M)=C2H4O-Al1+H2(+M) 7.240E+11 0.10 9.101E+04 ! Marinov 1999 LOW / 4.46E+87 -19.42 115586.00/ TROE/ 0.9 900.0 1100.0 3500.0/ H2O/5.0/ C2H6O-OH1(+M)=C2H5-R1+OH(+M) 1.250E+23 -1.54 9.600E+04 ! Marinov 1999 LOW / 3.25E+85 -18.81 114930.00/ TROE/ 0.5 300.0 900.0 5000.0/ H2O/5.0/ H2/2.0/ CO2/3.0/ C2H6O-OH1+OH=C2H5O-R1OH2+H2O 6.200E+03 2.68 -5.760E+02 ! Xu 2007 C2H6O-OH1+OH=C2H5O-R1OH1+H2O 1.310E+05 2.43 -1.457E+03 ! Xu 2007 C2H6O-OH1+OH=C2H5O-O1+H2O 2.810E+02 2.97 -5.800E+02 ! Xu 2007 C2H6O-OH1+H=C2H5O-R1OH2+H2 1.880E+03 3.20 7.150E+03 ! Park 2003 C2H6O-OH1+H=C2H5O-R1OH1+H2 1.790E+05 2.53 3.420E+03 ! Park 2003 C2H6O-OH1+H=C2H5O-O1+H2 5.550E-23 10.60 -4.459E+03 ! Park 2003 C2H6O-OH1+O=C2H5O-R1OH2+OH 9.690E+02 3.23 4.658E+03 ! Wu 2007 C2H6O-OH1+O=C2H5O-R1OH1+OH 1.450E+05 2.41 8.760E+02 ! Wu 2007 C2H6O-OH1+O=C2H5O-O1+OH 1.460E-03 4.73 1.727E+03 ! Wu 2007 C2H6O-OH1+CH3=C2H5O-R1OH2+CH4 3.300E+02 3.30 1.229E+04 ! Xu 2004 C2H6O-OH1+CH3=C2H5O-R1OH1+CH4 2.000E+01 3.37 7.635E+03 ! Xu 2004 C2H6O-OH1+CH3=C2H5O-O1+CH4 2.000E+00 3.57 7.722E+03 ! Xu 2004 C2H6O-OH1+HO2=C2H5O-R1OH1+H2O2 8.200E+03 2.55 1.075E+04 ! Marinov 1999 C2H6O-OH1+HO2=C2H5O-R1OH2+H2O2 1.230E+04 2.55 1.575E+04 ! Marinov 1999 C2H6O-OH1+HO2=C2H5O-O1+H2O2 2.500E+12 0.00 2.400E+04 ! Marinov 1999 !------------------------------------------------------------------------------- ! DME REACTIONS - only considering simple reaction for bimolecular addition (reverse) !------------------------------------------------------------------------------- C2H6O-E1=CH3+CH3O 4.860E+55 -11.56 1.021E+05 ! REV / 1.173E+54 -11.88 2.310E+04 / C2H6O-E1(+M)=CH3+CH3O(+M) 2.33E+19 -0.66 84.139E+3 ! Sivaramakrishna 2011 LOW / 1.72E+59 -11.40 93.296E+3 / TROE / 1.0 1.0E-30 880.0 / H2/3.0/H2O/9.0/CH4/3.0/CO/2.25/CO2/3.0/C2H6/4.5/AR/1.0/N2/1.5/C2H6O-E1/5.0/ C2H6O-E1+O2=C2H5O-R1E1+HO2 4.10E+13 0.00 44.910E+3 ! Zhao 2007 C2H6O-E1+OH=C2H5O-R1E1+H2O 1.95E+07 1.90 -0.366E+3 ! Sivaramakrishna 2011 C2H6O-E1+CH3=C2H5O-R1E1+CH4 2.68E+01 3.78 9.632E+3 ! Zhao 2007 C2H6O-E1+H=C2H5O-R1E1+H2 3.94E+00 4.13 1.780E+3 ! Sivaramakrishna 2011 C2H6O-E1+HO2=C2H5O-R1E1+H2O2 2.00E+13 0.00 16.500E+3 ! Zhao 2007 C2H5O-R1E1=CH2O+CH3 1.20E+13 0.00 25.750E+3 ! Zhao 2007 C2H5O-R1E1+O2=>OH+2CH2O 9.53E+10 0.40 3.416E+3 ! Prince 2015 C2H5O-R1E1+O2=C2H5O3-OO1E1 2.00E+12 0.00 0.000 ! Prince 2015 2C2H5O3-OO1E1=>O2+2CH3O+2CH2O 1.31E+14 -1.10 -0.366E+3 ! Prince 2015 C2H5O3-OO1E1=C2H5O3-R1E1HP2 2.20E+09 0.00 15.846E+3 ! Burke 2015 plog/ 1.000e-003 1.940e+029 -6.99 22446./ plog/ 1.000e-002 4.070e+027 -6.16 21619./ plog/ 1.000e+000 2.520e+025 -4.76 22691./ plog/ 2.000e+000 5.970e+024 -4.48 22868./ plog/ 1.000e+001 4.440e+021 -3.38 22386./ plog/ 2.000e+001 4.520e+019 -2.74 21803./ plog/ 5.000e+001 5.720e+016 -1.82 20829./ plog/ 1.000e+002 3.700e+014 -1.13 20034./ C2H5O3-R1E1HP2=OH+2CH2O 1.50E+13 0.00 20.500E+3 ! Burke 2015 plog/ 1.000e-003 1.660e+023 -4.53 22243./ plog/ 1.000e-002 5.300e+025 -4.93 24158./ plog/ 1.000e+000 7.810e+022 -3.50 23156./ plog/ 2.000e+000 4.980e+022 -3.35 23062./ plog/ 1.000e+001 8.460e+022 -3.22 23559./ plog/ 2.000e+001 9.090e+022 -3.14 23899./ plog/ 5.000e+001 4.590e+022 -2.94 24262./ plog/ 1.000e+002 1.400e+022 -2.72 24407./ C2H5O3-R1E1HP2+O2=OH+C2H4O4-Al1E1HP2 2.86E+16 -1.48 1.873E+3 ! Prince 2015 C2H4O4-Al1E1HP2=>OH+CH2O+CO2+H 5.00E+16 0.00 43.00E+3 ! Prince 2015 !------------------------------------------------------------------------------- ! C2H2 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=H+C3H2-2R1T2 3.000E+13 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 212) !------------------------------------------------------------------------------- ! C3H3-R1T2 REACTIONS !------------------------------------------------------------------------------- CH+C2H2=C3H3-R1T2 5.000E+12 0.00 -1.194E+02 ! WAR84 (SEE ZEUCH 2003, PAGE 213) C2H2+CH2-1=C3H3-R1T2+H 2.000E+13 0.00 0.000E+00 ! 6.000E+13/MIL92 (SEE ZEUCH 2003, PAGE 213) / C2H2+CH2-3=C3H3-R1T2+H 5.000E+12 0.00 6.620E+03 ! Baulch 2005 !A/1.204E+13 !error limit (+/-0.3-0.6) a O+C3H3-R1T2=>C2H3-R1D1+CO 3.800E+13 0.00 0.000E+00 ! WES88 C3H3-R1T2+O2=>CH2O+HCCO 1.000E+11 0.00 2.866E+03 ! WES88 !------------------------------------------------------------------------------- ! C3H4-D1D2 REACTIONS !------------------------------------------------------------------------------- H+C3H4-T1=CH3+C2H2 5.200E+13 0.00 1.912E+03 ! Fernandes 2005 (NIST) (1-hexene 11.03.13)doubled CH2-3+C2H2=C3H4-T1 2.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4-T1 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4-T1=C3H3-R1T2+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4-T1=C3H3-R1T2+H2O 3.000E+12 0.00 0.000E+00 ! ATK84 CH3+C3H4-T1=CH4+C3H3-R1T2 2.000E+12 0.00 7.691E+03 ! WES88 C2H-R1T1+C3H4-T1=C2H2+C3H3-R1T2 1.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, PAGE 213 C2H3-R1D1+C3H4-T1=C2H4-D1+C3H3-R1T2 1.000E+12 0.00 7.691E+03 ! WES88 O+C3H4-T1=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4-T1=HCO+C2H3-R1D1 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4-T1=CH2O+C2H3-R1D1 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) OH+C3H4-T1=HCO+C2H4-D1 1.000E+12 0.00 0.000E+00 ! ATK84 (SEE ZEUCH 2003, PAGE 213) C3H4-D1D2=C3H4-T1 1.070E+14 0.00 6.430E+04 ! KIEFER 94 (1-hexene 11.03.13) CH2-3+C2H2=C3H4-D1D2 4.000E+12 0.00 6.616E+03 ! BAU92 (SEE ZEUCH 2003, PAGE 213) CH2-1+C2H2=C3H4-D1D2 6.000E+13 0.00 0.000E+00 ! BAU92 (SEE ZEUCH 2003, PAGE 213) H+C3H4-D1D2=C3H3-R1T2+H2 1.000E+12 0.00 1.500E+03 ! WES88 OH+C3H4-D1D2=C3H3-R1T2+H2O 6.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) CH3+C3H4-D1D2=CH4+C3H3-R1T2 2.000E+12 0.00 7.691E+03 ! WES88 C2H-R1T1+C3H4-D1D2=C2H2+C3H3-R1T2 1.000E+13 0.00 0.000E+00 ! WES88 O+C3H4-D1D2=CH2O+C2H2 1.000E+12 0.00 0.000E+00 ! WES88 O+C3H4-D1D2=HCO+C2H3-R1D1 1.000E+12 0.00 0.000E+00 ! WES88 OH+C3H4-D1D2=CH2O+C2H3-R1D1 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) OH+C3H4-D1D2=HCO+C2H4-D1 1.000E+12 0.00 0.000E+00 ! ATK88 (SEE ZEUCH 2003, PAGE 212) !-------------------------------------------------------------------------------! !Added reaction for C3H4-D1D2 isomerization via H assisted --------------------------! by Krishna 12-06-2017 C3H4-D1D2+H=C3H4-T1+H 2.440E+10 1.04 2.159E+03 ! Miller et al. J. PHYS. CHEM. A 2008, 112, 9429???9438 PLOG / 1.00E-03 8.490E+10 8.900E-01 2.503E+03 / PLOG / 3.90E-02 1.480E+13 2.600E-01 4.103E+03 / PLOG / 1.00E+00 2.480E+15 -3.300E-01 6.436E+03 / PLOG / 1.00E+01 2.350E+25 -3.230E+00 1.316E+04 / PLOG / 1.00E+02 1.020E+24 -2.670E+00 1.555E+04 / DUPLICATE C3H4-D1D2+H=C3H4-T1+H 2.440E+10 1.04 2.159E+03 ! Miller et al. J. PHYS. CHEM. A 2008, 112, 9429???9438 PLOG /1.000E-03 1.000E-10 0.00E+00 0.000E+00 / PLOG /3.900E-02 1.000E-10 0.00E+00 0.000E+00 / PLOG /1.000E+00 1.000E-10 0.00E+00 0.000E+00 / PLOG /1.000E+01 1.790E+07 1.98E+00 4.521E+03 / PLOG /1.000E+02 4.630E+04 2.62E+00 4.466E+03 / DUPLICATE !------------------------------------------------------------------------------- ! C3H5-R1D2 REACTIONS !------------------------------------------------------------------------------- C3H5-R1D2+M=H+C3H4-D1D2+M 1.500E+11 0.84 5.972E+04 ! BAU05 C3H5-R1D2+CH3O=CH2O+C3H6-D1 3.011E+13 0.00 0.000E+00 !TSA91 !ADD BUT SHOW NO INFLUENCE H+C3H5-R1D2=C3H4-D1D2+H2 3.000E+12 0.00 0.000E+00 ! TSA91 , reduced hexene related 090313 C3H5-R1D2+OH=C3H4-D1D2+H2O 1.530E+13 0.00 0.000E+00 ! TSA91 HO2+C3H5-R1D2=OH+C3H5O-O1D2 1.900E+12 0.00 -1.200E+03 C3H5-R1D2+O2=>CH2O+C2H3O-R1Al2 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH C3H5-R1D2+O2=>C3H4O-Al1D2+OH 4.580E+08 -0.1 -1.080E+04 ! EST GLOBAL REACTIONS ZEUCH !----------------------------------------------------------------------------- !REACTIONS OF C3H5-R2D1 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H5-R2D1=C2H2+CH3 2.163E+10 -8.31 4.511E+04 !CURRAN02 C3H5-R2D1+O2=C3H4-D1D2+HO2 1.337E+06 1.61 -3.838E+02 !CURRAN02 C3H5-R2D1+O2=C3H5O-R1K2+O 3.030E+11 0.29 1.099E+01 !CURRAN02 C3H5-R2D1+O2=CH2O+C2H3O-R1K1 4.580E+16 -1.39 1.013E+03 !CURRAN02 C3H5-R2D1+H=C3H4-D1D2+H2 3.333E+12 0.00 0.000E+00 !CURRAN02 C3H5-R2D1+CH3=C3H4-D1D2+CH4 1.000E+11 0.00 0.000E+00 !CURRAN02 C3H5-R2D1=C3H4-D1D2+H 3.508E+14 -0.44 4.089E+04 !CURRAN02 C3H4-T1+H=C3H5-R2D1 8.850E+51 -13.04 12325.0 ! MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429???9438 PLOG/ 0.0010 8.850E+51 -13.040 12325.0/ ! PLOG/ 0.0390 3.170E+52 -12.690 14226.0/ ! PLOG/ 1.0000 2.870E+53 -12.510 16853.0/ ! PLOG/ 10.0000 9.510E+51 -11.740 18331.0/ ! PLOG/ 100.0000 4.510E+52 -11.580 22207.0/ ! DUPLICATE ! C3H4-T1+H=C3H5-R2D1 8.850E+51 -13.04 12325.0 ! PLOG/ 0.0010 1.970E+46 -11.91 7456.0/ ! PLOG/ 0.0390 2.590E+45 -11.23 8046.0/ ! PLOG/ 1.0000 6.930E+39 -9.110 7458.0/ ! PLOG/ 10.0000 6.800E+34 -7.290 6722.0/ ! PLOG/ 100.0000 5.650E+29 -5.390 6150.0/ ! DUPLICATE C3H5-R2D1=C3H5-R1D2 2.000E+13 0.00 4.710E+04 ! NIST !------------------------------------------------------------------------------- ! C3H5O-O1D2 REACTIONS !------------------------------------------------------------------------------- C3H5O-O1D2=CH2O+C2H3-R1D1 2.510E+14 0.00 2.340E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) C3H5O-O1D2=H+C3H4O-Al1D2 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) C3H5O-O1D2=HCO+C2H4-D1 1.000E+15 0.00 2.160E+04 ! CURRAN REACTION RATES CHANGE (SEE KARBACHER) !------------------------------------------------------------------------------- ! C3H6O-OH1D2 REACTIONS !------------------------------------------------------------------------------- C3H6-D1+OH=C3H6O-OH1D2+H 2.290E+13 0.07 1.058E+04 ! Allyl Alcohol ! Zador et.al., Phys. Chem. Chem. Phys., 2009, 11, 11040???11053 PLOG/ 0.0013 2.670E+13 0.05 10611.0/ ! PLOG/ 0.0100 2.750E+13 0.05 10623.0/ ! PLOG/ 0.0130 2.870E+13 0.04 10634.0/ ! PLOG/ 0.0250 1.590E+14 -0.16 11125.0/ ! PLOG/ 0.1000 3.100E+14 -0.22 11407.0/ ! PLOG/ 0.1315 3.780E+14 -0.24 11458.0/ ! PLOG/ 1.0000 9.150E+07 1.42 10087.0/ ! PLOG/ 10.0000 3.660E+05 2.14 10410.0/ ! PLOG/ 100.0000 8.190E+02 2.84 10481.0/ C4H7O-R1OH3MD2+HO2=>C3H5O-R2OH1D2+CH2O+OH 1.446E+13 0.00 0.0 ! REF:CURRAN ESTIMATE C4H8-D1Me2+C3H5O-R2OH1D2=C4H7-R1D2Me2+C3H6O-OH1D2 7.940E+11 0.00 20500.0 ! C3H5O-R2OH1D2+H2O2=C3H6O-OH1D2+HO2 3.010E+09 0.00 2583.0 ! C3H6O-OH1D2+OH=C3H5O-R2OH1D2+H2O 5.060E+12 0.00 5960.0 ! C3H6O-OH1D2+H=C3H5O-R2OH1D2+H2 3.900E+05 2.50 5821.0 ! C3H6O-OH1D2+O2=C3H5O-R2OH1D2+HO2 4.000E+13 0.00 60690.0 ! C3H6O-OH1D2+CH3=C3H5O-R2OH1D2+CH4 2.400E+11 0.00 8030.0 ! C3H5O-R2OH1D2+CH3=C4H8O-OH1D2Me2 3.000E+13 0.00 0.000E+00 ! C3H5O-R2OH1D2+H=C3H6O-OH1D2 1.000E+14 0.00 0.000E+00 ! C3H5O-R2OH1D2+O2=>CH2OH+CO+CH2O 4.335E+12 0.00 0.000E+00 ! C3H5O-R2OH1D2=C2H2+CH2OH 2.163E+40 -8.31 45110.0 ! C3H4-D1D2+OH=C3H5O-R2OH1D2 1.110E+12 0.00 -304.0 ! C3H5O-R2OH1D2=CH2O+C2H3-R1D1 9.240E+10 0.87 30460.0 ! C3H5O-R2OH1D2=C3H4O-Al1D2+H 1.110E+11 0.48 36770.0 ! C3H5O-R2OH1D2=HCO+C2H4-D1 9.240E+10 0.87 30460.0 ! C3H6O-OH1D2=CH2O+C2H4-D1 1.570E+10 0.50 4.029E+04 ! analogy to c4h8o C3H6O-OH1D2=C3H4-D1D2+H2O 2.330E+12 0.50 5.839E+04 ! analogy to c4h8o !------------------------------------------------------------------------------- ! C3H6-D1 REACTIONS !------------------------------------------------------------------------------- C3H6-D1=CH3+C2H3-R1D1 8.000E+14 0.00 8.797E+04 ! HID92 PLOG/3.00E-1 2.500E+14 0.00 8.797E+04/ PLOG/2.30E0 8.000E+14 0.00 8.797E+04/ PLOG/8.00E0 1.700E+15 0.00 8.797E+04/ PLOG/1.40E1 2.000E+15 0.00 8.797E+04/ C3H6-D1=C3H4-D1D2+H2 4.000E+13 0.00 7.994E+04 ! HID92 PLOG/3.00E-1 2.000E+13 0.00 7.994E+04/ PLOG/2.30E0 4.000E+13 0.00 7.994E+04/ PLOG/8.00E0 6.000E+13 0.00 7.994E+04/ PLOG/1.40E1 8.000E+13 0.00 7.994E+04/ C3H6-D1=CH4+C2H2 3.500E+12 0.00 6.996E+04 ! HID92 PLOG/3.00E-1 1.800E+12 0.00 6.996E+04/ PLOG/2.30E0 3.500E+12 0.00 6.996E+04/ PLOG/8.00E0 5.700E+12 0.00 6.996E+04/ PLOG/1.40E1 6.700E+12 0.00 6.996E+04/ C3H6-D1=>H+C3H5-R1D2 2.500E+15 0.00 8.660E+04 ! TSA91 !------------------------------------------------------------------------------- !H, OH, O, CH3, CH2, C2H5-R1, HCO, O2 !------------------------------------------------------------------------------- H+C3H6-D1=C3H5-R1D2+H2 1.700E+05 2.50 2.484E+03 ! TSA91 (corect) ! C3H6-D1+H=C2H4-D1+CH3 8.800E+16 -1.05 6.461E+03 ! YASUNAGA 2012 : Tsang, W. J.Phys.Chem.Ref.Data 1991, 20, 221./laskin et al ijck 32 589-614 2000 ! PLOG / 0.1 4.400E+16 -1.05 6461.0 / ! 8.80E+16 ! 1/2 =4.400E+16! 1/3= 2.933E+16 ! 3/4 =6.600E+16 ! PLOG / 1.0 4.000E+21 -2.39 11180.0 / ! 8.00E+21 ! 1/2 =4.000E+21! 1/3= 2.666E+21 ! 3/4 =6.000E+21 ! PLOG / 10.0 1.650E+24 -3.04 15610.0 / ! 3.30E+24 ! 1/2 =1.650E+24! 1/3= 1.100E+24 ! 3/4 =2.450E+24 !C3H6-D1+H=C2H4-D1+CH3 8.000E+21 -2.390 1.118E+04 !Laskin 2000 C3H6-D1+H=C2H4-D1+CH3 2.670E+12 0.47 5.431E+03 ! Burke 2015 PLOG/ 0.0013 1.540E+09 1.35 2.542E+03/ ! 1.540E+09 ! > by 30% [2.002E+09] ! < by 30% [1.078E+09] PLOG/ 0.0400 7.880E+10 0.87 3.599E+03/ ! 7.880E+10 ! > by 30% [1.024E+11] ! < by 30% [5.516E+10] PLOG/ 1.0000 2.670E+12 0.47 5.431E+03/ ! 2.670E+12 ! > by 30% [3.471E+12] ! < by 30% [1.869E+12] PLOG/ 10.0000 9.250E+22 -2.60 1.289E+04/ ! 9.250E+22 ! > by 30% [1.202E+23] ! < by 30% [6.475E+22] PLOG/ 100.0000 1.320E+23 -2.42 1.650E+04/ ! 1.320E+23 ! > by 30% [1.716E+23] ! < by 30% [9.240E+22] DUPLICATE ! C3H6-D1+H=C2H4-D1+CH3 2.670E+12 0.47 5.431E+03 ! > PLOG / 10.0000 1.240E+05 2.52 3.679E+03 / ! 1.240E+05 !> by 30% [1.612E+05] ! < by 30% [8.680E+04] PLOG / 100.0000 2.510E+03 2.91 3.980E+03 / ! 2.510E+03 !> by 30% [3.263E+03] ! < by 30% [1.757E+03] DUPLICATE ! OH+C3H6-D1=C3H5-R1D2+H2O 8.000E+12 0.00 0.000E+00 ! SCH85 (SEE ZEUCH 2003, P215) O+C3H6-D1=OH+C3H5-R1D2 1.750E+11 0.70 5.882E+03 ! Tsang 1991 CH3+C3H6-D1=CH4+C3H5-R1D2 1.000E+12 0.00 7.989E+03 ! HID92 C3H6-D1+CH3O=C3H5-R1D2+CH3OH 8.990E+01 2.95 1.198E+04 !Same as C3H6-D1+CH3O !1991TSA221-273 CH2-3+C3H6-D1=CH3+C3H5-R1D2 7.226E+11 0.00 6.200E+03 ! 1991TSA221-273 C2H5-R1+C3H6-D1=C2H6+C3H5-R1D2 1.000E+11 0.00 9.196E+03 ! WES84 C3H6-D1+HCO=CH2O+C3H5-R1D2 1.080E+07 1.70 1.700E+04 ! Tsang 91 O+C3H6-D1=CH2O+C2H4-D1 5.900E+13 0.00 5.016E+03 ! WES84 O+C3H6-D1=HCO+C2H5-R1 3.600E+12 0.00 0.000E+00 ! WES84 O+C3H6-D1=CH3+C2H3O-R1K1 5.000E+12 0.00 5.971E+02 ! WES84 OH+C3H6-D1=CH2O+C2H5-R1 3.000E+11 0.00 0.000E+00 ! WES84 OH+C3H6-D1=CH3+C2H4O-Al1 2.000E+12 0.00 0.000E+00 ! WES84 HO2+C3H5-R1D2=O2+C3H6-D1 3.300E+12 0.00 0.000E+00 ! 1991LOD/WAL681-689 ! C3H6-D1+HO2=C3H5-R2D1+H2O2 3.000E+09 0.00 9.930E+03 ! REFERENCE? C3H6-D1+OH=C3H5-R2D1+H2O 1.110E+06 2.00 1.451E+03 ! REFERENCE? C3H6-D1+O=C3H5-R2D1+OH 6.030E+10 0.70 7.632E+03 ! REFERENCE? C3H6-D1+O2=C3H5-R2D1+HO2 1.400E+12 0.00 6.070E+04 ! REFERENCE? C3H6-D1+CH3=C3H5-R2D1+CH4 8.400E-01 3.50 1.166E+04 ! REFERENCE? C3H6-D1+H=C3H5-R2D1+H2 4.050E+05 2.50 9.794E+03 ! REFERENCE? !------------------------------------------------------------------------------- !C3H7 REACTIONS !------------------------------------------------------------------------------- C3H7-R1+M=CH3+C2H4-D1+M 1.200E+13 0.00 3.021E+04 ! TSA88 H2O/6.4/ H2/1.0/ CO2/1.5/ CO/1.0/ O2/0.45/ N2/0.4/ Ar/0.35/ H+C3H6-D1=C3H7-R1 2.500E+11 0.51 2.620E+03 ! 2006CUR250-275 C3H7-R1+O2=HO2+C3H6-D1 3.700E+16 -1.63 3.418E+03 ! DESAIN2003 H+C3H6-D1=C3H7-R2 4.240E+11 0.51 1.230E+03 ! 2006CUR250-275 C3H7-R2=CH3+C2H4-D1 2.000E+10 0.00 2.950E+04 ! WES88 C3H7-R2+O2=HO2+C3H6-D1 6.700E+20 -3.02 2.504E+03 ! DESAIN2003 !------------------------------------------------------------------------------- ! C3H8 REACTIONS !------------------------------------------------------------------------------- C3H8(+M)=CH3+C2H5-R1(+M) 4.000E+23 -1.87 9.020E+04 ! BAU05 LOW / 7.829E+18 0.00 6.498E+04 / TROE/ 0.76 1946.0 38.0 / H2O/18.3/ H2/2.8/ CO2/4.3/ CO/2.8/ O2/1.1/ N2/1.1/ Ar/1.0/ C3H8=C3H7-R1+H 1.580E+16 0.00 9.757E+04 ! DEA85 C3H8=C3H7-R2+H 6.310E+15 0.00 9.479E+04 ! DEA85 !------------------------------------------------------------------------------- !class 2 H, O, OH, HO2, CH3,O2, CH3O !------------------------------------------------------------------------------- H+C3H8=C3H7-R2+H2 1.301E+06 2.40 4.471E+03 ! TSA88 !+/-3 H+C3H8=C3H7-R1+H2 1.325E+06 2.54 6.757E+03 ! TSA88!+/-3 O+C3H8=OH+C3H7-R2 2.600E+13 0.00 4.466E+03 ! WA83 O+C3H8=OH+C3H7-R1 3.000E+13 0.00 5.756E+03 ! WA83 OH+C3H8=C3H7-R2+H2O 2.600E+06 2.00 4.630E+02 ! AT86 OH+C3H8=C3H7-R1+H2O 5.390E+06 2.00 4.510E+02 ! AT86 HO2+C3H8=H2O2+C3H7-R2 2.000E+12 0.00 1.701E+04 ! WES88 (SEE ZEUCH 2033, P213) HO2+C3H8=H2O2+C3H7-R1 1.700E+13 0.00 1.939E+04 ! WES88 (SEE ZEUCH 2033, P213) CH3+C3H8=CH4+C3H7-R2 1.300E+12 0.00 1.161E+04 ! WES88 CH3+C3H8=CH4+C3H7-R1 4.000E+11 0.00 9.506E+03 ! WES88 C3H8+O2=HO2+C3H7-R2 4.000E+13 0.00 4.765E+04 ! WES88 C3H8+O2=HO2+C3H7-R1 4.000E+13 0.00 4.901E+04 ! WES88 CH3O+C3H8=CH3OH+C3H7-R1 3.000E+11 0.00 6.998E+03 ! WES88 CH3O+C3H8=CH3OH+C3H7-R2 3.000E+11 0.00 6.998E+03 ! WES88 !------------------------------------------------------------------------------- ! Propane low temperature (taken from gallagher...complete reference) !-------------------------------------------------------------------------------------- C3H7-R1+O2=C3H7O2-OO1 2.000E+12 0.00 0.000E+00 !AHM07 C3H7-R2+O2=C3H7O2-OO2 2.000E+12 0.00 0.000E+00 !AHM07 C3H7O2-OO1+CH2O=C3H8O-HP1+HCO 5.600E+12 0.00 1.360E+04 !GAL08 REV/ 8.000E+11 0.00 1.000E+04 / C3H7O2-OO1+C2H4O-Al1=C3H8O-HP1+C2H3O-R1K1 2.800E+12 0.00 1.360E+04 !GAL08 REV/ 1.000E+12 0.00 1.000E+04 / C3H7O2-OO2+CH2O=C3H8O-HP2+HCO 5.600E+12 0.00 1.360E+04 !GAL08 REV/ 8.000E+11 0.00 1.000E+04 / C3H7O2-OO2+C2H4O-Al1=C3H8O-HP2+C2H3O-R1K1 2.800E+12 0.00 1.360E+04 !GAL08 REV/ 1.000E+12 0.00 1.000E+04 / C3H7O2-OO1+HO2=C3H8O-HP1+O2 1.750E+10 0.00 -3.275E+03 !GAL08 REV/ 3.841E+13 -0.795 3.361E+04 / C3H7O2-OO2+HO2=C3H8O-HP2+O2 1.750E+10 0.00 -3.275E+03 !GAL08 REV/ 3.855E+13 -0.796 3.361E+04 / C2H4-D1+C3H7O2-OO1=C2H3-R1D1+C3H8O-HP1 1.130E+13 0.00 3.043E+04 !GAL08 REV/ 3.000E+12 0.00 1.150E+04 / C2H4-D1+C3H7O2-OO2=C2H3-R1D1+C3H8O-HP2 1.130E+13 0.00 3.043E+04 !GAL08 REV/ 3.000E+12 0.00 1.150E+04 / CH3OH+C3H7O2-OO1=CH2OH+C3H8O-HP1 6.300E+12 0.00 1.936E+04 !GAL08 REV/ 1.000E+09 0.00 1.000E+04 / CH3OH+C3H7O2-OO2=CH2OH+C3H8O-HP2 6.300E+12 0.00 1.936E+04 !GAL08 REV/ 1.000E+09 0.00 1.000E+04 / C3H4O-Al1D2+C3H7O2-OO1=C3H3O-R1K1D2+C3H8O-HP1 2.800E+12 0.00 1.360E+04 !GAL08 REV/ 1.000E+12 0.00 1.000E+04 / C3H4O-Al1D2+C3H7O2-OO2=C3H3O-R1K1D2+C3H8O-HP2 2.800E+12 0.00 1.360E+04 !GAL08 REV/ 1.000E+12 0.00 1.000E+04 / CH4+C3H7O2-OO1=CH3+C3H8O-HP1 1.120E+13 0.00 2.464E+04 !GAL08 REV/ 7.430E+11 0.00 5.500E+03 / CH4+C3H7O2-OO2=CH3+C3H8O-HP2 1.120E+13 0.00 2.464E+04 !GAL08 REV/ 7.430E+11 0.00 5.500E+03 / C3H7O2-OO1+CH3O2=>C3H7O-O1+CH3O+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO2+CH3O2=>C3H7O-O2+CH3O+O2 1.400E+16 -1.61 1.860E+03 !GAL08 H2+C3H7O2-OO1=H+C3H8O-HP1 3.010E+13 0.00 2.603E+04 !GAL08 REV/ 4.800E+13 0.00 7.950E+03 / H2+C3H7O2-OO2=H+C3H8O-HP2 3.010E+13 0.00 2.603E+04 !GAL08 REV/ 4.800E+13 0.00 7.950E+03 / C3H7O2-OO2+C2H6=C3H8O-HP2+C2H5-R1 1.700E+13 0.00 2.046E+04 !GAL08 REV/ 5.000E+11 0.00 6.500E+03 / C3H7O2-OO1+C2H6=C3H8O-HP1+C2H5-R1 1.700E+13 0.00 2.046E+04 !GAL08 REV/ 5.000E+11 0.00 6.500E+03 / C3H7O2-OO2+C3H6O-Al1=C3H8O-HP2+C3H5O-R1K1 2.000E+11 0.00 9.500E+03 !GAL08 REV/ 5.000E+09 0.00 1.000E+04 / C3H7O2-OO1+C3H6O-Al1=C3H8O-HP1+C3H5O-R1K1 2.000E+11 0.00 9.500E+03 !GAL08 REV/ 5.000E+09 0.00 1.000E+04 / C3H7O2-OO2+C2H3O3-OO1K1=>C3H7O-O2+C2H3O2-K1O1+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO1+C2H3O3-OO1K1=>C3H7O-O1+C2H3O2-K1O1+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO2+C2H5O2-P1=>C3H7O-O2+C2H5O-O1+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO1+C2H5O2-P1=>C3H7O-O1+C2H5O-O1+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO2+C3H7O2-OO2=>O2+C3H7O-O2+C3H7O-O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO1+C3H7O2-OO1=>O2+C3H7O-O1+C3H7O-O1 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO2+C3H7O2-OO1=>C3H7O-O2+C3H7O-O1+O2 1.400E+16 -1.61 1.860E+03 !GAL08 C3H7O2-OO2+CH3=C3H7O-O2+CH3O 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 1.145E+11 0.695 2.672E+04 / C3H7O2-OO2+C2H5-R1=C3H7O-O2+C2H5O-O1 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 1.628E+13 0.094 2.913E+04 / C3H7O2-OO2+C3H7-R2=C3H7O-O2+C3H7O-O2 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 2.778E+13 0.261 2.980E+04 / C3H7O2-OO2+C3H7-R1=C3H7O-O2+C3H7O-O1 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 1.644E+13 0.125 2.780E+04 / C3H7O2-OO2+C3H5-R1D2=C3H7O-O2+C3H5O-O1D2 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 4.242E+09 0.877 1.414E+04 / C3H7O2-OO1+CH3=C3H7O-O1+CH3O 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 5.303E+12 0.009 2.692E+04 / C3H7O2-OO1+C2H5-R1=C3H7O-O1+C2H5O-O1 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 7.540E+14 -0.592 2.933E+04 / C3H7O2-OO1+C3H7-R2=C3H7O-O1+C3H7O-O2 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 1.286E+15 -0.425 3.000E+04 / C3H7O2-OO1+C3H7-R1=C3H7O-O1+C3H7O-O1 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 7.612E+14 -0.561 2.800E+04 / C3H7O2-OO1+C3H5-R1D2=C3H7O-O1+C3H5O-O1D2 7.000E+12 0.00 -1.000E+03 !GAL08 REV/ 1.964E+11 0.191 1.434E+04 / C3H8O-HP1=C3H7O-O1+OH 1.500E+16 0.00 4.250E+04 !GAL08 REV/ 1.143E+08 1.719 -4.034E+03 / C3H8O-HP2=C3H7O-O2+OH 9.450E+15 0.00 4.260E+04 !GAL08 REV/ 1.550E+06 2.406 -4.132E+03 / C3H7O-O1=C2H5-R1+CH2O 2.716E+21 -2.449 1.570E+04 !GAL08 REV/ 1.000E+11 0.00 3.496E+03 / C3H7O-O1=C3H6O-Al1+H 8.899E+10 0.746 1.980E+04 !GAL08 REV/ 4.000E+12 0.00 6.260E+03 / C3H7O-O2=CH3+C2H4O-Al1 5.328E+19 -1.696 1.714E+04 !GAL08 REV/ 1.000E+11 0.00 9.256E+03 / C3H7O-O2=C3H6O-K2+H 8.663E+14 -0.483 2.008E+04 !GAL08 REV/ 2.000E+12 0.00 7.270E+03 / C3H7O-O2+O2=C3H6O-K2+HO2 9.090E+09 0.00 3.900E+02 !GAL08 REV/ 1.000E+11 0.00 3.200E+04 / C3H7O2-OO1=C3H7O2-R1HP1 6.000E+11 0.00 2.685E+04 !GAL08 REV/ 1.117E+08 0.583 1.172E+04 / C3H7O2-OO1=C3H7O2-R1HP3 1.125E+11 0.00 2.440E+04 !GAL08 REV/ 2.716E+11 -0.507 8.936E+03 / C3H7O2-OO2=C3H7O2-R1HP2 1.800E+12 0.00 2.940E+04 !GAL08 REV/ 1.122E+10 0.119 1.181E+04 / C3H7O2-R1HP1=C3H6O-E12+OH 6.000E+11 0.00 2.200E+04 !GAL08 REV/ 1.150E+11 0.49 3.837E+04 / C3H7O2-R1HP3=C3H6O-E13+OH 7.500E+10 0.00 1.525E+04 !GAL08 REV/ 1.186E+06 1.765 2.871E+04 / C3H7O2-R1HP2=C3H6O-E12+OH 6.000E+11 0.00 2.200E+04 !GAL08 REV/ 2.780E+08 1.191 3.609E+04 / C3H7O2-R1HP1=C3H6-D1+HO2 7.834E+15 -1.30 1.595E+04 !GAL08 REV/ 1.000E+11 0.00 1.100E+04 / C3H7O2-R1HP2=C3H6-D1+HO2 3.239E+18 -2.00 1.897E+04 !GAL08 REV/ 1.000E+11 0.00 1.175E+04 / C3H7O2-R1HP3=>OH+CH2O+C2H4-D1 3.035E+15 -0.79 2.740E+04 !GAL08 C3H7O2-R1HP2=C2H4O2-HP1D1+CH3 6.540E+27 -5.14 3.832E+04 !GAL08 REV/ 4.460E+22 -4.24 1.063E+04 / C3H7O2-R1HP1=>C2H4-D1+CH2O+OH 1.310E+33 -7.01 4.812E+04 !GAL08 C3H7O4-OO2HP1=C3H7O2-R1HP1+O2 2.391E+25 -2.945 4.010E+04 !GAL08 REV/ 5.000E+12 0.00 0.000E+00 / C3H7O4-OO1HP3=C3H7O2-R1HP3+O2 2.853E+20 -1.626 3.569E+04 !GAL08 REV/ 4.520E+12 0.00 0.000E+00 / C3H7O4-OO1HP2=C3H7O2-R1HP2+O2 5.227E+22 -2.244 3.782E+04 !GAL08 REV/ 4.520E+12 0.00 0.000E+00 / C3H7O4-OO2HP1=C3H6O3-K2HP1+OH 6.000E+11 0.00 2.640E+04 !GAL08 REV/ 9.249E+04 1.329 4.892E+04 / C3H7O4-OO1HP3=C3H6O3-Al1HP3+OH 7.500E+10 0.00 2.140E+04 !GAL08 REV/ 4.101E+03 1.496 4.474E+04 / C3H7O4-OO1HP2=C3H6O3-K2HP1+OH 3.000E+11 0.00 2.385E+04 !GAL08 REV/ 1.397E+03 1.834 4.975E+04 / C3H7O4-OO1HP2=C3H7O4-R1HP2HP3 1.125E+11 0.00 2.440E+04 !GAL08 REV/ 2.391E+11 -0.499 8.920E+03 / C3H7O4-OO2HP1=C3H7O4-R1HP2HP3 9.000E+11 0.00 2.940E+04 !GAL08 REV/ 1.913E+12 -0.499 1.392E+04 / C3H7O4-R1HP2HP3=C3H6O2-HP1D2+HO2 2.560E+13 -0.49 1.777E+04 !GAL08 REV/ 3.180E+15 -1.16 1.204E+04 / C3H7O4-R2HP1HP3=C3H7O4-OO1HP3 1.255E+12 -0.36 1.394E+04 !GAL08 REV/ 6.000E+11 0.00 2.685E+04 / C3H7O4-R2HP1HP3=C3H6O2-HP1D2+HO2 1.150E+14 -0.63 1.725E+04 !GAL08 REV/ 1.564E+11 0.12 1.020E+04 / C3H6O3-K2HP1=>C2H4O-Al1+HCO+OH 9.450E+15 0.00 4.300E+04 !GAL08 C3H6O3-Al1HP3=>CH2O+C2H3O-R1Al2+OH 1.000E+16 0.00 4.300E+04 !GAL08 C3H6O3-K2HP1=>CH2O+C2H3O-R1K1+OH 1.000E+16 0.00 4.300E+04 !GAL08 C3H6O2-HP1D2=C3H5O-O1D2+OH 3.880E+19 -1.46 4.537E+04 !GAL08 REV/ 2.000E+13 0.00 0.000E+00 / C3H5O-O1D2+O2=C3H4O-Al1D2+HO2 1.000E+12 0.00 6.000E+03 !GAL08 REV/ 1.288E+11 0.00 3.200E+04 / C2H4O2-HP1D1=C2H3O-R1Al2+OH 8.400E+14 0.00 4.300E+04 !GAL08 REV/ 1.000E+11 0.00 0.000E+00 / C3H6O-E12=C2H4-D1+CH2O 6.000E+14 0.00 6.000E+04 !GAL08 REV/ 2.970E+11 1.00 3.108E+04 / C3H6O-E12+OH=>CH2O+C2H3-R1D1+H2O 5.000E+12 0.00 0.000E+00 !GAL08 C3H6O-E12+H=>CH2O+C2H3-R1D1+H2 2.630E+07 2.00 5.000E+03 !GAL08 C3H6O-E12+O=>CH2O+C2H3-R1D1+OH 8.430E+13 0.00 5.200E+03 !GAL08 C3H6O-E12+HO2=>CH2O+C2H3-R1D1+H2O2 1.000E+13 0.00 1.500E+04 !GAL08 C3H6O-E12+CH3O2=>CH2O+C2H3-R1D1+CH3O2H 1.000E+13 0.00 1.900E+04 !GAL08 C3H6O-E12+CH3=>CH2O+C2H3-R1D1+CH4 2.000E+11 0.00 1.000E+04 !GAL08 C3H6O-E13=C2H4-D1+CH2O 6.000E+14 0.00 6.000E+04 !GAL08 REV/ 2.970E+11 0.00 3.108E+04 / C3H6O-E13+OH=>CH2O+C2H3-R1D1+H2O 5.000E+12 0.00 0.000E+00 !GAL08 C3H6O-E13+O=>CH2O+C2H3-R1D1+OH 8.430E+13 0.00 5.200E+03 !GAL08 C3H6O-E13+H=>CH2O+C2H3-R1D1+H2 2.630E+07 2.00 5.000E+03 !GAL08 C3H6O-E13+CH3O2=>CH2O+C2H3-R1D1+CH3O2H 1.000E+13 0.00 1.900E+04 !GAL08 C3H6O-E13+HO2=>CH2O+C2H3-R1D1+H2O2 1.000E+13 0.00 1.500E+04 !GAL08 C3H6O-E13+CH3=>CH2O+C2H3-R1D1+CH4 2.000E+11 0.00 1.000E+04 !GAL08 C3H7O2-OO2=C3H6-D1+HO2 1.196E+43 -9.43 4.153E+04 !GAL08 REV/ 2.302E+33 -7.31 1.671E+04 / C3H7O2-OO1=C3H6-D1+HO2 4.308E+36 -7.50 3.951E+04 !GAL08 REV/ 1.023E+28 -5.617 1.944E+04 / !------------------------------------------------------------------------------- ! C4H6-D1D3 REACTIONS !------------------------------------------------------------------------------- CH2-3+C3H5-R1D2=H+C4H6-D1D3 4.000E+13 0.00 0.000E+00 ! TSA91 C2H4-D1+C2H3-R1D1=C4H6-D1D3+H 5.17E+04 2.22E+00 2.44E+03 PLOG/0.01 5.17E+04 2.22E+00 2.44E+03/ PLOG/1.0 6.76E+14 -5.33E-01 1.21E+04/ PLOG/10.0 7.72E+18 -1.566 1.80E+04/ PLOG/100.0 3.26E+27 -3.555 2.4E+047/ C4H6-D1D3=C2H2+C2H4-D1 5.62E+24 -3.11 99190.0 PLOG/1.000E-02 3.01E+72 -17.66 120300.0/ PLOG/1.000E-01 3.07E+65 -15.31 119000.0/ PLOG/1.000E+00 4.35E+54 -11.92 115200.0/ PLOG/1.000E+01 2.37E+39 -7.37 107600.0/ PLOG/1.000E+02 5.62E+24 -3.11 99190.0/ C4H6-D1D3=C3H3-R1T2+CH3 1.36E+45 -8.06 123200.0 PLOG/1.000E-02 1.63E+80 -19.09 123600.0/ PLOG/1.000E-01 9.10E+76 -17.82 126500.0/ PLOG/1.000E+00 2.63E+70 -15.65 127800.0/ PLOG/1.000E+01 1.72E+60 -12.51 127200.0/ PLOG/1.000E+02 1.36E+45 -8.06 123200.0/ C4H6-D1D3=C4H5-R2D1D3 + H 1.68E+34 -5.26 112700.0 PLOG/1.000E-02 2.42E+76 -18.57 128000.0/ PLOG/1.000E-01 1.23E+72 -16.87 128900.0/ PLOG/1.000E+00 4.18E+63 -14.05 127200.0/ PLOG/1.000E+01 4.96E+49 -9.81 121200.0/ PLOG/1.000E+02 1.68E+34 -5.26 112700.0/ C4H6-D1D3=C4H5-R1T2 + H 9.33E+36 -5.82 124300.0 PLOG/1.000E-02 1.52E+80 -19.29 128400.0/ PLOG/1.000E-01 2.06E+78 -18.32 132100.0/ PLOG/1.000E+00 1.10E+71 -15.87 133800.0/ PLOG/1.000E+01 5.68E+55 -11.27 130400.0/ PLOG/1.000E+02 9.33E+36 -5.82 124300.0/ C4H6-D1D3=C2H3-R1D1+C2H3-R1D1 1.17E+45 -8.07 128400.0 PLOG/1.000E-02 3.60E+75 -18.51 135900.0/ PLOG/1.000E-01 7.41E+76 -18.24 139400.0/ PLOG/1.000E+00 5.46E+71 -16.24 139900.0/ PLOG/1.000E+01 3.39E+60 -12.67 136300.0/ PLOG/1.000E+02 1.17E+45 -8.07 128400.0/ C4H6-D1D3=C4H4-D1T3+H2 1.86E+29 -4.07 108200.0 PLOG/1.000E-02 8.83E+74 -18.32 125800.0/ PLOG/1.000E-01 3.46E+69 -16.33 126000.0/ PLOG/1.000E+00 1.46E+60 -13.27 123700.0/ PLOG/1.000E+01 2.34E+45 -8.79 117100.0/ PLOG/1.000E+02 1.86E+29 -4.07 108200.0/ O+C4H6-D1D3=C2H2O-K1D1+C2H4-D1 1.000E+12 0.00 0.000E+00 ! CHA89 O+C4H6-D1D3=CH2O+C3H4-D1D2 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6-D1D3=C2H2O-K1D1+C2H5-R1 1.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6-D1D3=CH2O+C3H5-R1D2 2.000E+12 0.00 0.000E+00 ! CHA89 OH+C4H6-D1D3=C2H3-R1D1+C2H4O-Al1 5.000E+12 0.00 0.000E+00 ! CHA89 !------------------------C4H5-R3T1 /C4H5-R1T3 / C4H5-R1T2 Reactions-------------------- C4H5-R3T1=H+C4H4-D1T3 6.000E+13 0.00 5.040E+04 ! Belmekki 2002 C4H5-R3T1+H=C4H4-D1T3+H2 2.000E+13 0.00 0.000E+00 ! Belmekki 2002 cited Miller 1992; Belmekki 2002 also citied Braun-Unkhoff 1989 C4H5-R3T1+O=C2H-R1T1+C2H4O-Al1 1.400E+14 0.00 0.000E+00 ! Belmekki 2002 cited Slagle 1991 C4H5-R3T1+OH=C4H4-D1T3+H2O 2.000E+13 0.00 0.000E+00 ! Belmekki 2002 cited Miller 1992 C4H5-R3T1+O2=HCO+CO+C2H4-D1 3.000E+10 0.00 2.900E+03 ! Belmekki 2002 cited Miller 1992 C4H5-R1T3=H+C4H4-D1T3 4.000E+13 0.00 3.880E+04 ! Belmekki 2002 C4H5-R1T3=C4H5-R3T1 5.000E+12 0.00 3.490E+04 ! Belmekki 2002 C4H5-R1T3=C2H-R1T1+C2H4-D1 2.000E+14 0.00 5.700E+04 ! Belmekki 2002 cited Hidaka 1996 C4H5-R1T3+O2=C4H4-D1T3+HO2 1.600E+12 0.00 5.000E+03 ! Belmekki 2002 cited Glaude 1998 C4H5-R1T2=C4H5-R2D1D3 5.000E+12 0.00 5.050E+04 ! Belmekki 2002 C4H5-R1T2+O=C3H3-R1T2+CH2O 1.400E+14 0.00 0.000E+00 ! Belmekki 2002 cited Slagle 1991 C4H5-R1T2+OH=C2H3-R1D1+CO+CH3 4.000E+13 0.00 0.000E+00 ! Belmekki 2002 cited Wang 1997 C4H5-R1T2+O2=C2H2O-K1D1+CO+CH3 3.000E+10 0.00 2.900E+03 ! Belmekki 2002 cited Miller 1992 !------------------------------------------------------------------------------ C4H5-R1T2=H+C4H4-D1T3 3.000E+13 0.00 4.500E+04 ! Hidaka95 C4H5-R1T2+H=C4H5-R2D1D3+H 3.100E+26 -3.35 1.742E+04 ! Aramco 2.0 C4H5-R1T2+HO2=>OH+C2H2+C2H3O-R1K1 8.000E+11 0.00 0.000E+00 ! Aramco 2.0 C4H5-R1T2+C2H-R1T1=C3H3-R1T2+C3H3-R1T2 4.000E+12 0.00 0.000E+00 ! Aramco 2.0 citied JAM6 C4H5-R1T2+C2H2=A1+H 5.000E+14 0.00 2.500E+04 ! Aramco 2.0 citied Laskin et. al.,IJCK 32 589-614 2000 C4H5-R1T2+C2H4-D1=CyC5H6-D1D3+CH3 5.000E+14 0.00 2.500E+04 ! Aramco 2.0 citied Laskin et. al.,IJCK 32 589-614 2000 !----------------------C4H6-T1 [ 1-Butyne Reactions]---------------------------- C4H6-T1=C4H6-D1D3 2.500E+13 0.00 6.300E+04 ! Belmekki 2002 cited Hidaka 1996/[17]!Waldheim 2015 (P C4H6-T1=C4H6-D1D2 2.500E+16 0.00 6.500E+04 ! Waldheim 2015 C4H6-T1=C3H3-R1T2+CH3 3.000E+16 0.00 7.578E+04 ! Waldheim 2015 C4H6-T1+H=C4H6-D1D3+H 2.000E+13 0.00 4.000E+03 ! Belmekki 2002 cited Aramco 2.0 C4H6-T1=C4H5-R3T1+H 7.700E+14 0.00 8.790E+04 ! Belmekki 2002 C4H6-T1=C4H5-R1T3+H 9.100E+14 0.00 9.960E+04 ! Belmekki 2002 C4H6-T1+H=CH3+C3H4-D1D2 3.200E+12 0.00 1.700E+03 ! Belmekki 2002 cited Wagner 1972 C4H6-T1+H=C2H5-R1+C2H2 3.200E+12 0.00 1.700E+03 ! Belmekki 2002 cited Wagner 1972 C4H6-T1+H=H2+C4H5-R3T1 5.400E+04 2.50 -1.900E+03 ! Belmekki 2002 cited Tsang 1991 C4H6-T1+H=H2+C4H5-R1T3 2.900E+07 2.00 7.700E+03 ! Belmekki 2002 cited Chevalier 1990 C4H6-T1+CH3=CH4+C4H5-R3T1 1.500E+12 0.00 7.100E+03 ! Belmekki 2002 cited Tsang 1991 C4H6-T1+CH3=CH4+C4H5-R1T3 0.300E+00 4.00 8.200E+03 ! Belmekki 2002 cited Chevalier 1990 C4H6-T1+O=HCCO+C2H5-R1 1.500E+13 0.00 2.100E+03 ! Belmekki 2002 cited Warnatz 1994 C4H6-T1+O=OH+C4H5-R3T1 8.800E+10 0.70 3.200E+03 ! Belmekki 2002 cited Tsang 1991 C4H6-T1+O=OH+C4H5-R1T3 5.100E+13 0.00 7.800E+03 ! Belmekki 2002 cited Chevalier 1990 C4H6-T1+O=C3H6-D1+CO 2.000E+13 0.00 1.658E+03 ! Waldheim 2015 (PhD Thesis) : Imperial College London C4H6-T1+OH=C2H2O-K1D1+C2H5-R1 4.300E+11 0.00 -8.000E+02 ! Belmekki 2002 cited Boodaghians 1987 C4H6-T1+OH=>H2O+C4H5-R3T1 3.000E+06 2.00 -1.500E+03 ! Belmekki 2002 cited Tsang 1991 C4H6-T1+OH=>H2O+C4H5-R1T3 2.700E+06 2.00 -5.000E+02 ! Belmekki 2002 cited Atkinson 1986 C4H6-T1+O2=>HO2+C4H5-R3T1 1.400E+12 0.00 4.140E+04 ! Belmekki 2002 cited Ingham 1995 C4H6-T1+O2=>HO2+C4H5-R1T3 1.200E+13 0.00 4.900E+04 ! Belmekki 2002 cited Chevalier 1990 C4H6-T1+HO2=>H2O2+C4H5-R3T1 6.400E+03 2.60 1.240E+04 ! Belmekki 2002 cited Tsang 1991 C4H6-T1+HO2=>H2O2+C4H5-R1T3 6.000E+03 0.00 1.700E+04 ! Belmekki 2002 cited Chevalier 1990 C4H6-T1+C3H3-R1T2=C3H4-T1+C4H5-R3T1 4.000E+12 0.00 1.300E+04 ! Belmekki 2002 made estimation based on work of Linstedt 1991 C4H6-T1+C4H3-R2D1T3=C4H4-D1T3+C4H5-R3T1 2.000E+12 0.00 1.300E+04 ! Belmekki 2002 made estimation based on work of Linstedt 1991 !------------------------------C4H6-T2 [ 2- Butyne reactions]------------------ C4H6-D1D2=C4H6-T2 4.60E+52 -10.81 97890.0 PLOG/1.000E-02 4.32E+72 -17.68 91700.0/ PLOG/1.000E-01 9.75E+70 -16.87 94400.0/ PLOG/1.000E+00 9.31E+66 -15.41 96170.0/ PLOG/1.000E+01 1.96E+61 -13.50 97720.0/ PLOG/1.000E+02 4.60E+52 -10.81 97890.0/ C4H6-D1D3=C4H6-T2 1.92E+44 -8.39 103300.0 PLOG/1.000E-02 9.67E+74 -18.12 105400.0/ PLOG/1.000E-01 1.66E+69 -16.18 105300.0/ PLOG/1.000E+00 1.43E+61 -13.61 104200.0/ PLOG/1.000E+01 9.74E+52 -11.05 103700.0/ PLOG/1.000E+02 1.92E+44 -8.39 103300.0/ C4H6-T2=C2H2+C2H4-D1 6.13E+29 -4.47 113100.0 PLOG/1.000E-02 7.29E+70 -17.33 114100.0/ PLOG/1.000E-01 1.24E+69 -16.40 118800.0/ PLOG/1.000E+00 1.39E+62 -14.04 121100.0/ PLOG/1.000E+01 2.15E+47 -9.57 118100.0/ PLOG/1.000E+02 6.13E+29 -4.47 113100.0/ C4H6-T2=C3H3-R1T2+CH3 1.48E+48 -9.07 118400.0 PLOG/1.000E-02 3.10E+72 -17.10 110800.0/ PLOG/1.000E-01 9.36E+70 -16.33 114100.0/ PLOG/1.000E+00 1.03E+67 -14.88 117100.0/ PLOG/1.000E+01 8.02E+58 -12.32 118200.0/ PLOG/1.000E+02 1.48E+48 -9.07 118400.0/ C4H6-T2=C4H5-R2D1D3+H 1.32E+36 -5.84 120500.0 PLOG/1.000E-02 4.21E+71 -17.39 118400.0/ PLOG/1.000E-01 3.56E+71 -16.85 123700.0/ PLOG/1.000E+00 1.19E+67 -15.11 127500.0/ PLOG/1.000E+01 2.31E+54 -11.18 126200.0/ PLOG/1.000E+02 1.32E+36 -5.84 120500.0/ C4H6-T2=C4H5-R1T2+H 8.08E+33 -5.21 101000.0 PLOG/1.000E-02 1.27E+73 -17.47 116400.0/ PLOG/1.000E-01 3.19E+69 -16.06 117000.0/ PLOG/1.000E+00 1.47E+62 -13.63 115300.0/ PLOG/1.000E+01 1.10E+49 -9.64 109400.0/ PLOG/1.000E+02 8.08E+33 -5.21 101000.0/ C4H6-T2=C2H3-R1D1 + C2H3-R1D1 2.52E+43 -7.74 130100.0 PLOG/1.000E-02 9.70E+69 -17.11 125500.0/ PLOG/1.000E-01 1.44E+73 -17.36 130500.0/ PLOG/1.000E+00 1.25E+71 -16.21 135000.0/ PLOG/1.000E+01 4.35E+61 -13.12 135800.0/ PLOG/1.000E+02 2.52E+43 -7.74 130100.0/ C4H6-T2=C4H4-D1T3+H2 2.49E+33 -5.24 118600.0 PLOG/1.000E-02 7.67E+70 -17.33 117000.0/ PLOG/1.000E-01 1.59E+70 -16.63 122200.0/ PLOG/1.000E+00 1.23E+65 -14.72 125800.0/ PLOG/1.000E+01 6.29E+51 -10.62 124200.0/ PLOG/1.000E+02 2.49E+33 -5.24 118600.0/ C4H6-T2+H=CH3+C3H4-T1 6.500E+12 0.00 1.700E+03 ! Belmekki 2002 cited Wagner 1972 [19]a ! Waldheim 2015 (PhD Thesis) > [6.500E+04/2.50/1.000E+03]/ Aramco 2.0[2.600E+05] C4H6-T2+H=C4H6-D1D2+H 2.000E+13 0.00 4.000E+03 ! Belmekki 2002 cited Aramco 2.0 C4H6-T2+H=C4H5-R1T2+H2 3.400E+05 2.50 2.500E+03 ! Belmekki 2002 cited Tsang 1991 / Aramco 2.0 C4H6-T2+O=CO+C2H3-R1D1+CH3 1.500E+13 0.00 2.100E+03 ! Belmekki 2002 cited Warnatz 1984 C4H6-T2+O=C3H6-D1+CO 6.000E+13 0.00 1.787E+03 ! Waldheim 2015 (PhD Thesis) : Imperial College London C4H6-T2+O=OH+C4H5-R1T2 1.200E+11 0.70 7.600E+03 ! Belmekki 2002 cited Tsang 1991 C4H6-T2+OH=CO+C2H4-D1+CH3 4.300E+11 0.00 -8.000E+02 ! Belmekki 2002 cited Boodaghians 1987 C4H6-T2+OH=C4H5-R1T2+H2O 6.200E+06 2.00 -3.000E+02 ! Belmekki 2002 cited Tsang 1991 C4H6-T2+O2=C4H5-R1T2+HO2 4.200E+12 0.00 4.400E+04 ! Belmekki 2002 cited Ingham 1995 C4H6-T2+HO2=C4H5-R1T2+H2O2 1.900E+04 2.60 1.390E+04 ! Belmekki 2002 cited Tsang 1991 C4H6-T2+CH3=C4H5-R1T2+CH4 1.400E+14 0.00 1.850E+04 C4H6-T2+C3H3-R1T2=C3H4-T1+C4H5-R1T2 1.000E+13 0.00 1.400E+04 ! Belmekki 2002 made estimation based on work of Linstedt 1991 C4H6-T2+C4H3-R2D1T3=C4H4-D1T3+C4H5-R1T2 5.000E+12 0.00 1.400E+04 ! Belmekki 2002 made estimation based on work of Linstedt 1991 !------------------------------------------------------------------------------- ! C4H10 REACTIONS-unimolecular decomposition !------------------------------------------------------------------------------- !C4H10 !----------- C4H10(+M)=C2H5-R1+C2H5-R1(+M) 2.092E+15 0.00 7.561E+04 !OES04/1,3 uncertainity LOW/ 3.631E+18 0.00 4.958E+04/ TROE/ 0.72 1500.0 1.00E-07/ H2/ 1.0/H2O/ 6.40/CO2/ 1.50/O2/ 0.45/N2/ 0.40/AR/ 0.35/ !He/0.35 !Griffith & Barnard C4H10(+M)=C3H7-R1+CH3(+M) 4.280E+14 0.00 6.990E+04 !OES04 LOW/ 5.340E+17 0.00 4.296E+04/ TROE/ 0.72 1500.0 1.00E-07/ H2/ 1.0/H2O/ 6.40/CO2/ 1.50/O2/ 0.45/N2/ 0.40/AR/ 0.35/ !He/0.35 !Griffith & Barnard C4H10=C4H9-R1+H 1.580E+16 0.00 9.796E+04 ! DEA85 C4H10=C4H9-R2+H 1.000E+16 0.00 9.499E+04 ! DEA85 !----------- !1-C4H8 !----------- C3H5-R1D2+CH3(+M)=C4H8-D1(+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 / H2/ 1.0/H2O/ 6.40/CO2/ 1.50/O2/ 0.45/N2/ 0.40/AR/ 0.35/ !He/0.35 !Griffith & Barnard C4H8-D1=C2H3-R1D1+C2H5-R1 2.000E+18 -1.00 9.678E+04 ! CHA89 C4H8-D1=H+C4H7-R1D3 4.110E+18 -1.00 9.738E+04 ! CHA89 C4H8-D1=H+C4H7-R3D1 1.260E+15 0.00 8.250E+04 ! 1985DEA4600-4608 !----------- !T-C4H8-D2 !----------- T-C4H8-D2=H+C4H7-R3D1 4.110E+18 -1.00 9.738E+04 ! CHA89 T-C4H8-D2=CH3+C3H5-R1D2 6.500E+13 0.00 7.125E+04 ! CHA89 !------------------------------------------------------------------------------- ! C-C4H8-D2 REACTIONS !------------------------------------------------------------------------------- C-C4H8-D2=C4H6-D1D3+H2 1.000E+13 0.00 6.547E+04 ! CHA89 C-C4H8-D2=H+C4H7-R3D1 4.074E+18 -1.00 9.728E+04 ! CHA89 C-C4H8-D2=CH3+C3H5-R1D2 1.000E+16 0.00 8.008E+04 ! 1974Jeffer/Bau763 taken from NIST !----------- !C4H10-Me2 !----------- C4H10-Me2(+M)=C3H7-R2+CH3(+M) 7.550E+15 0.00 7.991E+04 !OEH04 !A factor should be scaled considering that cc efficiencies are incresing by 6.4 LOW/ 3.766E+18 0.00 5.258E+04/ TROE/ 0.25 1500.0 1.00E-07/ H2/ 1.0/H2O/ 6.40/CO2/ 1.50/O2/ 0.45/N2/ 0.40/AR/ 0.35/ !He/0.35 !Griffith & Barnard C4H10-Me2=C4H9-R2Me2+H 2.510E+98 -23.81 1.453E+05 !CURRAN02 C4H10-Me2=C4H9-R1Me2+H 9.850E+95 -23.11 1.476E+05 !CURRAN02 !----------- !C4H8-D1Me2 !----------- C4H8-D1Me2=C4H7-R1D2Me2+H 1.064E+47 -9.3 104551.0 !(C3H6-D1 1BAR) PLOG/1.00E1 2.65E+12 0.95 86483.0/ C4H8-D1Me2=C3H5-R2D1+CH3 3.300E+21 -1.2 97720.0 !(C3H6-D1=>C2H3-R1D1+CH3)/DAGAUT_1998 !--------------------------------------------------------------------------------------- !!class 2 - H abastraction (H, O, OH, HO2, CH3, O2, CH3O, CH3O2, C2H3-R1D1, C2H5-R1 ) !--------------------------------------------------------------------------------------- !C4H10 !----------- C4H10+H=C4H9-R1+H2 2.640E+14 0.00 9.380E+03 ! BAL79*2 C4H10+H=C4H9-R2+H2 3.920E+14 0.00 7.949E+03 ! BAL79*2 C4H10+O=C4H9-R1+OH 2.260E+14 0.00 7.858E+03 ! WES88*2 C4H10+O=C4H9-R2+OH 1.124E+13 0.00 5.207E+03 ! WES88*2 C4H10+OH=C4H9-R1+H2O 2.695E+06 2.00 4.510E+02 ! ATK86/2 C4H10+OH=C4H9-R2+H2O 2.600E+06 2.00 -6.140E+02 ! ATK86/2 C4H10+HO2=C4H9-R1+H2O2 4.080E+01 3.59 1.716E+04 ! AGU08 C4H10+HO2=C4H9-R2+H2O2 1.264E+02 3.37 1.372E+04 ! AGU08 C4H10+CH3=C4H9-R1+CH4 1.300E+12 0.00 1.161E+04 ! WES88 C4H10+CH3=C4H9-R2+CH4 8.000E+11 0.00 9.506E+03 ! WES88 C4H10+O2=C4H9-R1+HO2 2.500E+13 0.00 4.901E+04 ! WES88 C4H10+O2=C4H9-R2+HO2 4.000E+13 0.00 4.760E+04 ! WES88 C4H10+CH3O=C4H9-R1+CH3OH 3.000E+11 0.00 6.998E+03 ! WES88 C4H10+CH3O=C4H9-R2+CH3OH 6.000E+11 0.00 6.998E+03 ! WES88 C4H10+CH3O2=C4H9-R1+CH3O2H 1.700E+13 0.00 2.046E+04 ! CAR08 C4H10+CH3O2=C4H9-R2+CH3O2H 1.120E+13 0.00 1.770E+04 ! CAR08 C4H10+C2H3-R1D1=C4H9-R1+C2H4-D1 1.000E+12 0.00 1.800E+04 ! AHM07 C4H10+C2H3-R1D1=C4H9-R2+C2H4-D1 8.000E+11 0.00 1.680E+04 ! AHM07 C4H10+C2H5-R1=C4H9-R1+C2H6 3.162E+11 0.00 1.230E+04 ! ALL90 +/log(0.5) C4H10+C2H5-R1=C4H9-R2+C2H6 1.000E+11 0.00 1.040E+04 ! ALL90 !----------- !1-C4H8 !----------- H+C4H8-D1=C4H7-R1D3+H2 5.000E+13 0.00 3.893E+03 ! CHA89 H+C4H8-D1=C4H7-R3D1+H2 5.000E+13 0.00 5.893E+03 ! CHA89 !increase of 2000cal O+C4H8-D1=OH+C4H7-R1D3 1.300E+13 0.00 4.490E+03 ! CHA89 O+C4H8-D1=OH+C4H7-R3D1 1.300E+13 0.00 2.490E+03 ! CHA89 OH+C4H8-D1=C4H7-R1D3+H2O 1.750E+13 0.00 6.950E+03 ! CHA89 OH+C4H8-D1=C4H7-R3D1+H2O 1.750E+13 0.00 4.950E+03 ! CHA89 HO2+C4H8-D1=H2O2+C4H7-R1D3 1.000E+11 0.00 1.705E+04 ! CHA89 HO2+C4H8-D1=H2O2+C4H7-R3D1 1.000E+11 0.00 1.505E+04 ! CHA89 CH3+C4H8-D1=CH4+C4H7-R1D3 1.000E+11 0.00 7.309E+03 ! CHA89 CH3+C4H8-D1=CH4+C4H7-R3D1 1.000E+11 0.00 5.309E+03 ! CHA89 C4H8-D1+O2=HO2+C4H7-R1D3 4.000E+12 0.00 3.998E+04 ! CHA89 C4H8-D1+O2=HO2+C4H7-R3D1 4.000E+12 0.00 3.798E+04 ! CHA89 C2H5-R1+C4H8-D1=C2H6+C4H7-R1D3 1.000E+11 0.00 8.001E+03 ! CHA89 C2H5-R1+C4H8-D1=C2H6+C4H7-R3D1 1.000E+11 0.00 6.001E+03 ! CHA89 C3H5-R1D2+C4H8-D1=C3H6-D1+C4H7-R1D3 8.000E+10 0.00 1.240E+04 ! CHA89 C3H5-R1D2+C4H8-D1=C3H6-D1+C4H7-R3D1 8.000E+10 0.00 1.040E+04 ! CHA89 C4H7-R3D1+C4H8-D1=C4H7-R1D3+T-C4H8-D2 3.980E+10 0.00 1.240E+04 ! CHA89 C4H7-R3D1+C4H8-D1=C4H7-R1D3+C-C4H8-D2 3.980E+10 0.00 1.240E+04 ! CHA89 O+C4H8-D1=C2H4-D1+C2H4O-Al1 1.305E+12 0.00 8.598E+02 ! CHA89 O+C4H8-D1=CH3+C2H5-R1+CO 1.625E+13 0.00 8.598E+02 ! CHA89 O+C4H8-D1=CH2O+C3H6-D1 2.500E+12 0.00 0.000E+00 ! CHA89 OH+C4H8-D1=C2H4O-Al1+C2H5-R1 1.000E+11 0.00 0.000E+00 ! CHA89 OH+C4H8-D1=CH3+C2H6+CO 1.000E+10 0.00 0.000E+00 ! CHA89 OH+C4H8-D1=CH2O+C3H7-R1 6.500E+12 0.00 0.000E+00 ! CHA89 OH+C4H8-D1=CH3O+C3H6-D1 1.514E+13 0.00 0.000E+00 ! analogy to OH+T-C4H8-D2=C2H4O-Al1+C2H5-R1 H+C4H8-D1=CH3+C3H6-D1 1.000E+13 0.00 0.000E+00 ! analogy to OH !----------- !T-C4H8-D2 !----------- H+T-C4H8-D2=C4H7-R3D1+H2 1.000E+13 0.00 3.487E+03 ! CHA89 BY 2 OH+T-C4H8-D2=C4H7-R3D1+H2O 6.021E+01 3.19 1.516E+03 ! 2008HUY/BAR1436-1444 CH3+T-C4H8-D2=CH4+C4H7-R3D1 2.000E+11 0.00 8.192E+03 ! CHA89 BY 2 O+T-C4H8-D2=OH+C4H7-R3D1 2.600E+13 0.00 4.490E+03 ! CHA89 BY 2 T-C4H8-D2+O2=HO2+C4H7-R3D1 8.000E+12 0.00 3.998E+04 ! CHA89 BY 2 HO2+T-C4H8-D2=H2O2+C4H7-R3D1 2.000E+11 0.00 1.705E+04 ! CHA89 BY 2 C2H3-R1D1+T-C4H8-D2=C2H4-D1+C4H7-R3D1 3.884E+03 2.80 5.400E+03 ! GOL09 C2H5-R1+T-C4H8-D2=C2H6+C4H7-R3D1 2.000E+11 0.00 8.001E+03 ! CHA89 BY 2 O+T-C4H8-D2=C2H4-D1+C2H4O-Al1 1.000E+12 0.00 0.000E+00 ! CHA89 O+T-C4H8-D2=HCO+C3H7-R2 6.000E+12 0.00 0.000E+00 ! CHA89 OH+T-C4H8-D2=CH3O+C3H6-D1 1.514E+13 0.00 0.000E+00 ! H+T-C4H8-D2=CH3+C3H6-D1 5.000E+12 0.00 0.000E+00 ! !----------- ! C-C4H8-D2 !----------- H+C-C4H8-D2=C4H7-R3D1+H2 1.000E+12 0.00 3.487E+03 ! CHA89 OH+C-C4H8-D2=C4H7-R3D1+H2O 1.255E+14 0.00 3.057E+03 ! CHA89 CH3+C-C4H8-D2=CH4+C4H7-R3D1 1.000E+11 0.00 8.192E+03 ! CHA89 C2H3-R1D1+C-C4H8-D2=C2H4-D1+C4H7-R3D1 3.884E+03 2.80 5.400E+03 ! GOL09 OH+C-C4H8-D2=C2H4O-Al1+C2H5-R1 1.400E+13 0.00 0.000E+00 ! CHA89 O+C-C4H8-D2=HCO+C3H7-R2 6.030E+12 0.00 0.000E+00 ! CHA89 O+C-C4H8-D2=C2H4-D1+C2H4O-Al1 1.000E+12 0.00 0.000E+00 ! CHA89 !----------- !C4H10-Me2 (H, O, OH, HO2, CH3, O2, CH3O, CH3O2, C2H3-R1D1, C2H5-R1 ) !----------- C4H10-Me2+H=C4H9-R2Me2+H2 6.025E+05 2.40 2.583E+03 !TSANG90 C4H10-Me2+H=C4H9-R1Me2+H2 1.810E+06 2.54 6.757E+03 !TSANG90 C4H10-Me2+O=C4H9-R2Me2+OH 1.570E+05 2.50 1.113E+03 !TSANG90 C4H10-Me2+O=C4H9-R1Me2+OH 4.280E+05 2.50 3.637E+03 !TSANG90 C4H10-Me2+OH=C4H9-R2Me2+H2O 5.140E+06 1.90 -1.451E+01 !COHEN91*2 C4H10-Me2+OH=C4H9-R1Me2+H2O 3.427E+07 1.80 1.451E+03 !COHEN91/1.5 !makes it slower C4H10-Me2+HO2=C4H9-R1Me2+H2O2 6.100E+01 3.59 1.728E+04 !AGU08 C4H10-Me2+HO2=C4H9-R2Me2+H2O2 6.504E+02 3.01 1.210E+04 !AGU08 C4H10-Me2+CH3=C4H9-R2Me2+CH4 0.904E+00 3.46 4.590E+03 !TSANG90 C4H10-Me2+CH3=C4H9-R1Me2+CH4 1.360E+00 3.65 7.154E+04 !TSANG90 C4H10-Me2+O2=C4H9-R1Me2+HO2 4.040E+13 0.00 5.087E+04 !TSANG90 C4H10-Me2+O2=C4H9-R2Me2+HO2 3.970E+13 0.00 4.390E+04 !TSANG90 C4H10-Me2+CH3O=C4H9-R1Me2+CH3OH 4.820E+11 0.00 7.313E+03 !TSANG90 !uncertainty factor 10 C4H10-Me2+CH3O=C4H9-R2Me2+CH3OH 2.290E+10 0.00 2.881E+03 !TSANG90 !uncertainty factor 10 C4H10-Me2+CH3O2=C4H9-R1Me2+CH3O2H 6.620E+00 3.75 1.690E+04 !CAR08 C4H10-Me2+CH3O2=C4H9-R2Me2+CH3O2H 2.620E+02 3.12 1.110E+04 !CAR08 C4H10-Me2+C2H3-R1D1=C4H9-R1Me2+C2H4-D1 1.360E+00 3.65 5.167E+03 !TSANG90 C4H10-Me2+C2H3-R1D1=C4H9-R2Me2+C2H4-D1 0.904E+00 3.46 2.603E+03 !TSANG90 C4H10-Me2+C2H5-R1=C4H9-R1Me2+C2H6 1.390E+00 3.65 9.141E+04 !TSANG90 C4H10-Me2+C2H5-R1=C4H9-R2Me2+C2H6 0.540E+00 3.46 5.962E+03 !TSANG90 !----------- !C4H8-D1Me2 !----------- C4H8-D1Me2+H=C4H7-R1D2Me2+H2 1.720E+14 0.00 8.000E+03 !TSANG89 C4H8-D1Me2+O=C4H7-R1D2Me2+OH 1.750E+11 0.70 5.882E+03 !TSANG91 Same as C3H6-D1+O C4H8-D1Me2+OH=C4H7-R1D2Me2+H2O 3.860E+01 3.59 -1.071E+03 ! SUN2010 !increased positive the ignition delay time C4H8-D1Me2+HO2=C4H7-R1D2Me2+H2O2 0.292E+00 4.12 1.280E+04 !ZADOR08 !valid from 300K to 1200K C4H8-D1Me2+CH3=C4H7-R1D2Me2+CH4 1.5100E+12 0.00 1.000E+04 !Yas09 This makes it faster in the low temp/2 C4H8-D1Me2+O2=C4H7-R1D2Me2+HO2 9.300E+08 1.301 4.094E+04 !JU-BOZ00 /2 C4H8-D1Me2+CH3O=C4H7-R1D2Me2+CH3OH 8.990E+01 2.95 1.198E+04 !Same as C3H6-D1+CH3O !1991TSA221-273 C4H8-D1Me2+CH3O2=C4H7-R1D2Me2+CH3O2H 1.990E+12 0.00 1.710E+04 !Same as C3H6-D1+CH3O !1991TSA221-273 C4H8-D1Me2+C3H5-R1D2=C4H7-R1D2Me2+C3H6-D1 7.940E+11 0.00 2.050E+04 !CURRAN02 (westbrook and Pitz) C4H8-D1Me2+C3H5-R2D1=C4H7-R1D2Me2+C3H6-D1 7.940E+11 0.00 2.050E+04 !CURRAN02 (westbrook and Pitz) C4H8-D1Me2+C2H3-R1D1=C4H7-R1D2Me2+C2H4-D1 7.230E+11 0.00 4.372E+03 !2009GOL/ISM13357-13371 C4H8-D1Me2+O=>C2H2O-K1D1+CH3+CH3 1.200E+08 1.65 3.270E+02 ! =(C3H6+O) TS5 Jet surf C4H8-D1Me2+O=CH3O+C3H5-R2D1 3.500E+07 1.65 3.270E+02 ! =(C3H6-D1+O) TS5 k(c) C4H8-D1Me2+O=C3H7-R2+HCO 3.500E+07 1.65 3.270E+02 ! =(C3H6-D1+O) TS5 k(c) C4H7O-O1D2Me2+C4H8-D1Me2=C4H8O-OH1D2Me2+C4H7-R1D2Me2 2.700E+11 0.00 4.000E+03 !CURRAN02 !-------C4H8-D1Me2 added reaction related to C4H7-R1D1Me2------------------------------ C4H8-D1Me2=C4H7-R1D1Me2+H 7.710E+69 -16.09 1.400E+05 ! Aramco 2.0:USING HPL FROM C3H5-A+H(+M)<=>C3H6-D1(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION C4H8-D1Me2+H=C4H7-R1D1Me2+H2 8.621E+02 3.25 1.216E+04 ! Aramco 2.0: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 C4H8-D1Me2+OH=C4H7-R1D1Me2+H2O 1.093E+04 2.815 1.114E+03 ! Cheng 2017 C4H8-D1Me2+O=C4H7-R1D1Me2+OH 1.200E+11 0.700 8959.1 ! Cheng 2017 C4H8-D1Me2+O2=C4H7-R1D1Me2+HO2 2.000E+13 0.000 62270.0 ! Cheng 2017 C4H8-D1Me2+CH3=C4H7-R1D1Me2+CH4 2.000E+12 0.000 15000.0 ! Cheng 2017 C4H8-D1Me2+HO2=C4H7-R1D1Me2+H2O2 9.703E+04 2.55 24733.171 ! Cheng 2017 !--------------------------------------------------------------------------------------! !class 3 - Alkyl radical decomposition !--------------------------------------------------------------------------------------! !C4H10 !----------- ! C4H9-R1 REACTIONS !------------------------------------------------------------------------------- C4H9-R1=C2H4-D1+C2H5-R1 2.500E+13 0.00 2.880E+04 ! CHA89 C4H9-R1=H+C4H8-D1 1.260E+13 0.00 3.860E+04 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-R2 REACTIONS IN LUND FORNAT 2-C4H9 !------------------------------------------------------------------------------- C4H9-R2=H+T-C4H8-D2 2.850E+11 0.34 3.552E+04 ! CUR06 C4H9-R2=H+C4H8-D1 2.990E+11 0.59 3.682E+04 ! CU06 C4H9-R2=CH3+C3H6-D1 9.582E+10 1.04 3.036E+04 ! CUR06 !----------- !1-C4H8, C-C4H8-D2, T-C4H8-D2 !------------------------------------------------------------------------------- !C4H7-R1D3 REACTIONS !------------------------------------------------------------------------------- C4H7-R1D3=H+C4H6-D1D3 1.200E+14 0.00 4.930E+04 !CHA89 C4H7-R1D3=C2H3-R1D1+C2H4-D1 1.000E+11 0.00 3.700E+04 !CHA89 H+C4H7-R1D3=C4H6-D1D3+H2 3.160E+13 0.00 0.000E+00 !CHA89 C4H7-R1D3+C4H7-R1D3=C4H6-D1D3+C4H8-D1 3.160E+12 0.00 0.000E+00 !CHA89 CH3+C4H7-R1D3=CH4+C4H6-D1D3 1.000E+13 0.00 0.000E+00 !CHA89 C2H3-R1D1+C4H7-R1D3=C2H4-D1+C4H6-D1D3 4.000E+12 0.00 0.000E+00 !CHA89 C2H5-R1+C4H7-R1D3=C2H6+C4H6-D1D3 4.000E+12 0.00 0.000E+00 !CHA89 C2H5-R1+C4H7-R1D3=C2H4-D1+C4H8-D1 5.000E+11 0.00 0.000E+00 !CHA89 C3H5-R1D2+C4H7-R1D3=C3H6-D1+C4H6-D1D3 4.000E+13 0.00 0.000E+00 !CHA89 !------------------------------------------------------------------------------- !C4H7-R3D1 REACTIONS !------------------------------------------------------------------------------- C4H7-R3D1=H+C4H6-D1D3 1.200E+14 0.00 4.930E+04 ! CHA89 C4H7-R1D3=C3H4-D1D2+CH3 1.000E+11 0.00 3.700E+04 ! CHA89 H+C4H7-R3D1=C4H6-D1D3+H2 3.160E+13 0.00 0.000E+00 ! CHA89 C4H7-R3D1+C4H7-R3D1=C4H6-D1D3+C4H8-D1 3.160E+12 0.00 0.000E+00 ! CHA89 CH3+C4H7-R3D1=CH4+C4H6-D1D3 1.000E+13 0.00 0.000E+00 ! CHA89 C2H3-R1D1+C4H7-R3D1=C2H4-D1+C4H6-D1D3 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5-R1+C4H7-R3D1=C2H6+C4H6-D1D3 4.000E+12 0.00 0.000E+00 ! CHA89 C2H5-R1+C4H7-R3D1=C2H4-D1+C4H8-D1 5.000E+11 0.00 0.000E+00 ! CHA89 C3H5-R1D2+C4H7-R3D1=C3H6-D1+C4H6-D1D3 4.000E+13 0.00 0.000E+00 ! CHA89 !----------------------------------------------------------------------------------- !REACTIONS OF C4H7-R1D2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------------- C4H7-R1D2Me2=C3H4-D1D2+CH3 7.100E+10 1.38 5.636E+04 !Zheng05 C4H7-R1D2Me2+O=C4H6O-Al1D2Me2+H 6.030E+13 0.00 0.000E+00 !CURRAN02 C4H7-R1D2Me2+O2=C4H6O-Al1D2Me2+OH 2.470E+13 -0.45 2.302E+04 !CURRAN02 C4H7-R1D2Me2+O2=C3H5O-R1K2+CH2O 7.140E+15 -1.21 2.105E+04 !CURRAN02 C4H7-R1D2Me2+O2=>C3H4-D1D2+CH2O+OH 7.290E+29 -5.71 2.145E+04 !CURRAN02 C4H7-R1D2Me2+CH3O2=CH3O+C4H7O-O1D2Me2 7.000E+12 0.00 -1.000E+03 !CURRAN02 C4H7-R1D2Me2+HO2=C4H7O-O1D2Me2+OH 1.200E+11 0.50 -1.967E+03 !GOLD11 C3H5+HO2=C3H4O+OH !----------------------C4H7-R1D1Me2 REACTIONS---------------------------------------! Added from Krishna Buta Mechanism C4H7-R1D2Me2=C4H7-R1D1Me2 1.300E+55 -14.53 7.380E+04 ! Aramco 2.0 :DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: PLOG /1.00E-01 1.30E+55 -14.5 7.38E+04 / ! PLOG /1.00E+00 5.00E+51 -13.0 7.33E+04 / ! PLOG /1.00E+01 9.70E+48 -11.7 7.37E+04 / ! PLOG /1.00E+02 4.86E+44 -9.84 7.34E+04 / ! C4H7-R1D1Me2=C3H4-T1+CH3 1.200E+14 0.00 3.700E+04 ! Fenard 2015/Peng Zhao 2015: 2009 Yasunaga et al. C4H7-R1D1Me2+H=C3H4-D1D2+CH4 3.333E+12 0.00 0.000E+00 ! Aramco 2.0:DAGAUT, P. ET AL., CST 71, 111(1990). C4H7-R1D1Me2+H=C3H4-T1+CH4 3.340E+12 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000!3.00E+13 Peng zhao 2015:Est C4H7-R1D1Me2+O=C3H6-D1+HCO 6.000E+13 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000 C4H7-R1D1Me2+OH=>C3H6-D1+HCO+H 5.000E+12 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000 C4H7-R1D1Me2+HO2=>C3H6-D1+HCO+OH 2.000E+13 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000 C4H7-R1D1Me2+HCO=C4H8-D1Me2+CO 9.000E+13 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000 C4H7-R1D1Me2+CH3=C3H4-T1+C2H6 1.000E+11 0.00 0.000E+00 ! Aramco 2.0:LASKIN ET AL. IJCK 32 589-614 2000 C4H7-R1D1Me2+O2=C3H6O-K2+HCO 3.100E+31 -5.94 5.748E+03 ! Aramco 2.0:ANALOGY C2H3-R1D1+O2 KLIPPENSTEIN C4H7-R1D1Me2+O2=C4H6O-Al1D2Me2+OH 2.700E+19 -2.14 5.142E+03 ! Aramco 2.0:ANALOGY C2H3-R1D1+O2 KLIPPENSTEIN !------------------------------------------------------------------------------- !C4H10-Me2 !----------- C4H9-R2Me2=H+C4H8-D1Me2 8.300E+13 0.00 38.15E+03 !TSANG90 C4H9-R1Me2=C3H6-D1+CH3 9.504E+11 0.773 3.070E+04 !YASUNAGA11(Curran06) C4H9-R1Me2=C4H8-D1Me2+H 1.710E+13 0.12 3.368E+04 !CURRAN06 !----------- !C4H8-D1Me2 !----------- !--------------------------------------------------------------------------------------! !class 4 - Alkyl radical + O2 direct formation of olefin and HO2 !--------------------------------------------------------------------------------------! !C4H10 !----------- ! C4H9-R1 REACTIONS !------------------------------------------------------------------------------- C4H9-R1+O2=HO2+C4H8-D1 1.000E+12 0.00 2.006E+03 ! CHA89 !------------------------------------------------------------------------------- ! C4H9-R2 REACTIONS !------------------------------------------------------------------------------- C4H9-R2+O2=HO2+C4H8-D1 2.000E+12 0.00 4.490E+03 ! CHA89 C4H9-R2+O2=HO2+T-C4H8-D2 5.000E+12 0.00 4.251E+03 ! CHA89/4 C4H9-R2+O2=HO2+C-C4H8-D2 5.000E+12 0.00 4.251E+03 ! CHA89/4 !----------- !1-C4H8, T-C4H8-D2, C-C4H8-D2 !----------- C4H7-R1D3+O2=HO2+C4H6-D1D3 1.000E+11 0.00 0.000E+00 !CHA89 C4H7-R3D1+O2=HO2+C4H6-D1D3 1.000E+11 0.00 0.000E+00 !CHA89 !----------- !C4H10-Me2 !----------- C4H9-R2Me2+O2=C4H8-D1Me2+HO2 7.500E-19 0.00 5.020E+03 !CURRAN02 C4H9-R1Me2+O2=C4H8-D1Me2+HO2 1.500E-19 0.00 2.000E+03 !CURRAN02 !--------------------------------------------------------------------------------------! !class 5 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9-R1=C4H9-R2 3.560E+10 0.880 37300.0 DUPLICATE C4H9-R1=C4H9-R2 3.800E+10 0.670 36600.0 DUPLICATE !----------- !1-C4H8 !----------- C4H8-D1=T-C4H8-D2 4.000E+11 0.00 5.995E+04 ! CHA89 C4H8-D1=C-C4H8-D2 4.000E+11 0.00 5.995E+04 ! CHA89 !----------- ! C-C4H8-D2 !----------- C-C4H8-D2=T-C4H8-D2 1.000E+13 0.00 6.196E+04 ! CHA89 !----------- !C4H10-Me2 !----------- C4H9-R1Me2=C4H9-R2Me2 3.560E+10 0.88 3.464E+04 ! MATT2003 !--------------------------------------------------------------------------------------! !class 10 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9-R1+O2=C4H9O2-OO1 4.500E+12 0.00 0.000 !same rate C4H9-R2+O2=C4H9O2-OO2 4.500E+12 0.00 0.000 !same rate !----------- !1-C4H8 !----------- C4H7-R3D1+O2=C4H7O2-OO3D1 2.000E+12 0.00 1.500E+03 !same rate C4H7-R1D3+O2=C4H7O2-OO1D3 2.000E+12 0.00 0.000 !same rate !----------- !C4H10-Me2 !----------- C4H9-R1Me2+O2=C4H9O2-OO1Me2 2.000E+12 0.00 0.000E+00 !AHM07 C4H9-R2Me2+O2=C4H9O2-OO12Me2 2.000E+12 0.00 0.000E+00 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7-R1D2Me2+O2=C4H7O2-OO1D2Me2 2.000E+12 0.00 1.500E+03 !AHM07 !------------------------------------------------------------------------------- !class 11 !------------------------------------------------------------------------------- !C4H10 !----------- C4H9O2-OO1+C4H9-R1=C4H9O-O1+C4H9O-O1 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO2+C4H9-R2=C4H9O-O2+C4H9O-O2 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO1+C4H9-R2=C4H9O-O1+C4H9O-O2 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO2+C4H9-R1=C4H9O-O2+C4H9O-O1 7.000E+12 0.00 -1.000E+03 !AHM07 !----------- !isobutane !----------- C4H9O2-OO1Me2+C4H9-R1Me2=C4H9O-O1Me2+C4H9O-O1Me2 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO1Me2+C4H9-R2Me2=C4H9O-O1Me2+C4H9O-O2Me2 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO12Me2+C4H9-R1Me2=C4H9O-O2Me2+C4H9O-O1Me2 7.000E+12 0.00 -1.000E+03 !AHM07 C4H9O2-OO12Me2+C4H9-R2Me2=C4H9O-O2Me2+C4H9O-O2Me2 7.000E+12 0.00 -1.000E+03 !AHM07 !----------- !isobutene !----------- C4H7O2-OO1D2Me2+C4H7-R1D2Me2=C4H7O-O1D2Me2+C4H7O-O1D2Me2 7.000E+12 0.00 -1.000E+03 !AHM07 !----------- !1-C4H8 !----------- C4H7O2-OO1D3+C4H7-R1D3=C4H7O-O1D3+C4H7O-O1D3 7.000E+12 0.00 -1.000E+03 !AHM07 C4H7O2-OO3D1+C4H7-R3D1=C4H7O-O3D1+C4H7O-O3D1 7.000E+12 0.00 -1.000E+03 !AHM07 C4H7O2-OO1D3+C4H7-R3D1=C4H7O-O1D3+C4H7O-O3D1 7.000E+12 0.00 -1.000E+03 !AHM07 C4H7O2-OO3D1+C4H7-R1D3=C4H7O-O3D1+C4H7O-O1D3 7.000E+12 0.00 -1.000E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 12 !--------------------------------------------------------------------------------------! !C4H10 !----------- !C4H9O2-OO1=C4H9O2-R2HP1 2.980E+12 0.00 2.967E+04 !2*AHM07/2 C4H9O2-OO1=C4H9O2-R2HP1 5.960E+12 0.00 2.967E+04 !2*AHM07 C4H9O2-OO1=C4H9O2-R3HP1 4.960E+11 0.00 2.213E+04 !2*AHM07 C4H9O2-OO1=C4H9O2-R1HP4 6.180E+10 0.00 2.108E+04 !3*AHM07 C4H9O2-OO2=C4H9O2-R1HP2 8.940E+12 0.00 2.967E+04 !3*AHM07 C4H9O2-OO2=C4H9O2-R2HP3 5.960E+12 0.00 2.967E+04 !2*AHM07 C4H9O2-OO2=C4H9O2-R1HP3 7.410E+11 0.00 2.388E+04 !3*AHM07 !----------- !1-C4H8 !----------- C4H7O2-OO1D3=C4H7O2-R1HP1D3 5.960E+12 0.00 2.967E+04 !5ring 2H !AHM07 C4H7O2-OO3D1=C4H7O2-R1HP2D3 8.940E+12 0.00 2.787E+04 !5ring 3H !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-OO1Me2=C4H9O2-R1HP3Me2 1.482E+12 0.00 2.388E+04 !class 12 6 ring primary 6H !AHM07 C4H9O2-OO1Me2=C4H9O2-R2HP1Me2 2.590E+12 0.00 2.787E+04 !class 12 5 ring tert 1H !AHM07/SEID C4H9O2-OO12Me2=C4H9O2-R1HP2Me2 2.682E+13 0.00 2.967E+04 !class 12 5 ring primary 9H !AHM07 !----------- !I-C4H8 !----------- C4H7O2-OO1D2Me2=C4H7O2-R1HP3MD2 1.482E+12 0.00 2.388E+04 !class 12 6 ring primary 6H !AHM07 !--------------------------------------------------------------------------------------! !class 13 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-OO1+HO2=C4H10O2-HP1+O2 1.750E+10 0.000 -3.275E+03 C4H9O2-OO2+HO2=C4H10O2-HP2+O2 1.750E+10 0.000 -3.275E+03 !----------- !1-C4H8 !----------- C4H7O2-OO1D3+HO2=C4H8O2-HP1D3+O2 1.750E+10 0.00 -3.275E+03 !AHM07 C4H7O2-OO3D1+HO2=C4H8O2-HP3D1+O2 1.750E+10 0.00 -3.275E+03 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-OO1Me2+HO2=C4H10O2-HP1Me2+O2 1.750E+10 0.00 -3.272E+03 !AHM07 C4H9O2-OO12Me2+HO2=C4H10O2-HP2Me2+O2 1.750E+10 0.00 -3.272E+03 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-OO1D2Me2+HO2=C4H8O2-HP1D2Me2+O2 1.750E+10 0.00 -3.275E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 14 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-OO1+H2O2=C4H10O2-HP1+HO2 2.400E+12 0.000 1.000E+04 !HEA10 C4H9O2-OO2+H2O2=C4H10O2-HP2+HO2 2.400E+12 0.000 1.000E+04 !HEA10 !----------- !1-C4H8 !----------- C4H7O2-OO1D3+H2O2=C4H8O2-HP1D3+HO2 2.400E+14 0.000 9.990E+03 !AHM07 C4H7O2-OO3D1+H2O2=C4H8O2-HP3D1+HO2 2.400E+14 0.000 9.990E+03 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-OO1Me2+H2O2=C4H10O2-HP1Me2+HO2 2.400E+14 0.000 9.990E+03 !AHM07 C4H9O2-OO12Me2+H2O2=C4H10O2-HP2Me2+HO2 2.400E+14 0.000 9.990E+03 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-OO1D2Me2+H2O2=C4H8O2-HP1D2Me2+HO2 2.400E+14 0.000 9.990E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 15 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-OO1+CH3O2=>C4H9O-O1+CH3O+O2 1.400E+16 -1.61 1.860E+03 ! AHM07 C4H9O2-OO2+CH3O2=>C4H9O-O2+CH3O+O2 1.400E+16 -1.61 1.860E+03 ! AHM07 !----------- !1-C4H8 !----------- C4H7O2-OO1D3+CH3O2=>C4H7O-O1D3+CH3O+O2 1.400E+16 -1.61 1.860E+03 ! AHM07 C4H7O2-OO3D1+CH3O2=>C4H7O-O3D1+CH3O+O2 1.400E+16 -1.61 1.860E+03 ! AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-OO1Me2+CH3O2=>C4H9O-O1Me2+CH3O+O2 1.400E+16 -1.61 1.860E+03 !AHM07 C4H9O2-OO12Me2+CH3O2=>C4H9O-O2Me2+CH3O+O2 1.400E+16 -1.61 1.860E+03 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-OO1D2Me2+CH3O2=>C4H7O-O1D2Me2+CH3O+O2 1.400E+16 -1.61 1.860E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 16 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-OO1+C4H9O2-OO1=>O2+C4H9O-O1+C4H9O-O1 1.400E+16 -1.61 1.860E+03 ! AHM07 C4H9O2-OO2+C4H9O2-OO2=>O2+C4H9O-O2+C4H9O-O2 1.400E+16 -1.61 1.860E+03 ! AHM07 !----------- !1-C4H8 !----------- C4H7O2-OO1D3+C4H7O2-OO1D3=>O2+C4H7O-O1D3+C4H7O-O1D3 1.400E+16 -1.61 1.860E+03 ! AHM07 C4H7O2-OO3D1+C4H7O2-OO3D1=>O2+C4H7O-O3D1+C4H7O-O3D1 1.400E+16 -1.61 1.860E+03 ! AHM07 C4H7O2-OO1D3+C4H7O2-OO3D1=>O2+C4H7O-O1D3+C4H7O-O3D1 1.400E+16 -1.61 1.860E+03 ! AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-OO1Me2+C4H9O2-OO1Me2=>O2+C4H9O-O1Me2+C4H9O-O1Me2 1.400E+16 -1.61 1.860E+03 !AHM07 C4H9O2-OO1Me2+C4H9O2-OO12Me2=>C4H9O-O1Me2+C4H9O-O2Me2+O2 1.400E+16 -1.61 1.860E+03 !AHM07 C4H9O2-OO12Me2+C4H9O2-OO12Me2=>O2+C4H9O-O2Me2+C4H9O-O2Me2 1.400E+16 -1.61 1.860E+03 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-OO1D2Me2+C4H7O2-OO1D2Me2=>C4H7O-O1D2Me2+C4H7O-O1D2Me2+O2 1.400E-14 -1.61 1.860E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 17 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H10O2-HP1=C4H9O-O1+OH 1.260E+16 0.00 4.246E+04 ! AHM07! C4H10O2-HP2=C4H9O-O2+OH 1.260E+16 0.00 4.246E+04 ! AHM07 !----------- !1-C4H8 !----------- C4H8O2-HP1D3=C4H7O-O1D3+OH 1.260E+16 0.00 4.246E+04 ! AHM07! C4H8O2-HP3D1=C4H7O-O3D1+OH 1.260E+16 0.00 4.246E+04 ! AHM07 !----------- !C4H10-Me2 !----------- C4H10O2-HP1Me2=C4H9O-O1Me2+OH 1.260E+16 0.00 4.246E+04 !AHM07 C4H10O2-HP2Me2=C4H9O-O2Me2+OH 1.260E+16 0.00 4.246E+04 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H8O2-HP1D2Me2=C4H7O-O1D2Me2+OH 1.260E+16 0.00 4.246E+04 !AHM07 !--------------------------------------------------------------------------------------! !class 18 !--------------------------------------------------------------------------------------! ! C4H10 !----------- C3H7-R1+CH2O=C4H9O-O1 1.000E+11 0.00 1.189E+04 ! AHM07! CH3+C3H6O-Al1=C4H9O-O2 1.000E+11 0.00 1.189E+04 ! AHM07! C2H5-R1+C2H4O-Al1=C4H9O-O2 1.000E+11 0.00 1.189E+04 ! AHM07! !----------- !1-C4H8 !----------- C3H5-R1D2+CH2O=C4H7O-O1D3 1.000E+11 0.00 1.189E+04 ! AHM07! C2H4O-Al1+C2H3-R1D1=C4H7O-O3D1 1.000E+11 0.00 1.189E+04 ! AHM07! !----------- !C4H10-Me2 !----------- C3H7-R2+CH2O=C4H9O-O1Me2 1.000E+11 0.00 1.189E+04 ! AHM07! CH3+C3H6O-E12=C4H9O-O1Me2 1.000E+11 0.00 1.189E+04 ! AHM07! C3H6O-K2+CH3=C4H9O-O2Me2 1.000E+11 0.00 1.189E+04 ! AHM07! !----------- !C4H8-D1Me2 !----------- C3H5-R2D1+CH2O=C4H7O-O1D2Me2 1.000E+11 0.00 1.189E+04 ! AHM07! !--------------------------------------------------------------------------------------! !class 19 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-R2HP1=C4H8O-E12+OH 3.000E+11 0.00 2.199E+04 !AHM07 C4H9O2-R3HP1=C4H8O-E13+OH 2.500E+10 0.00 1.525E+04 !AHM07 C4H9O2-R1HP4=C4H8O-E14+OH 2.080E+09 0.00 6.494E+03 !AHM07 C4H9O2-R1HP2=C4H8O-E12+OH 3.000E+11 0.00 2.199E+04 !AHM07 C4H9O2-R2HP3=C4H8O-E23+OH 3.000E+11 0.00 2.199E+04 !AHM07 C4H9O2-R1HP3=C4H8O-E13+OH 2.500E+10 0.00 1.525E+04 !AHM07 !----------- !1-C4H8 !----------- C4H7O2-R1HP1D3=C4H6O-E12D3+OH 3.000E+11 0.00 2.199E+04 !AHM07 C4H7O2-R1HP2D3=C4H6O-E12D3+OH 3.000E+11 0.00 2.199E+04 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-R2HP1Me2=C4H8O-E12Me2+OH 3.000E+11 0.00 2.198E+04 !AHM07 !3 ring C4H9O2-R1HP2Me2=C4H8O-E12Me2+OH 3.000E+11 0.00 2.198E+04 !AHM07 !3 ring C4H9O2-R1HP3Me2=C4H8O-E13+OH 2.500E+10 0.00 1.525E+04 !AHM07 !4 ring !----------- !C4H8-D1Me2 !----------- C4H7O2-R1HP3MD2=C4H6O-E13MD2+OH 2.500E+10 0.00 1.525E+04 !AHM07 !4 ring !--------------------------------------------------------------------------------------! !class 20 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H8-D1+HO2=C4H9O2-R2HP1 1.000E+11 0.00 1.251E+04 !AHM07 C4H8-D1+HO2=C4H9O2-R1HP2 1.000E+11 0.00 7.605E+03 !AHM07 T-C4H8-D2+HO2=C4H9O2-R2HP3 1.000E+11 0.00 7.605E+03 !AHM07 !----------- !1-C4H8 !----------- C4H6-D1D3+HO2=C4H7O2-R1HP1D3 1.000E+11 0.00 7.605E+03 !AHM07 C4H6-D1D3+HO2=C4H7O2-R1HP2D3 1.000E+11 0.00 1.251E+04 !AHM07 !----------- !C4H10-Me2 !----------- C4H8-D1Me2+HO2=>C4H9O2-R2HP1Me2 1.000E+11 0.00 1.251E+04 !AHM07 !needs a correction for tertiary! C4H8-D1Me2+HO2=>C4H9O2-R1HP2Me2 1.000E+11 0.00 7.605E+03 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-R1HP3MD2=>C3H4-D1D2+CH2-3+HO2 1.018E+16 -1.15 1.882E+04 ! arrh.param. from isobutane =diene+radical+HO2 !--------------------------------------------------------------------------------------! !class 21 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-R3HP1=>C3H6-D1+CH2O+OH 5.000E+13 0.00 2.549E+04 !AHM07 C4H9O2-R1HP2=>C2H5-R1+C2H3O-R1Al2+OH 5.000E+13 0.00 2.549E+04 !AHM07 C4H9O2-R1HP3=>C2H4-D1+C2H4O-Al1+OH 5.000E+13 0.00 2.549E+04 !AHM07 !----------- !1-C4H8 !----------- C4H7O2-R1HP1D3=>C3H4-D1D2+CH2O+OH 5.000E+13 0.00 2.549E+04 !AHM07 C4H7O2-R1HP2D3=>C2H3-R1D1+C2H3O-R1Al2+OH 5.000E+13 0.00 2.549E+04 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-R1HP2Me2=>OH+CH2-1+C3H6O-E12 5.000E+13 0.00 2.549E+04 !AHM07 C4H9O2-R1HP3Me2=>OH+CH2O+C3H6-D1 5.000E+13 0.00 2.549E+04 !AHM07 C4H9O2-R2HP1Me2=>OH+CH2O+C3H6-D1 5.000E+13 0.00 2.549E+04 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-R1HP3MD2=>C3H4-D1D2+CH2O+OH 5.000E+13 0.00 2.549E+04 !AHM07 !--------------------------------------------------------------------------------------! !class 22 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H9O2-R2HP1+O2=C4H904-OO2HP1 2.000E+12 0.00 0.000E+00 !AHM07 C4H9O2-R3HP1+O2=C4H904-OO3HP1 2.000E+12 0.00 0.000E+00 !AHM07 C4H9O2-R1HP4+O2=C4H904-OO4HP1 2.000E+12 0.00 0.000E+00 !AHM07 C4H9O2-R1HP2+O2=C4H9O4-OO1HP2 2.000E+12 0.00 0.000E+00 !AHM07 C4H9O2-R2HP3+O2=C4H9O4-OO2HP3 2.000E+12 0.00 0.000E+00 !AHM07 C4H9O2-R1HP3+O2=C4H9O4-OO1HP3 2.000E+12 0.00 0.000E+00 !AHM07 !----------- !1-C4H8 !----------- C4H7O2-R1HP1D3+O2=C4H7O4-OO2HP1D3 2.000E+12 0.00 1.500E+00 !AHM07 C4H7O2-R1HP2D3+O2=C4H7O4-OO1HP2D3 2.000E+12 0.00 0.000E+00 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O2-R2HP1Me2+O2=C4H9O4-OO2HP1Me2 2.000E+12 0.00 0.000E+00 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O2-R1HP3MD2+O2=C4H7O4-OO1HP3MD2 2.000E+12 0.00 1.500E+03 !AHM07 !--------------------------------------------------------------------------------------! !class 23 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H904-OO2HP1=C4H8O3-Al1HP2+OH 2.980E+12 0.00 2.668E+04 !AHM07 C4H904-OO3HP1=C4H8O3-Al1HP3+OH 2.480E+11 0.00 2.088E+04 !AHM07 C4H904-OO4HP1=C4H8O3-Al1HP4+OH 2.060E+10 0.00 1.808E+04 !AHM07 C4H9O4-OO1HP2=C4H8O3-K2HP1+OH 1.490E+12 0.00 2.488E+04 !AHM07 C4H9O4-OO2HP3=C4H8O3-K2HP3+OH 1.490E+12 0.00 2.488E+04 !AHM07 C4H9O4-OO1HP3=C4H8O3-K3HP1+OH 1.240E+11 0.00 1.913E+04 !AHM07 !----------- !1-C4H8 !----------- C4H7O4-OO2HP1D3=C4H6O3-Al1HP2D3+OH 2.980E+12 0.00 2.668E+04 !AHM07 C4H7O4-OO1HP2D3=C4H6O3-A3HP4+OH 2.480E+11 0.00 2.088E+04 !AHM07 !----------- !C4H10-Me2 !----------- C4H9O4-OO2HP1Me2=C4H8O3-Al1HP2Me2+OH 1.490E+12 0.00 2.670E+04 !5 ring pri !AHM07 !----------- !C4H8-D1Me2 !----------- C4H7O4-OO1HP3MD2=C4H6O3-Al1HP3MD2+OH 2.480E+11 0.00 2.088E+04 !6 ring pri !AHM07 !--------------------------------------------------------------------------------------! !class 24 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H8O3-Al1HP2=>C3H6O-Al1+HCO+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H8O3-Al1HP3=>C2H4O-Al1+C2H3O-R1Al2+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H8O3-Al1HP4=>C3H5O-R1Al3+CH2O+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H8O3-K2HP1=>CH2O+C3H5O-R1K1+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H8O3-K2HP3=>C2H4O-Al1+C2H3O-R1K1+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H8O3-K3HP1=>CH2O+C3H5O-R1K2+OH 1.000E+16 0.00 4.3200E+04 !AHM07 !----------- !1-C4H8 !----------- C4H6O3-Al1HP2D3=>C3H4O-Al1D2+HCO+OH 1.000E+16 0.00 4.3200E+04 !AHM07 C4H6O3-A3HP4=>C3H3O-R1K1D2+CH2O+OH 1.000E+16 0.00 4.3200E+04 !AHM07 !----------- !C4H10-Me2 !----------- C4H8O3-Al1HP2Me2=>C3H6O-K2+HCO+OH 1.000E+16 0.00 4.320E+04 !AHM07 !----------- !C4H8-D1Me2 !----------- C4H6O3-Al1HP3MD2=>C3H3O-R1K1D2+CH2O+OH 1.000E+16 0.00 4.320E+04 !AHM07 !--------------------------------------------------------------------------------------! !class 25 !--------------------------------------------------------------------------------------! !C4H10 !----------- C4H8O-E12+OH=>C2H2O-K1D1+C2H5-R1+H2O 1.768E+10 1.00 -1.480E+02 !AHM07 C4H8O-E12+OH=>CH3+C3H4O-Al1D2+H2O 1.800E+08 1.61 -3.585E+01 !AHM07 C4H8O-E13+OH=>HCO+C3H6-D1+H2O 1.800E+08 1.61 -3.585E+01 !AHM07 !C4H8O-E13+OH=>C2H3O-R1K1+C2H4-D1+H2O 1.768E+10 1.00 -1.480E+02 !AHM07 C4H8O-E13+OH=>CH3+C3H4O-Al1D2+H2O 4.680E+07 1.61 -3.585E+01 !AHM07 C4H8O-E14+OH=>C2H3O-R1Al2+C2H4-D1+H2O 3.600E+08 1.61 -3.585E+01 !AHM07 C4H8O-E14+OH=>CH2O+C3H5-R1D2+H2O 9.360E+07 1.61 -3.585E+01 !AHM07 C4H8O-E23+OH=>CH3+C3H4O-Al1D2+H2O 2.298E+08 1.53 7.740E+03 !AHM07 C4H8O-E23+OH=>CH3+C3H4O-K1D1+H2O 3.536E+10 1.00 -1.480E+02 !AHM07 C4H8O-E12+HO2=>C2H2O-K1D1+C2H5-R1+H2O2 2.160E+04 2.55 1.530E+03 !AHM07 C4H8O-E12+HO2=>CH3+C3H4O-Al1D2+H2O2 6.000E+04 2.60 1.389E+04 !AHM07 C4H8O-E13+HO2=>HCO+C3H6-D1+H2O2 6.000E+04 2.60 1.389E+04 !AHM07 !C4H8O-E13+HO2=>C2H3O-R1K1+C2H4-D1+H2O2 2.160E+04 2.55 1.530E+03 !AHM07 C4H8O-E13+HO2=>CH3+C3H4O-Al1D2+H2O2 1.480E+07 2.60 1.389E+03 !AHM07 C4H8O-E14+HO2=>C2H3O-R1Al2+C2H4-D1+H2O2 1.200E+05 2.60 1.389E+04 !AHM07 C4H8O-E14+HO2=>CH2O+C3H5-R1D2+H2O2 2.960E+08 2.60 1.389E+04 !AHM07 HCC Sx4H C4H8O-E23+HO2=>CH3+C3H4O-Al1D2+H2O2 1.998E+08 2.55 1.549E+04 !AHM07 C4H8O-E23+HO2=>CH3+C3H4O-K1D1+H2O2 4.320E+04 2.55 1.530E+03!AHM07 !----------- !1-C4H8 !----------- C4H6O-E12D3+OH=>CH2-3+C3H3O-R1K1D2+H2O 1.768E+10 1.00 -1.480E+02 !AHM07 C4H6O-E12D3+OH=>C2H2O-K1D1+C2H3-R1D1+H2O 1.768E+10 1.00 -1.480E+02 !AHM07 C4H6O-E12D3+HO2=>CH2-3+C3H3O-R1K1D2+H2O2 2.160E+04 2.55 1.530E+03 !AHM07 C4H6O-E12D3+HO2=>C2H2O-K1D1+C2H3-R1D1+H2O2 2.160E+04 2.55 1.530E+03 !AHM07 !----------- !C4H10-Me2 !----------- C4H8O-E12Me2+OH=>C3H4O-Al1D2+CH3+H2O 1.900E+08 1.61 -3.585E+01 !AHM07 HCO Px2H C4H8O-E12Me2+OH=>C3H5-R2D1+CH2O+H2O 2.298E+08 1.53 7.740E+03 !AHM07 HCC Px6H C4H8O-E13+OH=>C3H5-R1D2+CH2O+H2O 1.149E+08 1.53 7.740E+03 !AHM07 HCC Px3H C4H8O-E13+OH=>C2H4-D1+C2H3O-R1K1+H2O 8.840E+09 1.00 -1.480E+02 !AHM07 HCO Sx1H C4H8O-E13+OH=>C2H3-R1D1+C2H4O-Al1+H2O 4.680E+07 1.61 -3.585E+01 !AHM07 HCC Sx2H C4H8O-E13+OH=>C2H4-D1+C2H3O-R1Al2+H2O 1.900E+08 1.61 -3.585E+01 !AHM07 HCO Px2H C4H8O-E12Me2+HO2=>C3H4O-Al1D2+CH3+H2O2 6.000E+04 2.60 1.389E+03 !AHM07 HCO Px2H C4H8O-E12Me2+HO2=>C3H5-R2D1+CH2O+H2O2 1.998E+08 2.55 1.549E+04 !AHM07 HCC Px6H C4H8O-E13+HO2=>C3H5-R1D2+CH2O+H2O2 9.990E+07 2.55 1.549E+04 !AHM07 HCC Px3H C4H8O-E13+HO2=>C2H4-D1+C2H3O-R1K1+H2O2 1.080E+04 2.55 1.530E+03 !AHM07 HCO Sx1H C4H8O-E13+HO2=>C2H3-R1D1+C2H4O-Al1+H2O2 1.480E+08 2.60 1.389E+04 !AHM07 HCC Sx2H C4H8O-E13+HO2=>C2H4-D1+C2H3O-R1Al2+H2O2 6.000E+04 2.60 1.389E+03 !AHM07 HCO Px2H !----------- !C4H8-D1Me2 !----------- C4H6O-E13MD2+OH=>H2O+C3H4-D1D2+HCO 3.800E+08 1.61 -3.585E+01 !AHM07 HCO Px4H C4H6O-E13MD2+HO2=>H2O2+C3H4-D1D2+HCO 1.200E+05 2.60 1.389E+03 !AHM07 HCO Px4H !-------------------------------------------------------------------------------------- ! MECHANISM C2_C3-ADDITIONAL REACTIONS BASED ON FRENKLACH AND WANG !-------------------------------------------------------------------------------------- !C2O-E12T1 REACTIONS !-------------------------------------------------------------------------------------- OH+HCCO=C2O-E12T1+H2O 9.000E+13 0.00 0.000E+00 ! MIL92 (SEE ZEUCH 2003, P216) H+C2O-E12T1=CH+CO 5.000E+13 0.00 0.000E+00 ! MIL92 O+C2O-E12T1=CO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 OH+C2O-E12T1=H+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 C2O-E12T1+O2=O+CO+CO 2.000E+13 0.00 0.000E+00 ! MIL92 !------------------------------------------------------------------------------- ! C2H3O-R1K1 REACTIONS !------------------------------------------------------------------------------- O+C2H3O-R1K1=HCO+CH2O 9.600E+06 1.83 2.200E+03 ! FRE97 O+C2H3O-R1K1=OH+C2H2O-K1D1 1.000E+13 0.00 0.000E+00 ! FRE97 OH+C2H3O-R1K1=C2H2O-K1D1+H2O 5.000E+12 0.00 0.000E+00 ! FRE97 !------------------------------------------------------------------------------- ! C2 REACTIONS !------------------------------------------------------------------------------- CH3+HCCO=C2H4-D1+CO 7.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH, P216) CH3+C2H-R1T1=H+C3H3-R1T2 2.410E+13 0.00 0.000E+00 ! TSA86 CH4+C2H-R1T1=CH3+C2H2 1.810E+12 0.00 5.000E+02 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + C2H-R1T1 REACTIONS !------------------------------------------------------------------------------- C2H-R1T1+C2H2=C4H3-R1D1T3 1.10E+30 -6.30 2790.0 ! FRE97 PLOG/2.66E-2 1.10E+30 -6.30 2790.0/ PLOG/1.20E-1 1.30E+30 -6.12 2510.0/ PLOG/1.00E0 4.50E+37 -7.68 7100.0/ C2H-R1T1+C2H2=C4H3-R2D1T3 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-R1D1 REACTIONS !------------------------------------------------------------------------------- C2H2+C2H3-R1D1=H+C4H4-D1T3 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-R1D1=C4H5-R1D1D3 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-R1D1=C4H5-R2D1D3 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-D1 + C2H-R1T1 REACTIONS !------------------------------------------------------------------------------- C2H-R1T1+C2H4-D1=H+C4H4-D1T3 1.200E+13 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------- ! C2H2 + HCCO REACTIONS !------------------------------------------------------------------------------- HCCO+C2H2=C3H3-R1T2+CO 1.000E+11 0.00 3.000E+03 ! MIL89 C2H4-D1+O2=HO2+C2H3-R1D1 4.220E+13 0.00 6.080E+04 ! TSA86 H2O2+C2H3-R1D1=HO2+C2H4-D1 1.210E+10 0.00 -5.960E+02 ! TSA86 HCO+C2H3-R1D1=C2H4-D1+CO 2.500E+13 0.00 0.000E+00 ! FRE97 ! CH3+C2H3-R1D1=CH4+C2H2 3.920E+11 0.00 0.000E+00 ! TSA86 !------------------------------------------------------------------------------- ! C2H3-R1D1 + C2H3-R1D1 REACTIONS !------------------------------------------------------------------------------- C2H3-R1D1+C2H3-R1D1=H+C4H5-R2D1D3 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-R1D1+C2H3-R1D1=H+C4H5-R1D1D3 2.400E+20 -2.04 1.536E+04 ! FRE97 PLOG/2.66E-2 1.10E+24 -3.28 12395.0/ PLOG/1.20E-1 4.60E+24 -3.3 14650.0/ PLOG/1.00E0 2.40E+20 -2.04 15361.0/ C2H3-R1D1+C2H3-R1D1=C2H4-D1+C2H2 8.431E+13 0.00 0.000E+00 ! BAULCH05 !------------------------------------------------------------------------------- ! C3 REACTIONS !------------------------------------------------------------------------------- O+C3H2-2R1T2=C2H2+CO 6.800E+13 0.00 0.000E+00 ! WAR84 OH+C3H2-2R1T2=HCO+C2H2 6.800E+13 0.00 0.000E+00 ! WAR84 C3H2-2R1T2+O2=H+HCCO+CO 5.000E+13 0.00 0.000E+00 ! MIL92 CH+C3H2-2R1T2=H+C4H2-T1T3 5.000E+13 0.00 0.000E+00 ! FRE97 CH2-3+C3H2-2R1T2=H+C4H3-R1D1T3 8.000E+13 0.00 0.000E+00 ! FRE97 CH3+C3H2-2R1T2=H+C4H4-D1T3 5.000E+12 0.00 0.000E+00 ! FRE97 HCCO+C3H2-2R1T2=C4H3-R1D1T3+CO 1.000E+13 0.00 0.000E+00 ! FRE97 H+C3H3-R1T2(+M)=C3H4-D1D2(+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-R1T2(+M)=C3H4-T1(+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-R1T2=CH2O+C2H-R1T1 2.000E+13 0.00 0.000E+00 ! MIL89 !------------------------------------------------------------------------------- ! C3H3-R1T2 DECOMPOSITION / OXIDATION REACTIONS !------------------------------------------------------------------------------- OH+C3H3-R1T2=HCO+C2H3-R1D1 3.000E+12 0.00 0.000E+00 ! TSA91 (SEE ZEUCH 2003, P216) HO2+C3H3-R1T2=C3H4-D1D2+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HO2+C3H3-R1T2=C3H4-T1+O2 1.000E+12 0.00 0.000E+00 ! FRE97 HCO+C3H3-R1T2=C3H4-D1D2+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) HCO+C3H3-R1T2=C3H4-T1+CO 3.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) CH2-3+C3H3-R1T2=H+C4H4-D1T3 7.000E+13 0.00 0.000E+00 ! FRE97 (SEE ZEUCH 2003, P216) C3H3-R1T2+CH2-1=C4H4-D1T3+H 5.000E+13 0.00 0.000E+00 ! Polimi v.1412 CH3+C3H3-R1T2(+M)=C4H6-D1D2(+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-R1T2+C3H3-R1T2=>A1 5.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) C3H3-R1T2+C3H4-D1D2=>A1 + H 1.400E+12 0.0 10000.0 C3H3-R1T2+C3H4-T1=>A1 + H 1.400E+12 0.0 10000.0 C4H5-R1D1D3+C2H3-R1D1=A1+H2 1.84E-13 7.07 -3.617E3 ! Westmoreland 1989 C4H5-R2D1D3+C2H2=A1+H 7.23E+22 -3.21 2.47E+04 ! Senosianin 2007 PLOG/ 1.00E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 2.50E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E-01 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E+00 1.67E+23 -3.30 2.50E+04/ PLOG/ 1.00E+01 8.25E+24 -3.76 2.66E+04/ PLOG/ 1.00E+02 5.37E+32 -5.84 3.51E+04/ C4H5-R2D1D3+C2H2=FC6H6+H 7.59E+24 -3.46 2.04E+04 ! Senosianin 2007 !PLOG/ 0.00E+00 7.59E+24 -3.46 2.04E+04/ ! This is low pressure limit PLOG/ 1.00E-02 6.50E+24 -3.44 2.03E+04/ PLOG/ 2.50E-02 1.01E+34 -5.94 2.88E+04/ PLOG/ 1.00E-01 6.50E+24 -3.44 2.03E+04/ PLOG/ 1.00E+00 6.80E+24 -3.45 2.04E+04/ PLOG/ 1.00E+01 9.70E+25 -3.76 2.13E+04/ PLOG/ 1.00E+02 5.22E+41 -7.94 3.96E+04/ C4H5-R1D1D3+C2H2=A1+H 3.20E+16 -1.11 9.09E+03 ! Senosianin 2007 PLOG/ 1.00E-02 1.37E+16 -1.00 8.90E+03/ PLOG/ 2.50E-02 2.94E+16 -1.09 9.27E+03/ PLOG/ 1.00E-01 1.37E+16 -1.00 8.91E+03/ PLOG/ 1.00E+00 1.39E+16 -1.00 8.91E+03/ PLOG/ 1.00E+01 1.69E+16 -1.03 8.98E+03/ PLOG/ 1.00E+02 1.65E+16 -1.01 9.49E+03/ C4H5-R1D1D3+C2H2=FC6H6+H 1.98E+15 -0.80 8.75E+03 ! Senosianin 2007 PLOG/ 1.00E-02 1.52E+15 -0.76 8.78E+03/ PLOG/ 2.50E-02 1.52E+15 -0.76 8.78E+03/ PLOG/ 1.00E-01 1.52E+15 -0.76 8.78E+03/ PLOG/ 1.00E+00 4.62E+15 -0.89 9.15E+03/ PLOG/ 1.00E+01 1.74E+19 -1.86 1.24E+04/ PLOG/ 1.00E+02 1.23E+20 -2.00 1.62E+04/ !--------------------------------------------------------------------------------- !Fulvene additional reactions! !--------------------------------------------------------------------------------- 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-R1T2+C3H5-R1D2=FC6H6+H+H 5.562E+20 -2.535 1692.0 !Marinov'97 C3H3-R1T2+C3H3-R1T2=FC6H6 4.50E+12 0.00 0.000 !Pope (Sandia) Proceeding of the Comb. Inst. 2000 C4H3-R1D1T3+C2H3-R1D1=FC6H6 4.00E12 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 C4H5-R1D1D3+C2H-R1T1=FC6H6 4.00E12 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 C4H3-R2D1T3+C2H3-R1D1=FC6H6 1.00E13 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 C4H5-R2D1D3+C2H-R1T1=FC6H6 1.00E13 0.00 0.00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 C5H3-R3D1-D2T4+CH3=FC6H6 2.400E+13 0.00 0.000E+00 ! Pope (Sandia) Proceeding of the Comb. Inst. 2000 FC6H6=A1-+H 2.240E+68 -14.650 1.4258E+05 ! Senosiain 2007 PLOG/1.0E0 2.240E+68 -14.65 1.4258E+05/ PLOG/1.0E1 8.510E+24 -2.51 1.1332E+05/ !-------------------------------------------------------------------------------- !Methylfulvene !--------------------------------------------------------------------------------- C5H7-R1D2-D3Me2+C2H2=CH3FC6H6+H 7.59E+24 -3.46 2.04E+04 ! Analohy to FC6H6 Senosianin 2007 !C4H5-R2D1D3 PLOG/ 1.00E-02 6.50E+24 -3.44 2.03E+04/ PLOG/ 2.50E-02 1.01E+34 -5.94 2.88E+04/ PLOG/ 1.00E-01 6.50E+24 -3.44 2.03E+04/ PLOG/ 1.00E+00 6.80E+24 -3.45 2.04E+04/ PLOG/ 1.00E+01 9.70E+25 -3.76 2.13E+04/ PLOG/ 1.00E+02 5.22E+41 -7.94 3.96E+04/ C5H7-R1D2-D3Me2+C2H2=FC6H6+CH3 7.59E+24 -3.46 2.04E+04 ! Analohy to FC6H6 Senosianin 2007 PLOG/ 1.00E-02 6.50E+24 -3.44 2.03E+04/ PLOG/ 2.50E-02 1.01E+34 -5.94 2.88E+04/ PLOG/ 1.00E-01 6.50E+24 -3.44 2.03E+04/ PLOG/ 1.00E+00 6.80E+24 -3.45 2.04E+04/ PLOG/ 1.00E+01 9.70E+25 -3.76 2.13E+04/ PLOG/ 1.00E+02 5.22E+41 -7.94 3.96E+04/ C5H7-R1D3MD2+C2H2=A1CH3+H 3.20E+16 -1.11 9.09E+03 ! Senosianin 2007 !PLOG/ 1.00E-02 1.37E+16 -1.00 8.90E+03/ !PLOG/ 2.50E-02 2.94E+16 -1.09 9.27E+03/ !PLOG/ 1.00E-01 1.37E+16 -1.00 8.91E+03/ !PLOG/ 1.00E+00 1.39E+16 -1.00 8.91E+03/ !PLOG/ 1.00E+01 1.69E+16 -1.03 8.98E+03/ !PLOG/ 1.00E+02 1.65E+16 -1.01 9.49E+03/ PLOG/ 1.00E-02 6.85E+15 -1.00 8.90E+03/ PLOG/ 2.50E-02 1.50E+16 -1.09 9.27E+03/ PLOG/ 1.00E-01 6.85E+15 -1.00 8.91E+03/ PLOG/ 1.00E+00 6.86E+15 -1.00 8.91E+03/ PLOG/ 1.00E+01 8.45E+15 -1.03 8.98E+03/ PLOG/ 1.00E+02 8.25E+15 -1.01 9.49E+03/ C5H7-R1D3MD2+C2H2=A1+CH3 3.20E+16 -1.11 9.09E+03 ! Senosianin 2007 PLOG/ 1.00E-02 1.37E+16 -1.00 8.90E+03/ PLOG/ 2.50E-02 2.94E+16 -1.09 9.27E+03/ PLOG/ 1.00E-01 1.37E+16 -1.00 8.91E+03/ PLOG/ 1.00E+00 1.39E+16 -1.00 8.91E+03/ PLOG/ 1.00E+01 1.69E+16 -1.03 8.98E+03/ PLOG/ 1.00E+02 1.65E+16 -1.01 9.49E+03/ CH3FC6H6=A1CH3 7.590E+13 0.00 73852.0 !Melius,Miller'92 CH3FC6H6+H=A1CH3+H 3.000E+12 0.50 2000.0 !Marinov'97 !-------------------------------------------------------------------------------- !Ethylfulvene !--------------------------------------------------------------------------------- C4H5-R2D1D3+C4H4-D1T3=C2H3FC6H6+H 7.59E+24 -3.46 2.04E+04 ! Analohy to FC6H6 Senosianin 2007 PLOG/ 1.00E-02 6.50E+24 -3.44 2.03E+04/ PLOG/ 2.50E-02 1.01E+34 -5.94 2.88E+04/ PLOG/ 1.00E-01 6.50E+24 -3.44 2.03E+04/ PLOG/ 1.00E+00 6.80E+24 -3.45 2.04E+04/ PLOG/ 1.00E+01 9.70E+25 -3.76 2.13E+04/ PLOG/ 1.00E+02 5.22E+41 -7.94 3.96E+04/ C2H3FC6H6=A1C2H3 7.590E+13 0.00 73852.0 !Melius,Miller'92 C2H3FC6H6+H=A1C2H3+H 3.000E+12 0.50 2000.0 !Marinov'97 C4H5-R2D1D3+C4H4-D1T3=A1C2H3+H 7.23E+22 -3.21 2.47E+04 ! Senosianin 2007 Analogy to A1 PLOG/ 1.00E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 2.50E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E-01 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E+00 1.67E+23 -3.30 2.50E+04/ PLOG/ 1.00E+01 8.25E+24 -3.76 2.66E+04/ PLOG/ 1.00E+02 5.37E+32 -5.84 3.51E+04/ C4H5-R1D1D3+C4H4-D1T3=A1C2H3+H 3.16E+11 0.00 6.0E+02 ! 1984Cole/BIT51 A1C2H3=C2H3-R1D1+A1- 1.500E+13 0.00 7.260E+04 ! Analogy to A1CH3 C3H3-R1T2+CyC5H5-R1D2D4=>A1C2H3 5.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) A1+C2H3-R1D1=A1C2H3+H 7.94E+11 0.00 6.399E+03! 1989FAH/STE1023-1029 A1-+C2H4-D1=>A1C2H3+H 2.51E+12 0.00 6.200E+03! 1989FAH/STE1023-1029 A1C2H3=A1C2H3-R+H 2.100e+60 -12.400 148076.00 A1C2H3+H=A1C2H3-R+H2 5.230e+05 2.360 16916.83 A1C2H3+OH=A1C2H3-R+H2O 1.340e+02 3.330 1455.54 A1C2H3-R+C2H2=A2+H 3.020e+03 2.550 3.181E+03 !----------------------------------------------------------------------------- A1C2H5=C2H5-R1+A1- 1.500E+13 0.00 7.260E+04 ! Analogy to A1CH3 C4H5-R2D1D3+C4H6-D1D3=A1C2H5+H 7.23E+22 -3.21 2.47E+04 ! Senosianin 2007 Analogy to A1 PLOG/ 1.00E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 2.50E-02 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E-01 1.47E+23 -3.28 2.49E+04/ PLOG/ 1.00E+00 1.67E+23 -3.30 2.50E+04/ PLOG/ 1.00E+01 8.25E+24 -3.76 2.66E+04/ PLOG/ 1.00E+02 5.37E+32 -5.84 3.51E+04/ A1CH2+CH3=A1C2H5 1.19E+13 0.00 2.210E+02 ! NIST !----------------------------------------------------------------------------- !O-xylene !----------------------------------------------------------------------------- C4H5-R1T2+C4H5-R1T2=>C8H10-A1M1M2 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/ C4H6-T2+C4H5-R1D1D3=>C8H10-A1M1M2 +H 5.000E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) C3H4-D1D2+C5H7-R1D2-D3Me2=C8H10-A1M1M3 +H 2.500E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) C3H4-D1D2+C5H7-R1D2-D3Me2=C8H10-A1M1M4 +H 2.500E+12 0.00 0.000E+00 ! EST. (SEE ZEUCH 2003, P218) C8H10-A1M1M2+H=A1CH3+CH3 1.200E+13 0.00 5.148E+03 !! *2 PAR RAPPORT AU TOLUENE C8H10-A1M1M3+H=A1CH3+CH3 1.200E+13 0.00 5.148E+03 C8H10-A1M1M4+H=A1CH3+CH3 1.200E+13 0.00 5.148E+03 C8H10-A1m1m2=A1CH3-M+CH3 4.0E17 0.0 97.0E3 !*10! *4 par rapport au toluene C8H10-A1m1m3=A1CH3-M+CH3 4.0E17 0.0 97.0E3 !*10! *4 par rapport au toluene C8H10-A1m1m4=A1CH3-M+CH3 4.0E17 0.0 97.0E3 !*10! *4 par rapport au toluene !--------------------------------------------------------------------------------- !REACTIONS TO BUILD UP C6H8-D1T5 !----------------------------------------------------------------------------- C6H10-D1D5=C3H5-R1D2+C3H5-R1D2 1.000E+28 -3.80 9.000E+04 ! C6H10-D1D5=H+C6H9-R2D1D5 2.000E+15 0.00 8.200E+04 ! DEA85 H+C6H8-D1T5=C6H9-R1D1D5 3.200E+13 0.00 1.500E+03 ! HOY75 (SEE ZEUCH 2003, P217) H+C6H9-R1D1D5=H+C6H9-R2D1D5 4.000E+41 -8.09 1.920E+04 ! FRE97 (SEE ZEUCH 2003, P217) C3H4-T1+C3H5-R1D2=H+C6H8-D1T5 1.400E+12 0.00 1.000E+04 ! HID89 (SEE ZEUCH 2003, P217) C3H5-R1D2+C3H5-R1D2=>H+H+C6H8-D1T5 2.000E+11 0.00 0.000E+00 ! Seidel 2013 C3H3-R1T2+C3H5-R1D2=C6H8-D1T5 3.000E+13 0.00 0.000E+00 ! MAR97 (SEE ZEUCH 2003, P217) C2H3-R1D1+C4H6-D1D3=C6H9-R2D1D5 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) C3H3-R1T2+C3H4-T1=H+C6H6-D1D3T5 2.200E+11 0.00 2.000E+03 ! WU87 (SEE ZEUCH 2003, P217) C2H4-D1+C4H5-R1D1D3=C6H9-R2D1D5 1.500E+12 -0.17 3.200E+03 ! WES89 (SEE ZEUCH 2003, P217) !----------------------------------------------------------------------------- ! REACTIONS OF C4H AND C4H2-T1T3 !----------------------------------------------------------------------------- H+C4H-R1T1T3(+M)=C4H2-T1T3(+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-R1T1T3=H+C6H2-T1T3T5 9.600E+13 0.00 0.000E+00 ! FRE97 O+C4H-R1T1T3=C2H-R1T1+C2O-E12T1 5.000E+13 0.00 0.000E+00 ! FRE97 C4H-R1T1T3+O2=C2O-E12T1+HCCO 5.000E+13 0.00 1.500E+03 ! FRE97 C4H-R1T1T3+H2=H+C4H2-T1T3 4.900E+05 2.50 5.600E+02 ! FRE97 H+C4H2-T1T3=C4H3-R1D1T3 2.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) H+C4H2-T1T3=C4H3-R2D1T3 6.300E+46 -10.15 1.350E+04 ! FRE97 (SEE ZEUCH 2003, P218) O+C4H2-T1T3=C3H2-2R1T2+CO 8.000E+12 0.00 1.340E+03 ! WAR84 OH+C4H2-T1T3=H+C4H2O-K1D1-D3 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) OH+C4H2-T1T3=C4H-R1T1T3+H2O 3.300E+12 0.00 -4.100E+02 ! PER84 (SEE ZEUCH 2003, P218) CH+C4H2-T1T3=H+C5H2-R1R3D1-D2T4 2.500E+13 0.00 0.000E+00 ! FRE97 CH2-3+C4H2-T1T3=H+C5H3-R3D1-D2T4 1.300E+13 0.00 6.620E+03 ! FRE97 CH2-1+C4H2-T1T3=H+C5H3-R3D1-D2T4 2.000E+13 0.00 0.000E+00 ! MIL92 C2H-R1T1+C4H2-T1T3=H+C6H2-T1T3T5 3.000E+13 0.00 0.000E+00 ! BAU92 C2H-R1T1+C4H2-T1T3=C6H3-R1T1D3-D5 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+C4H2O-K1D1-D3=HCCO+C2H2 5.000E+13 0.00 3.000E+03 ! MIL92 OH+C4H2O-K1D1-D3=HCCO+C2H2O-K1D1 1.000E+07 2.00 2.000E+03 ! MIL92 O+C4H2O-K1D1-D3=C2O-E12T1+C2H2O-K1D1 2.000E+07 1.90 2.000E+02 ! FRE97 !------------------------------------------------------------------------------- ! REACTIONS OF C4H3 AND C3H4 !------------------------------------------------------------------------------- C4H3-R1D1T3=C4H3-R2D1T3 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+C4H3-R1D1T3=H+C4H3-R2D1T3 2.500E+20 -1.67 1.080E+04 H+C4H3-R1D1T3=C2H2+C2H2 2.000E+19 -1.60 2.220E+03 !FRE97 H+C4H3-R2D1T3=C2H2+C2H2 3.000E+19 -1.60 2.800E+03 !FRE97 H+C4H3-R1D1T3=C4H4-D1T3 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+C4H3-R2D1T3=C4H4-D1T3 3.400E+43 -9.01 1.212E+04 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890.0/ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+C4H3-R1D1T3=C4H2-T1T3+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+C4H3-R2D1T3=C4H2-T1T3+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C4H3-R1D1T3=C4H2-T1T3+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+C4H3-R2D1T3=C4H2-T1T3+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C4H3-R2D1T3+O2=HCCO+C2H2O-K1D1 7.860E+16 -1.80 0.000E+00 !SLA89 C2H2+C4H3-R1D1T3=H+C6H4-D3T1T5 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+C4H3-R1D1T3=C6H5-R1T2T4 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+C4H3-R1D1T3=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+C4H3-R1D1T3=H+CYC6H4-D1D3T5 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-D1T3=C4H5-R1D1D3 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-D1T3=>C4H5-R2D1D3 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/ C4H5-R2D1D3=>C4H4-D1T3+H 1.600E+14 0.00 41.334E+03 !1989COL/SEE343-366 H+C4H4-D1T3=C4H3-R1D1T3+H2 5.000E+12 0.00 0.000E+00 !ANC96 H+C4H4-D1T3=C4H3-R2D1T3+H2 6.000E+12 0.00 0.000E+00 !ANC96 OH+C4H4-D1T3=C4H3-R1D1T3+H2O 3.100E+06 2.00 3.430E+03 !FRE97 OH+C4H4-D1T3=C4H3-R2D1T3+H2O 1.550E+06 2.00 4.300E+02 !FRE97 O+C4H4-D1T3=C3H4-T1+CO 3.000E+13 0.00 1.808E+03 !HOM83 C2H3-R1D1+C4H4-D1T3=H+C6H6-D1D3T5 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 !------------------------------------------------------------------------------- C4H5-R1D1D3=C4H5-R2D1D3 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+C4H5-R1D1D3=H+C4H5-R2D1D3 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-D1D3=H+C4H5-R1D1D3 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/ C4H5-R1D1D3+H=C4H4-D1T3+H2 1.500E+13 0.00 0.000E+00 ![1.500E+13] Fournet 1999: Wang 1997/1.000E+14/ Waldheim 2015 (PhD Thesis) C4H5-R2D1D3+H=C4H4-D1T3+H2 3.000E+13 0.00 0.000E+00 ![3.000E+13] Fournet 1999: Wang 1997/Waldheim 2015 (PhD Thesis) OH+C4H5-R1D1D3=C4H4-D1T3+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+C4H5-R2D1D3=C4H4-D1T3+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C4H5-R1D1D3+O2=C4H4-D1T3+HO2 1.000E+13 0.00 0.000E+00 ! Waldheim 2015 (PhD Thesis)! Fournet 1999/1.000E+12 C4H5-R2D1D3+O2=C4H4-D1T3+HO2 1.000E+13 0.00 0.000E+00 ! Waldheim 2015 (PhD Thesis)! Fournet 1999/1.000E+12/0.00/3.000E+03 C4H5-R1D1D3+O2=>HCO+C2H4-D1+CO 4.160E+10 0.00 2.500E+03 !SLA92 C4H5-R2D1D3+O2=C2H2O-K1D1+C2H3O-R1Al2 1.000E+12 0.00 1.000E+03 C4H5-R1D1D3+C2H2=C6H7-R1D1D3D5 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/ C4H5-R1D1D3+C2H2=C-C6H7-R1D1D3D5 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/ C4H5-R1D1D3+C2H2=C6H6-D1D3T5+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/ H+C4H6-D1D3=C4H5-R1D1D3+H2 1.330E+06 2.53 1.224E+04 !FRE97 H+C4H6-D1D3=C4H5-R2D1D3+H2 6.650E+05 2.53 9.240E+03 OH+C4H6-D1D3=C4H5-R1D1D3+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C4H6-D1D3=C4H5-R2D1D3+H2O 3.100E+06 2.00 4.300E+02 !FRE97 C4H6-D1D3 + C2H3-R1D1 = C6H8-D1T5 + 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 !----------------------------------------------------------------------------- C4H6-D1D2+H=C4H6-D1D3+H 2.24E-14 1.050358309 3782.492037 PLOG/0.01 2.24E-14 1.050358309 3782.492037 / PLOG/1.0 4.12E+11 0.658050407 5508.297324 / PLOG/10.0 5.68E+15 -0.437562332 10286.10223/ PLOG/100.0 3.26E+27 -3.555419828 23923.70547/ C4H6-D1D2=C4H6-D1D3 5.06E+35 -6.20 82730.0 PLOG/1.000E-02 9.45E+75 -18.57 97350.0/ PLOG/1.000E-01 2.04E+71 -16.93 97600.0/ PLOG/1.000E+00 3.64E+64 -14.73 96690.0/ PLOG/1.000E+01 1.53E+53 -11.28 92430.0/ PLOG/1.000E+02 5.06E+35 -6.20 82730.0/ C4H6-D1D2=C2H2+C2H4-D1 1.26E+38 -6.90 112100.0 PLOG/1.000E-02 1.02E+68 -16.61 108200.0/ PLOG/1.000E-01 3.44E+66 -15.79 112500.0/ PLOG/1.000E+00 9.94E+60 -13.87 114700.0/ PLOG/1.000E+01 7.64E+51 -11.00 114900.0/ PLOG/1.000E+02 1.26E+38 -6.90 112100.0/ C4H6-D1D2=C3H3-R1T2+CH3 4.62E+43 -8.00 95030.0 PLOG/1.000E-02 4.17E+64 -15.04 99080.0/ PLOG/1.000E-01 3.02E+64 -14.72 100500.0/ PLOG/1.000E+00 3.03E+64 -14.40 103400.0/ PLOG/1.000E+01 1.85E+57 -12.06 101700.0/ PLOG/1.000E+02 4.62E+43 -8.00 95030.0/ C4H6-D1D2=C4H5-R2D1D3 + H 1.38E+44 -8.20 119300.0 PLOG/1.000E-02 6.72E+68 -16.69 112600.0/ PLOG/1.000E-01 1.15E+69 -16.26 117700.0/ PLOG/1.000E+00 4.56E+64 -14.59 120400.0/ PLOG/1.000E+01 2.31E+56 -11.91 121000.0/ PLOG/1.000E+02 1.38E+44 -8.20 119300.0/ C4H6-D1D2=C4H5-R1T2 + H 9.63E+46 -8.87 117700.0 PLOG/1.000E-02 6.62E+70 -16.91 111100.0/ PLOG/1.000E-01 1.44E+70 -16.32 114400.0/ PLOG/1.000E+00 2.57E+66 -14.90 117100.0/ PLOG/1.000E+01 1.42E+58 -12.26 117900.0/ PLOG/1.000E+02 9.63E+46 -8.87 117700.0/ C4H6-D1D2=C2H3-R1D1+C2H3-R1D1 1.51E+50 -9.77 127900.0 PLOG/1.000E-02 1.72E+67 -16.42 119700.0/ PLOG/1.000E-01 1.82E+71 -16.93 125200.0/ PLOG/1.000E+00 6.13E+68 -15.71 128500.0/ PLOG/1.000E+01 1.62E+61 -13.18 129100.0/ PLOG/1.000E+02 1.51E+50 -9.77 127900.0/ C4H6-D1D2=C4H4-D1T3+H2 3.09E+41 -7.62 117400.0 PLOG/1.000E-02 1.14E+68 -16.62 111200.0/ PLOG/1.000E-01 4.08E+67 -16.02 116000.0/ PLOG/1.000E+00 6.24E+62 -14.24 118700.0/ PLOG/1.000E+01 1.60E+54 -11.47 119300.0/ PLOG/1.000E+02 3.09E+41 -7.62 117400.0/ H+C4H6-D1D2=C4H5-R2D1D3+H2 1.700E+05 2.50 2.490E+03 ! FRE97 !# H+C4H6-D1D2=CH3+C3H4-D1D2 6.000E+12 0.00 2.100E+03 ! HID95 !# H+C4H6-D1D2=CH3+C3H4-T1 1.200E+13 0.00 2.100E+03 ! HID95 !# O+C4H6-D1D2=C2H2O-K1D1+C2H4-D1 1.200E+08 1.65 3.270E+02 ! FRE97 O+C4H6-D1D2=OH+C4H5-R2D1D3 1.800E+11 0.70 5.880E+03 ! FRE97 OH+C4H6-D1D2=C4H5-R2D1D3+H2O 3.100E+06 2.00 -2.980E+02 ! FRE97 C4H6-D1D2+CH3=C4H5-R2D1D3+CH4 7.000E+13 0.00 18500.0 ! 88KER/SIN !# C4H6-D1D2+H=C2H4-D1+C2H3-R1D1 1.000E+11 0.00 0.0000 ! 88KER/SIN !# C4H6-D1D2+CH3=C5H9-R1D3Me3 1.000E+04 2.57 7.710E03 ! 1996KNY/SLA5318-5328 for Propene+CH3 !# C4H7-R3D1=H+C4H6-D1D2 7.39E+41 -11.42 68470.0 PLOG / 0.01 7.39E+41 -11.42 68470.0 / PLOG / 1.0 5.48E+58 -14.84 84210.0 / PLOG / 10.00 5.48E+58 -14.84 84210.0 / C4H7-R2D2=H+C4H6-D1D2 2.70E+27 -6.56 35430.0 PLOG / 0.01 2.70E+27 -6.56 35430.0 / PLOG / 1.0 7.45E+41 -9.69 45360.0 / PLOG / 10.00 1.62E+45 -10.12 50410.0 / !----------------------------------------------------------------------------- !REACTIONS OF C5H2-R1R3D1-D2T4 AND C5H3-R3D1-D2T4 !----------------------------------------------------------------------------- OH+C5H2-R1R3D1-D2T4=>H+C4H2-T1T3+CO 2.000E+13 0.00 0.000E+00 !FRE97 CH+C5H2-R1R3D1-D2T4=H+C6H2-T1T3T5 5.000E+13 0.00 0.000E+00 !FRE97 C5H2-R1R3D1-D2T4+O2=C4H2O-K1D1-D3+CO 1.000E+12 0.00 0.000E+00 !FRE97 OH+C5H3-R3D1-D2T4=C5H2-R1R3D1-D2T4+H2O 1.000E+13 0.00 0.000E+00 !FRE97 CH+C5H3-R3D1-D2T4=>H+H+C6H2-T1T3T5 5.000E+13 0.00 0.000E+00 !FRE97 CH2-3+C5H3-R3D1-D2T4=H+C6H4-D3T1T5 5.000E+13 0.00 0.000E+00 !FRE97 C5H3-R3D1-D2T4+O2=HCO+C4H2O-K1D1-D3 1.000E+12 0.00 0.000E+00 !FRE97 !!!------------------------------------------------------------------------------------ !!Class 1: iso-pentane- unimolecular fuel decomposition !!------------------------------------------------------------------------------------ C5H12-Me2=H+C5H11-R1Me3 2.500E+27 -3.80 9.702E+04 C5H12-Me2=H+C5H11-R2Me3 2.500E+27 -3.80 9.702E+04 C5H12-Me2=H+C5H11-R1Me2 2.500E+27 -3.80 9.702E+04 C5H12-Me2=H+C5H11-R2Me2 2.500E+27 -3.80 9.702E+04 C5H12-Me2=CH3+C4H9-R1Me2 1.000E+28 -3.80 9.106E+04 C5H12-Me2=CH3+C4H9-R2 1.000E+28 -3.80 9.106E+04 C5H12-Me2=C2H5-R1+C3H7-R2 1.000E+28 -3.80 9.011E+04 !-------------------------------------------------------------------------------------- ! Class 2: iso-pentane- H-Atom abstraction from the fuel (alkyl radicals) !-------------------------------------------------------------------------------------- H+C5H12-Me2=H2+C5H11-R1Me3 1.689E+08 2.00 7.700E+03 !3H*AHM07 primary H+C5H12-Me2=H2+C5H11-R2Me3 4.900E+07 2.00 4.999E+03 !2H*AHM07 secondary H+C5H12-Me2=H2+C5H11-R2Me2 6.025E+05 2.40 2.583E+03 !1H*SEI tert H+C5H12-Me2=H2+C5H11-R1Me2 3.378E+08 2.00 7.700E+03 !6H*AHM07 primary OH+C5H12-Me2=H2O+C5H11-R1Me3 5.250E+09 0.97 1.591E+03 !3H*AHM07 primary OH+C5H12-Me2=H2O+C5H11-R2Me3 4.680E+07 1.61 -3.600E+01 !2H*AHM07 secondary OH+C5H12-Me2=H2O+C5H11-R2Me2 1.700E+06 1.90 -1.451E+03 !1H*SEI tert OH+C5H12-Me2=H2O+C5H11-R1Me2 1.050E+10 0.97 1.591E+03 !6H*AHM07 primary O+C5H12-Me2=OH+C5H11-R1Me3 1.980E+06 2.40 5.501E+03 !3H*AHM07 primary O+C5H12-Me2=OH+C5H11-R2Me3 2.360E+05 2.50 2.200E+03 !2H*AHM07 secondary O+C5H12-Me2=OH+C5H11-R2Me2 3.830E+05 2.40 8.930E+02 !1H*SEI tert O+C5H12-Me2=OH+C5H11-R1Me2 3.960E+06 2.40 5.501E+03 !6H*AHM07 primary CH3+C5H12-Me2=CH4+C5H11-R1Me3 6.51E+11 0.00 1.160E+04 !3H*AHM07 primary CH3+C5H12-Me2=CH4+C5H11-R2Me3 4.00E+11 0.00 9.499E+03 !2H*AHM07 secondary CH3+C5H12-Me2=CH4+C5H11-R2Me2 8.960E+03 2.33 6.147E+03 !1H*SEI tert CH3+C5H12-Me2=CH4+C5H11-R1Me2 1.302E+12 0.00 1.160E+04 !6H*AHM07 primary HO2+C5H12-Me2=H2O2+C5H11-R1Me3 8.040E+12 0.00 1.940E+04 !3H*AHM07 primary HO2+C5H12-Me2=H2O2+C5H11-R2Me3 4.880E+12 0.00 1.700E+04 !2H*AHM07 secondary HO2+C5H12-Me2=H2O2+C5H11-R2Me2 2.800E+12 0.00 1.601E+04 !1H*SEI tert HO2+C5H12-Me2=H2O2+C5H11-R1Me2 1.680E+13 0.00 1.940E+04 !6H*AHM07 primary CH3O+C5H12-Me2=CH3OH+C5H11-R1Me3 1.581E+11 0.00 7.001E+03 !3H*AHM07 primary CH3O+C5H12-Me2=CH3OH+C5H11-R2Me3 1.096E+12 0.00 4.999E+03 !2H*AHM07 secondary CH3O+C5H12-Me2=CH3OH+C5H11-R2Me2 1.900E+10 0.00 2.800E+03 !1H*SEI tert CH3O+C5H12-Me2=CH3OH+C5H11-R1Me2 3.162E+11 0.00 7.001E+03 !6H*AHM07 primary O2+C5H12-Me2=HO2+C5H11-R1Me3 1.251E+13 0.00 4.899E+04 !3H*AHM07 primary O2+C5H12-Me2=HO2+C5H11-R2Me3 2.000E+13 0.00 4.758E+04 !2H*AHM07 secondary O2+C5H12-Me2=HO2+C5H11-R1Me2 7.000E+12 0.00 4.606E+04 !1H*SEI tert O2+C5H12-Me2=HO2+C5H11-R2Me2 2.502E+13 0.00 4.899E+04 !6H*AHM07 primary C2H5-R1+C5H12-Me2=C2H6+C5H11-R1Me3 5.010E+10 0.00 1.340E+04 !3H*AHM07 primary C2H5-R1+C5H12-Me2=C2H6+C5H11-R2Me3 5.000E+10 0.00 1.040E+04 !2H*AHM07 secondary C2H5-R1+C5H12-Me2=C2H6+C5H11-R1Me2 1.000E+11 0.00 7.900E+03 !1H*SEI tert C2H5-R1+C5H12-Me2=C2H6+C5H11-R2Me2 1.010E+11 0.00 1.340E+04 !6H*AHM07 primary C2H3-R1D1+C5H12-Me2=C2H4-D1+C5H11-R1Me3 5.010E+11 0.00 1.800E+04 !3H*AHM07 primary C2H3-R1D1+C5H12-Me2=C2H4-D1+C5H11-R2Me3 4.000E+11 0.00 1.680E+04 !2H*AHM07 secondary C2H3-R1D1+C5H12-Me2=C2H4-D1+C5H11-R1Me2 2.000E+11 0.00 1.430E+04 !1H*SEI tert C2H3-R1D1+C5H12-Me2=C2H4-D1+C5H11-R2Me2 1.010E+12 0.00 1.800E+04 !6H*AHM07 primary CH3O2+C5H12-Me2=CH3O2H+C5H11-R1Me3 6.060E+12 0.00 2.043E+04 !3H*AHM07 primary CH3O2+C5H12-Me2=CH3O2H+C5H11-R2Me3 4.040E+12 0.00 1.770E+04 !2H*AHM07 secondary CH3O2+C5H12-Me2=CH3O2H+C5H11-R1Me2 1.900E+10 0.00 2.800E+03 !1H*SEI tert CH3O2+C5H12-Me2=CH3O2H+C5H11-R2Me2 1.212E+13 0.00 2.043E+04 !6H*AHM07 primary !!-------------------------------------------------------------------------------------- !!Class 3: iso-pentane- Alkyl radical decomposition !!-------------------------------------------------------------------------------------- C5H11-R1Me3=C2H4-D1+C3H7-R2 8.500E+10 0.00 1.060E+04 C5H11-R2Me3=CH3+T-C4H8-D2 8.500E+10 0.00 7.800E+03 C5H11-R2Me2=CH3+C4H8-D1Me2 2.650E+10 1.19 3.020E+04 !curr06 C5H11-R1Me2=C2H5-R1+C3H6-D1 4.250E+10 0.00 1.060E+04 C5H11-R1Me2=C4H8-D1+CH3 8.500E+10 0.00 7.800E+03 C5H10-D1Me2+H=C5H11-R1Me2 1.000E+13 0.00 4.900E+03 C5H10-D1Me2+H=C5H11-R2Me2 1.000E+13 0.00 1.200E+03 C5H10-D2Me2+H=C5H11-R2Me2 2.500E+13 0.00 2.900E+03 C5H10-D2Me2+H=C5H11-R2Me3 1.000E+13 0.00 4.900E+03 C5H10-D1Me3+H=C5H11-R2Me3 1.000E+13 0.00 1.200E+03 C5H10-D1Me3+H=C5H11-R1Me3 1.000E+13 0.00 2.900E+03 !----------------------------------------------------------------------------- C5H10-D1Me2=C2H5-R1+C3H5-R2D1 5.010E+16 0.00 8.200E+04 C5H10-D2Me2=C4H7-R1D1Me2+CH3 7.10E+91 -22.80 134000.0 ! BC5H10 ! IC4H7-I1 ! Cheng 2017 !# PLOG/ 1.00E-01 6.30E+93 -23.0 134000.0 / PLOG/ 1.00E+00 3.38E+93 -22.5 138000.0 / PLOG/ 3.50E+00 1.57E+90 -21.4 138000.0 / PLOG/ 1.00E+01 4.60E+85 -19.9 136000.0 / PLOG/ 3.50E+01 3.03E+78 -17.8 133000.0 / PLOG/ 1.00E+02 2.44E+71 -15.7 130000.0 / C5H10-D2Me2 = C4H7-R2D2+CH3 1.024E+17 0.00 8.450E+04 !CH3-Csec 2X because it happens twiece C4H7-R2D2 = CH3+C3H4-T1 5.010E+13 0.00 3.139E+04 !NIST H2+C4H7-R2D2=T-C4H8-D2+H 1.260E+13 0.00 2.420E+04 ! NIST H2+C4H7-R2D2=C-C4H8-D2+H 1.260E+13 0.00 2.420E+04 ! NIST C5H10-D1Me3=C2H3-R1D1+C3H7-R2 5.012E+16 0.00 8.200E+04 !Csec-Csec C5H10-D1Me3=CH3+C4H7-R3D1 1.000E+16 0.00 7.300E+04 !CH3-all C5H10-D2Me2+H=CH3+C4H8-D1Me2 5.00E+11 0.00 0.000E+02 !nist C5H10-D2Me2+H=CH3+T-C4H8-D2 1.00E+12 0.00 0.000E+02 !nist C5H10-D1Me2=H+C5H9-R1D3Me3 2.500E+27 -3.80 9.708E+04 !Class 1AHM H-atom abstraction C5H10-D1Me2=H+C5H9-R1D2Me2 1.995E+15 0.00 8.200E+04 !Call-Hsec C5H10-D1Me2=H+C5H9-R1MD2 1.995E+15 0.00 8.400E+04 !Call-Hprim C5H10-D2Me2=H+C5H9-R1D2Me3 1.995E+15 0.00 8.400E+04 !Call-Hpri C5H10-D2Me2=H+C5H9-R1D2Me2 3.990E+15 0.00 8.400E+04 !Call-Hpri C5H10-D1Me3=H+C5H9-R1D3Me2 2.500E+27 -3.80 9.708E+04 !Class 1AHM H-atom abstraction C5H10-D1Me3=H+C5H9-R1D2Me3 2.500E+27 -3.80 9.708E+04 !Class 1AHM H-atom abstraction !H-addition to double bond C5H10-D1Me2+H=C4H8-D1+CH3 3.160E+10 0.00 1.500E+03 !Class 2 !H abstraction from Ahmed with allyl correction C5H10-D1Me2+H=C5H9-R1D3Me3+H2 1.689E+08 2.00 7.713E+03 !3*AHM07 primary C5H10-D1Me2+H=C5H9-R1D2Me2+H2 4.900E+07 2.00 3.007E+03 !2*AHM07 secondary -2000cal for Allyl correction C5H10-D1Me2+H=C5H9-R1MD2+H2 1.689E+08 2.00 5.713E+03 !3*AHM07 primary -2000cal for Allyl correction C5H10-D2Me2+H=C5H9-R1D2Me3+H2 1.689E+08 2.00 5.713E+03 !3*AHM07 primary -2000cal for Allyl correction !# C5H10-D2Me2+H=C5H9-R1D2Me2+H2 3.378E+08 2.00 5.713E+03 !6*AHM07 primary -2000cal for Allyl correction !# C5H10-D1Me3+H=C5H9-R1D3Me2+H2 3.378E+08 2.00 7.713E+03 !6*AHM07 primary C5H10-D1Me3+H=C5H9-R1D2Me3+H2 6.020E+05 2.40 0.583E+03 !1*CUR08 tertiary -2000cal for Allyl correction !OH abstraction from Ahmed with allyl correction C5H10-D1Me2+OH=C5H9-R1D3Me3+H2O 5.250E+09 0.97 1.578E+03 !3*AHM07 primary C5H10-D1Me2+OH=C5H9-R1D2Me2+H2O 4.680E+07 1.61 -2.036E+03 !2*AHM07 secondary -2000cal correction C5H10-D1Me2+OH=C5H9-R1MD2+H2O 5.250E+09 0.97 -4.220E+02 !3*AHM07 primary -2000cal correction C5H10-D2Me2+OH=C5H9-R1D2Me3+H2O 5.250E+09 0.97 -4.220E+02 !3*AHM07 primary -2000cal correction C5H10-D2Me2+OH=C5H9-R1D2Me2+H2O 1.050E+10 0.97 -4.220E+02 !6*AHM07 primary -2000cal correction C5H10-D1Me3+OH=C5H9-R1D3Me2+H2O 1.050E+10 0.97 1.578E+03 !6*AHM07 primary C5H10-D1Me3+OH=C5H9-R1D2Me3+H2O 1.700E+06 1.90 -3.451E+02 !1*CUR08 tertiary -2000cal for Allyl correction !O abstraction from Ahmed with allyl correction C5H10-D1Me2+O=C5H9-R1D3Me3+OH 1.980E+06 2.40 5.512E+03 !3*AHM07 primary C5H10-D1Me2+O=C5H9-R1D2Me2+OH 2.360E+05 2.50 2.033E-01 !2*AHM07 secondary -2000cal correction C5H10-D1Me2+O=C5H9-R1MD2+OH 1.980E+06 2.40 3.512E+03 !3*AHM07 primary -2000cal correction C5H10-D2Me2+O=C5H9-R1D2Me3+OH 1.980E+06 2.40 3.512E+03 !3*AHM07 primary -2000cal correction C5H10-D2Me2+O=C5H9-R1D2Me2+OH 3.960E+06 2.40 3.512E+03 !6*AHM07 primary -2000cal correction C5H10-D1Me3+O=C5H9-R1D3Me2+OH 3.960E+06 2.40 5.512E+03 !6*AHM07 primary C5H10-D1Me3+O=C5H9-R1D2Me3+OH 3.830E+05 2.41 -1.107E+03 !1*CUR08 tertiary -2000cal for Allyl correction !CH3 abstraction from Ahmed with allyl correction C5H10-D1Me2+CH3=C5H9-R1D3Me3+CH4 8.130E+11 0.00 1.162E+04 !3*AHM07 primary C5H10-D1Me2+CH3=C5H9-R1D2Me2+CH4 4.000E+11 0.00 7.514E+03 !2*AHM07 secondary -2000cal correction C5H10-D1Me2+CH3=C5H9-R1MD2+CH4 8.130E+11 0.00 9.620E+03 !3*AHM07 primary -2000cal correction C5H10-D2Me2+CH3=C5H9-R1D2Me3+CH4 8.130E+11 0.00 9.620E+03 !3*AHM07 primary -2000cal correction C5H10-D2Me2+CH3=C5H9-R1D2Me2+CH4 1.626E+12 0.00 9.620E+03 !6*AHM07 primary -2000cal correction C5H10-D1Me3+CH3=C5H9-R1D3Me2+CH4 1.626E+12 0.00 1.162E+04 !6*AHM07 primary C5H10-D1Me3+CH3=C5H9-R1D2Me3+CH4 8.960E+03 2.33 4.147E+03 !1*CUR08 tertiary -2000cal for Allyl correction !O2 abstraction from Ahmed with allyl correction C5H10-D1Me2+O2=C5H9-R1D3Me3+HO2 1.251E+13 0.00 4.908E+04 !3*AHM07 primary C5H10-D1Me2+O2=C5H9-R1D2Me2+HO2 2.000E+13 0.00 4.568E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D1Me2+O2=C5H9-R1MD2+HO2 1.251E+13 0.00 4.708E+04 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+O2=C5H9-R1D2Me3+HO2 1.251E+13 0.00 4.708E+04 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+O2=C5H9-R1D2Me2+HO2 2.502E+13 0.00 4.708E+04 !6*AHM07 primary-2000cal correction for Allyl C5H10-D1Me3+O2=C5H9-R1D3Me2+HO2 2.502E+13 0.00 4.908E+04 !6*AHM07 primary C5H10-D1Me3+O2=C5H9-R1D2Me3+HO2 7.000E+12 0.00 4.406E+04 !1*CUR08 tertiary -2000cal correction for Allyl !HO2 abstraction from Ahmed with allyl correction C5H10-D1Me2+HO2=C5H9-R1D3Me3+H2O2 8.040E+12 0.00 1.162E+04 !3*AHM07 primary C5H10-D1Me2+HO2=C5H9-R1D2Me2+H2O2 4.880E+12 0.00 1.503E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D1Me2+HO2=C5H9-R1MD2+H2O2 8.040E+12 0.00 9.620E+03 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+HO2=C5H9-R1D2Me3+H2O2 8.040E+12 0.00 9.620E+03 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+HO2=C5H9-R1D2Me2+H2O2 1.608E+13 0.00 9.620E+03 !6*AHM07 primary-2000cal correction for Allyl C5H10-D1Me3+HO2=C5H9-R1D3Me2+H2O2 1.608E+13 0.00 1.162E+04 !6*AHM07 primary C5H10-D1Me3+HO2=C5H9-R1D2Me3+H2O2 2.800E+12 0.00 1.401E+04 !1*CUR08 tertiary -2000cal correction for Allyl !CH3O2 abstraction from Ahmed with allyl correction C5H10-D1Me2+CH3O2=C5H9-R1D3Me3+CH3O2H 6.060E+12 0.00 2.046E+04 !3*AHM07 primary C5H10-D1Me2+CH3O2=C5H9-R1D2Me2+CH3O2H 4.040E+12 0.00 1.573E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D1Me2+CH3O2=C5H9-R1MD2+CH3O2H 6.060E+12 0.00 1.846E+04 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+CH3O2=C5H9-R1D2Me3+CH3O2H 6.060E+12 0.00 1.846E+04 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+CH3O2=C5H9-R1D2Me2+CH3O2H 6.060E+12 0.00 1.846E+04 !3*AHM07 primary-2000cal correction for Allyl C5H10-D1Me3+CH3O2=C5H9-R1D3Me2+CH3O2H 1.212E+13 0.00 2.046E+04 !6*AHM07 primary C5H10-D1Me3+CH3O2=C5H9-R1D2Me3+CH3O2H 2.020E+12 0.00 1.846E+04 !1*CUR08 tertiary -2000cal correction for Allyl !CH3O abstraction from Ahmed with allyl correction C5H10-D1Me2+CH3O=C5H9-R1D3Me3+CH3OH 1.581E+11 0.00 7.012E+03 !3*AHM07 primary C5H10-D1Me2+CH3O=C5H9-R1D2Me2+CH3OH 2.000E+13 0.00 4.568E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D1Me2+CH3O=C5H9-R1MD2+CH3OH 1.581E+11 0.00 5.012E+03 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+CH3O=C5H9-R1D2Me3+CH3OH 1.581E+11 0.00 5.012E+03 !3*AHM07 primary-2000cal correction for Allyl C5H10-D2Me2+CH3O=C5H9-R1D2Me2+CH3OH 3.162E+11 0.00 5.012E+03 !6*AHM07 primary-2000cal correction for Allyl C5H10-D1Me3+CH3O=C5H9-R1D3Me2+CH3OH 3.162E+11 0.00 7.012E+03 !6*AHM07 primary C5H10-D1Me3+CH3O=C5H9-R1D2Me3+CH3OH 1.900E+10 0.00 8.000E+02 !1*CUR08 tertiary -2000cal correction for Allyl !------------------------------------------------------------------------------------ !Block assuming H-atom addition to the double bond C5H8-D1D3Me2+H=C5H9-R1D2Me2 3.16E+10 0.00 1.500E+03 ! Mehl 2008 C5H8-D1D3Me2+H=C5H9-R1D3Me3 3.16E+10 0.00 1.500E+03 ! Mehl 2008 C5H8-D1D3Me2+H=C5H9-R1D2Me3 3.16E+10 0.00 1.500E+03 ! Mehl 2008 C5H8-D1D3Me2+H=C5H9-R1D3Me2 3.16E+10 0.00 1.500E+03 ! Mehl 2008 C5H8-D1-D2Me3+H=C5H9-R1D2Me3 6.320E+10 0.00 1.500E+03 ! Mehl 2008 !------------------------------------------------------------------------------------- C5H9-R1D3Me3=C3H5-R2D1+C2H4-D1 1.000E+14 0.00 2.850E+04 !pri-sec C5H9-R1D2Me2=C4H6-D1D2+CH3 1.000E+13 0.00 3.750E+04 !all-ch3 C5H9-R1D3Me2=CH3+C4H6-D1D3 1.000E+14 0.00 3.000E+04!pri-ch3 C5H9-R1D3Me2=C2H3-R1D1+C3H6-D1 1.000E+14 0.00 3.500E+04 ! it doe C5H9-R1MD2=C2H5-R1+C3H4-D1D2 1.000E+13 0.00 3.500E+04 ! it doe !class 4 Alkyl radical+O2 C5H9-R1D2Me2+O2=C5H8-D1D3Me2+HO2 2.500E+12 0.00 4.251E+03 !analogy to c4h8 C5H9-R1D2Me3+O2=C5H8-D1-D2Me3+HO2 2.500E+12 0.00 4.251E+03 !/2 C5H9-R1D3Me2+O2=C5H8-D1D3Me2+HO2 5.000E+12 0.00 4.251E+03 ! C5H9-R1D3Me3+O2=C5H8-D1D3Me2+HO2 5.000E+12 0.00 4.251E+03 ! !class 5 Isomerization C5H9-R1D3Me2=C5H9-R1D2Me3 2.740E+08 1.62 3.876E+04 ! 3 Ring, pri to Sec ! divided by 2 REV/8.70E06 2.01 4.124E+04 / ! ## C5H9-R1D3Me3=C5H9-R1D2Me2 2.740E+08 1.62 3.876E+04 ! 3 Ring, pri to Sec REV/8.70E06 2.01 4.124E+04 / ! ## C5H9-R1D2Me3=C5H9-R1D2Me2 1.250E+09 0.35 1.976E+04 ! 5 Ring, pri to primallylic-5000cal REV / 1.61E08 0.74 2.226E+04 / ! this is the explicit revers rate stated in the Ahmed paper C5H8-D1-D2Me3+H=C5H8-D1D3Me2+H 2.000E+13 0.00 4.000E+03 !FRE97 !class 7 O+C5H10-D1Me2=CH3+C4H7O-O1D2Me2 2.000E+10 0.00 -1.050E+03 OH+C5H10-D1Me2=CH2O+C4H9-R2 2.000E+10 0.00 -4.000E+03 O+C5H10-D2Me2=C3H6O-K2+C2H4-D1 2.000E+10 0.00 -1.050E+03 OH+C5H10-D2Me2=C2H4O-Al1+C3H7-R2 2.000E+10 0.00 -4.000E+03 O+C5H10-D1Me3=C2H3O-R1Al2+C3H7-R2 2.000E+10 0.00 -1.050E+03 OH+C5H10-D1Me3=CH2O+C4H9-R1Me2 2.000E+10 0.00 -4.000E+03 !reactions of C5H8-D1D3Me2 C5H8-D1D3Me2=C3H5-R2D1+C2H3-R1D1 1.000E+16 0.00 8.100E+04 ! Csec-Ctert coefficient from Ranzi!dreased by 2.5 C5H8-D1D3Me2=CH3+C4H5-R2D1D3 5.010E+16 0.00 8.450E+04 ! Csec-Ctert coefficient from Ranzi C3H6-D1+C2H3-R1D1=H+C5H8-D1D3Me2 1.400E+12 0.00 1.000E+04 ! C3H4-T1+C3H5=H+C6H8-D1T5 H+C5H8-D1D3Me2=C4H6-T1+CH3 1.130E+13 0.00 1.869E+03 !Alatorre !reactions of C5H8-D1-D2Me3 H+C5H8-D1-D2Me3=C4H6-T2+CH3 2.270E+13 0.00 1.869E+03 !Alatorre C5H8-D1-D2Me3=CH3+C4H5-R1T2 5.010E+16 0.00 8.400E+04 ! Ch3-Call coefficient from Ranzi C5H8-D1D3Me2=H+C5H7-R1D3MD2 1.995E+15 0.00 8.400E+04 !Ranzi'08 C5H8-D1-D2Me3=H+C5H7-R1D2-D3Me2 1.995E+15 0.00 8.400E+04 !Ranzi'08 C5H8-D1D3Me2+H=C5H7-R1D3MD2+H2 8.445E+07 2.00 5.706E+03 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+OH=C5H7-R1D3MD2+H2O 5.250E+09 0.97 -4.100E+02 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+O=C5H7-R1D3MD2+OH 1.099E+06 2.40 3.507E+03 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+CH3=C5H7-R1D3MD2+CH4 6.510E+11 0.00 9.660E+03 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+HO2=C5H7-R1D3MD2+H2O2 8.040E+12 0.00 1.741E+04 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+CH3O=C5H7-R1D3MD2+CH3OH 1.581E+11 0.00 5.005E+03 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+O2=C5H7-R1D3MD2+HO2 1.251E+13 0.00 4.703E+04 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+C2H3-R1D1=C5H7-R1D3MD2+C2H4-D1 5.010E+12 0.00 1.601E+04 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+C2H5-R1=C5H7-R1D3MD2+C2H6 5.010E+11 0.00 1.141E+04 ! 3*primary -2000cal correction for Allyl C5H8-D1D3Me2+CH3O2=C5H7-R1D3MD2+CH3O2H 6.060E+12 0.00 1.844E+04 ! 3*primary -2000cal correction for Allyl C5H7-R1D3MD2=C3H4-D1D2+C2H3-R1D1 1.000E+13 0.00 3.500E+04 ! Mehl et.al 2008, Combustion and Flame 155 (2008) 756???772 ! Allyl radical C5H7-R1D3MD2=C3H4-T1+C2H3-R1D1 1.000E+13 0.00 3.500E+04 ! Mehl !Reactions for C5H8-D1-D2Me3 H+C5H8-D1-D2Me3=H2+C5H7-R1D2-D3Me2 1.680E+08 2.00 5.713E+03 !6*AHM07 primary -2000cal for Allyl correction OH+C5H8-D1-D2Me3=H2O+C5H7-R1D2-D3Me2 1.050E+10 0.97 -4.220E+02 !6*AHM07 primary -2000cal correction for Allyl O+C5H8-D1-D2Me3=OH+C5H7-R1D2-D3Me2 2.196E+06 2.40 3.512E+03 !6*AHM07 primary -2000cal correction for Allyl CH3+C5H8-D1-D2Me3=CH4+C5H7-R1D2-D3Me2 1.302E+12 0.00 9.620E+03 !6*AHM07 primary -2000cal correction for Allyl HO2+C5H8-D1-D2Me3=H2O2+C5H7-R1D2-D3Me2 1.608E+13 0.00 1.741E+04 !6*AHM07 primary -2000cal correction for Allyl CH3O+C5H8-D1-D2Me3=CH3OH+C5H7-R1D2-D3Me2 3.162E+11 0.00 5.005E+03 !6*AHM07 primary -2000cal correction for Allyl O2+C5H8-D1-D2Me3=HO2+C5H7-R1D2-D3Me2 2.502E+13 0.00 4.703E+04 !6*AHM07 primary -2000cal correction for Allyl C2H5-R1+C5H8-D1-D2Me3=C2H6+C5H7-R1D2-D3Me2 1.002E+11 0.00 1.140E+04 !6*AHM07 primary -2000cal correction for Allyl C2H3-R1D1+C5H8-D1-D2Me3=C2H4-D1+C5H7-R1D2-D3Me2 1.002E+12 0.00 1.600E+04 !6*AHM07 primary -2000cal correction for Allyl CH3O2+C5H8-D1-D2Me3=CH3O2H+C5H7-R1D2-D3Me2 1.212E+13 0.00 1.846E+04 !1*AHM07 primary -2000cal correction for Allyl C5H7-R1D2-D3Me2=C4H4-D1T3+CH3 1.000E+13 0.00 3.200E+04 !Alatorre !!-------------------------------------------------------------------------------------- !! sub-mechanisn for n-pentane oxidation - high temperature class 1 and 2 only to consider !------------------------------------------------------------------------------ ! class01 n-pentane mechanism !------------------------------------------------------------------------------ C5H12=C2H5-R1+C3H7-R1 1.000E+28 -3.80 9.011E+04 !AHM07 C5H12=CH3+C4H9-R1 1.000E+28 -3.80 9.011E+04 !AHM07 C5H12=H+C5H11-R1 2.500E+27 -3.80 9.708E+04 !6*AHM07 C5H12=H+C5H11-R2 2.500E+27 -3.80 9.708E+04 !4*AHM07 C5H12=H+C5H11-R3 2.500E+27 -3.80 9.708E+04 !2*AHM07 !------------------------------------------------------------------------------ ! class02 !------------------------------------------------------------------------------ C2H3-R1D1+C5H12=C5H11-R1+C2H4-D1 1.002E+12 0.00 1.802E+04 !6*AHM07 C2H3-R1D1+C5H12=C5H11-R2+C2H4-D1 8.000E+11 0.00 1.681E+04 !4*AHM07 C2H3-R1D1+C5H12=C5H11-R3+C2H4-D1 4.000E+11 0.00 1.682E+04 !2*AHM07 C2H5-R1+C5H12=C5H11-R1+C2H6 1.002E+11 0.00 1.342E+04 !6*AHM07 C2H5-R1+C5H12=C5H11-R2+C2H6 1.000E+11 0.00 1.042E+04 !4*AHM07 C2H5-R1+C5H12=C5H11-R3+C2H6 5.000E+10 0.00 1.042E+04 !2*AHM07 CH3+C5H12=C5H11-R1+CH4 1.302E+12 0.00 1.161E+04 !6*AHM07 CH3+C5H12=C5H11-R2+CH4 8.000E+11 0.00 9.505E+03 !4*AHM07 CH3+C5H12=C5H11-R3+CH4 4.000E+11 0.00 9.505E+03 !2*AHM07 CH3O+C5H12=C5H11-R1+CH3OH 3.162E+11 0.00 7.005E+03 !6*AHM07 CH3O+C5H12=C5H11-R2+CH3OH 2.192E+12 0.00 5.002E+03 !4*AHM07 CH3O+C5H12=C5H11-R3+CH3OH 1.096E+12 0.00 5.002E+03 !2*AHM07 CH3O2+C5H12=C5H11-R1+CH3O2H 1.212E+13 0.00 2.044E+04 !6*AHM07 CH3O2+C5H12=C5H11-R2+CH3O2H 8.080E+12 0.00 1.771E+04 !4*AHM07 CH3O2+C5H12=C5H11-R3+CH3O2H 4.040E+12 0.00 1.771E+04 !2*AHM07 H+C5H12=C5H11-R1+H2 3.378E+08 2.00 7.710E+03 !6*AHM07 H+C5H12=C5H11-R2+H2 9.800E+07 2.00 5.005E+03 !4*AHM07 H+C5H12=C5H11-R3+H2 4.900E+07 2.00 5.002E+03 !2*AHM07 HO2+C5H12=C5H11-R1+H2O2 1.608E+13 0.00 1.966E+04 !6*AHM07 HO2+C5H12=C5H11-R2+H2O2 9.760E+12 0.00 1.702E+04 !4*AHM07 HO2+C5H12=C5H11-R3+H2O2 4.880E+12 0.00 1.702E+04 !2*AHM07 O+C5H12=C5H11-R1+OH 2.196E+06 2.40 5.507E+03 !6*AHM07 O+C5H12=C5H11-R2+OH 4.720E+05 2.50 2.201E+03 !4*AHM07 O+C5H12=C5H11-R3+OH 2.360E+05 2.50 2.201E+03 !2*AHM07 O2+C5H12=C5H11-R1+HO2 2.502E+13 0.00 4.905E+04 !6*AHM07 O2+C5H12=C5H11-R2+HO2 4.000E+13 0.00 4.761E+04 !4*AHM07 O2+C5H12=C5H11-R3+HO2 2.000E+13 0.00 4.764E+04 !2*AHM07 OH+C5H12=C5H11-R1+H2O 1.050E+10 0.97 1.592E+03 !6*AHM07 OH+C5H12=C5H11-R2+H2O 9.360E+07 1.61 -3.585E+01 !4*AHM07 OH+C5H12=C5H11-R3+H2O 4.680E+07 1.61 -3.585E+01 !2*AHM07 !------------------------------------------------------------------------------ ! class03 !------------------------------------------------------------------------------ !Comandini 2012 !----------------------------------------------------------------------------- C5H11-R1=C2H4-D1+C3H7-R1 3.236E+12 0.323 28808.4 PLOG/ 0.1 4.410E+03 2.192 18827.0 / PLOG/ 1.0 8.060E+20 -2.628 29232.0 / PLOG/ 10.0 2.170E+28 -4.578 34864.0 / PLOG/ 100.0 6.470E+24 -3.383 34388.0 / PLOG/ 1000.0 2.340E+17 -1.123 31176.0 / C5H11-R1=H+C5H10-D1 2.042E+10 0.950 33810.2 PLOG/ 0.1 3.240E-14 7.022 15354.0 / PLOG/ 1.0 5.100E+12 -0.402 29991.0 / PLOG/ 10.0 4.070E+27 -4.483 39814.0 / PLOG/ 100.0 1.020E+26 -3.794 40806.0 / PLOG/ 1000.0 6.520E+16 -0.987 36957.0 / C5H11-R1=C5H11-R2 1.148E+01 3.033 15313.4 PLOG/ 0.1 1.610E+10 -0.128 16305.0 / PLOG/ 1.0 2.880E+17 -2.073 21414.0 / PLOG/ 10.0 5.090E+18 -2.284 23337.0 / PLOG/ 100.0 1.380E+14 -0.838 21871.0 / PLOG/ 1000.0 1.600E+08 0.954 19221.0 / C5H11-R1=C5H11-R3 3.890E-12 6.843 18781.0 PLOG/ 0.1 6.080E-15 6.876 11901.0 / PLOG/ 1.0 7.680E+07 0.667 25012.0 / PLOG/ 10.0 1.260E+19 -2.350 32938.0 / PLOG/ 100.0 1.160E+16 -1.256 33072.0 / PLOG/ 1000.0 6.060E+06 1.570 29120.0 / C5H11-R2=C5H11-R3 2.754E+10 0.712 41872.3 PLOG/ 0.1 4.800E-04 3.725 28298.0 / PLOG/ 1.0 3.410E+22 -3.517 42976.0 / PLOG/ 10.0 1.570E+32 -6.005 50425.0 / PLOG/ 100.0 3.120E+24 -3.514 48305.0 / PLOG/ 1000.0 1.590E+14 -0.404 43709.0 / C5H11-R2=C3H6-D1+C2H5-R1 4.074E+12 0.272 29140.3 PLOG/ 0.1 8.540E+25 -4.241 31303.0 / PLOG/ 1.0 2.340E+31 -5.581 35992.0 / PLOG/ 10.0 4.630E+28 -4.592 36186.0 / PLOG/ 100.0 3.770E+20 -2.108 32927.0 / PLOG/ 1000.0 3.560E+14 -0.301 30124.0 / C5H11-R2=C5H10-D1+H 2.239E+08 1.517 34750.2 PLOG/ 0.1 8.260E+10 -0.118 29715.0 / PLOG/ 1.0 6.920E+26 -4.456 39997.0 / PLOG/ 10.0 3.810E+29 -4.969 43662.0 / PLOG/ 100.0 4.220E+20 -2.160 40523.0 / PLOG/ 1000.0 5.050E+11 0.526 36461.0 / C5H11-R2=C5H10-D2+H 2.710E+09 1.193 34513.5 PLOG/ 0.1 2.797E+13 -0.833 30422.7 / PLOG/ 1.0 9.922E+27 -4.775 39987.0 / PLOG/ 10.0 8.504E+29 -5.063 43150.6 / PLOG/ 100.0 1.026E+21 -2.275 39953.2 / PLOG/ 1000.0 3.141E+12 0.287 36068.2 / C5H11-R3=C4H8-D1+CH3 2.951E+10 0.928 30048.5 PLOG/ 0.1 1.310E+16 -1.137 29671.0 / PLOG/ 1.0 1.850E+25 -3.643 35787.0 / PLOG/ 10.0 1.010E+24 -3.130 36363.0 / PLOG/ 100.0 1.980E+16 -0.793 33017.0 / PLOG/ 1000.0 2.100E+11 0.685 30583.0 / C5H11-R3=C5H10-D2+H 1.274E+09 1.330 34417.9 PLOG/ 0.1 5.119E+06 1.511 29138.7 / PLOG/ 1.0 4.068E+22 -2.949 38765.5 / PLOG/ 10.0 2.298E+25 -3.569 41777.2 / PLOG/ 100.0 8.104E+16 -0.983 38322.3 / PLOG/ 1000.0 1.214E+10 1.047 35008.7 / !------------------------------------------------------------------------------ ! class04 !------------------------------------------------------------------------------ C5H11-R1+O2=C5H10-D1+HO2 1.000E+12 0.00 2.060E+03 ! butyl radical to olefin reaction rate C5H11-R2+O2=C5H10-D1+HO2 2.000E+12 0.00 4.251E+03 ! C5H11-R2+O2=C5H10-D2+HO2 2.000E+12 0.00 4.251E+03 ! C5H11-R3+O2=C5H10-D2+HO2 2.000E+12 0.00 4.251E+03 ! C5H9-R1D4+O2=C5H8-D1D4+HO2 2.500E+12 0.00 4.251E+03 ! C5H9-R4D1+O2=C5H8-D1D3+HO2 2.500E+12 0.00 4.251E+03 ! C5H9-R4D1+O2=C5H8-D1D4+HO2 2.500E+12 0.00 4.251E+03 ! C5H9-R3D1+O2=C5H8-D1D3+HO2 1.000E+12 0.00 4.251E+03 ! C5H9-R1D3+O2=C5H8-D1D3+HO2 2.500E+12 0.00 4.251E+03 ! C5H9-R2D3+O2=C5H8-D1D3+HO2 1.000E+12 0.00 4.251E+03 ! !------------------------------------------------------------------------------ ! class05 !------------------------------------------------------------------------------ C5H9-R1D4=C5H9-R4D1 5.480E+08 1.62 3.876E+04 ! 3 Ring, pri to Sec C5H9-R1D4=C5H9-R3D1 1.390E+09 0.98 3.376E+04 ! 4 Ring, pri to Sec C5H9-R1D3=C5H9-R2D3 5.480E+08 1.62 3.876E+04 ! 3 Ring, pri to Sec !------------------------------------------------------------------------------ ! class06 (Class 2 from Olefin, rates from Ahmed + correction from HExene) !------------------------------------------------------------------------------ C5H10-D1+H=H2+C5H9-R1D4 1.689E+08 2.00 7.713E+03 !3*AHM07 primary C5H10-D1+H=H2+C5H9-R4D1 4.900E+07 2.00 5.007E+03 !2*AHM07 secondary C5H10-D1+H=H2+C5H9-R3D1 4.900E+07 2.00 3.007E+03 !2*AHM07 secondary -2000cal for Allyl correction C5H10-D2+H=H2+C5H9-R1D3 1.689E+08 2.00 7.713E+03 !3*AHM07 primary C5H10-D2+H=H2+C5H9-R2D3 4.900E+07 2.00 3.007E+03 !2*AHM07 secondary -2000cal for Allyl correction C5H10-D2+H=H2+C5H9-R3D1 1.689E+08 2.00 5.713E+03 !2*AHM07 primary -2000cal for Allyl correction !------------------------------------------------------------------------------- C5H10-D1+OH=H2O+C5H9-R1D4 5.250E+09 0.97 1.578E+03 !3*AHM07 primary C5H10-D1+OH=H2O+C5H9-R4D1 4.680E+07 1.61 -3.589E+01 !2*AHM07 C5H10-D1+OH=H2O+C5H9-R3D1 4.680E+07 1.61 -2.036E+03 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+OH=H2O+C5H9-R1D3 5.270E+09 0.97 1.586E+03 !3*AHM07 C5H10-D2+OH=H2O+C5H9-R2D3 4.680E+07 1.61 -2.036E+03 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+OH=H2O+C5H9-R3D1 5.270E+09 1.61 -4.140E+02 !2*AHM07 primary -2000cal correction for Allyl !------------------------------------------------------------------------------ C5H10-D1+O=OH+C5H9-R1D4 1.980E+06 2.40 5.512E+03 !3*AHM07 primary C5H10-D1+O=OH+C5H9-R4D1 2.360E+05 2.50 2.203E+03 !2*AHM07 secondary C5H10-D1+O=OH+C5H9-R3D1 2.360E+05 2.50 2.033E+02 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+O=OH+C5H9-R1D3 1.980E+06 2.40 5.512E+03 !3*AHM07 primary C5H10-D2+O=OH+C5H9-R2D3 2.360E+05 2.50 2.033E-01 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+O=OH+C5H9-R3D1 1.980E+06 2.50 3.512E+03 !2*AHM07 primary -2000cal correction for Allyl !------------------------------------------------------------------------------ C5H10-D1+CH3=CH4+C5H9-R1D4 8.130E+11 0.00 1.162E+04 !3*AHM07 primary C5H10-D1+CH3=CH4+C5H9-R4D1 4.000E+11 0.00 9.514E+03 !2*AHM07 secondary C5H10-D1+CH3=CH4+C5H9-R3D1 4.000E+11 0.00 7.514E+03 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+CH3=CH4+C5H9-R1D3 8.130E+11 0.00 1.162E+04 !3*AHM07 primary C5H10-D2+CH3=CH4+C5H9-R2D3 4.000E+11 0.00 7.514E+03 !2*AHM07 secondary -2000cal correction for Allyl C5H10-D2+CH3=CH4+C5H9-R3D1 8.130E+11 0.00 9.620E+03 !2*AHM07 primary -2000cal correction for Allyl !------------------------------------------------------------------------------- C5H10-D1+O2=C5H9-R1D4+HO2 1.251E+13 0.00 4.903E+04 !3*AHM07 primary C5H10-D1+O2=C5H9-R4D1+HO2 2.000E+13 0.00 4.768E+04 !2*AHM07 secondary C5H10-D1+O2=C5H9-R3D1+HO2 2.000E+13 0.00 4.568E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+O2=C5H9-R1D3+HO2 1.251E+13 0.00 4.903E+04 !3*AHM07 primary C5H10-D2+O2=C5H9-R2D3+HO2 2.000E+13 0.00 4.568E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+O2=C5H9-R3D1+HO2 1.251E+13 0.00 4.703E+04 !2*AHM07 primary-2000cal correction for Allyl !------------------------------------------------------------------------------ C5H10-D1+HO2=C5H9-R1D4+H2O2 8.040E+12 0.00 1.941E+04 !3*AHM07 primary C5H10-D1+HO2=C5H9-R4D1+H2O2 4.880E+12 0.00 1.703E+04 !2*AHM07 secondary C5H10-D1+HO2=C5H9-R3D1+H2O2 4.880E+12 0.00 1.503E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+HO2=C5H9-R1D3+H2O2 8.040E+12 0.00 1.941E+04 !3*AHM07 primary C5H10-D2+HO2=C5H9-R2D3+H2O2 4.880E+12 0.00 1.503E+04 !2*AHM07 primary-2000cal correction for Allyl C5H10-D2+HO2=C5H9-R3D1+H2O2 8.040E+12 0.00 1.741E+04 !2*AHM07 secondary-2000cal correction for Allyl !------------------------------------------------------------------------------ C5H10-D1+CH3O2=C5H9-R1D4+CH3O2H 6.060E+12 0.00 2.046E+04 !3*AHM07 primary C5H10-D1+CH3O2=C5H9-R4D1+CH3O2H 4.040E+12 0.00 1.773E+04 !2*AHM07 secondary C5H10-D1+CH3O2=C5H9-R3D1+CH3O2H 4.040E+12 0.00 1.573E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+CH3O2=C5H9-R1D3+CH3O2H 6.060E+12 0.00 2.046E+04 !3*AHM07 primary C5H10-D2+CH3O2=C5H9-R2D3+CH3O2H 4.040E+12 0.00 1.573E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+CH3O2=C5H9-R3D1+CH3O2H 6.060E+12 0.00 1.846E+04 !2*AHM07 primary-2000cal correction for Allyl !---------------------------------------------------------------------------- C5H10-D1+CH3O=C5H9-R1D4+CH3OH 1.581E+11 0.00 7.005E+03 !3*AHM07 primary C5H10-D1+CH3O=C5H9-R4D1+CH3OH 1.096E+11 0.00 5.007E+03 !2*AHM07 secondary C5H10-D1+CH3O=C5H9-R3D1+CH3OH 1.096E+11 0.00 3.007E+03 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+CH3O=C5H9-R1D3+CH3OH 1.581E+11 0.00 7.005E+03 !3*AHM07 primary C5H10-D2+CH3O=C5H9-R2D3+CH3OH 1.096E+11 0.00 3.007E+03 !2*AHM07 secondary-2000cal correction for Allyl C5H10-D2+CH3O=C5H9-R3D1+CH3OH 1.581E+11 0.00 5.005E+03 !2*AHM07 primary-2000cal correction for Allyl !------------------------------------------------------------------------------ ! class07 !------------------------------------------------------------------------------ O+C5H10-D1=C3H7-R1+C2H3O-R1Al2 2.000E+10 0.00 -1.052E+03 !AHM07 O+C5H10-D2=C2H4-D1+C3H6O-Al1 2.000E+10 0.00 -1.052E+03 !AHM07 OH+C5H10-D1=C4H9-R1+CH2O 2.000E+10 0.00 -4.003E+03 !AHM07 OH+C5H10-D2=C3H7-R1+C2H4O-Al1 2.000E+10 0.00 -4.003E+03 !AHM07 O+C5H10-D1=>C2H3O-R1K1+C3H7-R1 2.000E+10 0.00 -1.050E+03 !AHM07 O+C5H10-D2=>C2H4O-Al1+C3H6-D1 2.000E+10 0.00 -1.050E+03 !AHM07 OH+C5H10-D2=>C3H6O-Al1+C2H5-R1 2.000E+10 0.00 -4.000E+03 !AHM07 !------------------------------------------------------------------------------ ! class08 (class 3 using Ranzi rules) !------------------------------------------------------------------------------ C5H9-R1D4=C2H4-D1+C3H5-R1D2 3.162E+13 0.00 3.500E+04 !allyl C5H9-R4D1=C2H3-R1D1+C3H6-D1 1.000E+14 0.00 3.100E+04 !sec-prim C5H9-R3D1=C4H6-D1D3+CH3 1.000E+13 0.00 3.750E+04 !all-ch3 C5H9-R1D3=C2H4-D1+C3H5-R1D2 1.000E+14 0.00 3.000E+04 !sec C5H9-R1D3=C4H6-D1D3+CH3 1.000E+14 0.00 3.250E+04 !pri C5H9-R2D3=C4H6-D1D3+CH3 1.000E+13 0.00 3.750E+04 !sec !Reaction will be written as additon of H-atom to double bond H+C5H8-D1D4=C5H9-R1D4 3.160E+10 0.00 1.500E+03 ! Mehl 2008 H+C5H8-D1D4=C5H9-R4D1 3.160E+10 0.00 1.500E+03 ! Mehl 2008 H+C5H8-D1D3=C5H9-R4D1 3.160E+10 0.00 1.500E+03 ! Mehl 2008 H+C5H8-D1D3=C5H9-R3D1 3.160E+10 0.00 1.500E+03 ! Mehl 2008 H+C5H8-D1D3=C5H9-R1D3 3.160E+10 0.00 1.500E+03 ! Mehl 2008 H+C5H8-D1D3=C5H9-R2D3 3.160E+10 0.00 1.500E+03 ! Mehl 2008 !------------------------------------------------------------------------------ ! class09 (class 1 using Ranzi..Mehl 2008 coeff) !------------------------------------------------------------------------------ C5H10-D1=C2H3-R1D1+C3H7-R1 5.000E+16 0.00 8.200E+04 !Csec-Call C5H10-D1=C3H5-R1D2+C2H5-R1 1.000E+16 0.00 7.100E+04 !Csec-Call C5H10-D1=C3H6-D1+C2H4-D1 3.160E+12 0.00 5.740E+04 !TSANG1987 C5H10-D1=C4H7-R1D3+CH3 2.580E+16 0.00 8.450E+04 !ch3-Csec/2 C5H10-D2=C4H7-R3D1+CH3 5.080E+16 0.00 8.450E+04!ch3-Csec C5H10-D2=C3H6-D1+C2H4-D1 1.000E+16 0.00 7.100E+04 !Csec-Call C5H10-D1=H+C5H9-R3D1 1.995E+15 0.00 8.200E+04 !Csec-Call C5H10-D1=H+C5H9-R4D1 2.500E+27 -3.80 9.710E+04 !Cpri-H C5H10-D1=H+C5H9-R1D4 2.500E+27 -3.80 9.710E+04 !Cpri-H C5H10-D2=H+C5H9-R1D3 2.500E+27 -3.80 9.710E+04 !Cpri-H C5H10-D2=H+C5H9-R2D3 1.995E+15 0.00 8.200E+04 !Csec-Call C5H10-D2=H+C5H9-R3D1 1.995E+15 0.00 8.400E+04 !Csec-Call !------------------------------------------------------------------------------ ! C5H8-D1D3 & C5H8-D1D4 !------------------------------------------------------------------------------ C5H8-D1D3=H+C5H7-R1D2D4 1.995E+15 0.00 8.400E+04 !Ranzi'08 H+C5H8-D1D3=H2+C5H7-R1D2D4 8.445E+07 2.00 5.713E+03 !3*AHM07 primary -2000cal for Allyl correction OH+C5H8-D1D3=H2O+C5H7-R1D2D4 5.250E+09 0.97 -4.220E+02 !3*AHM07 primary -2000cal correction for Allyl O+C5H8-D1D3=OH+C5H7-R1D2D4 1.980E+06 2.40 3.512E+03 !3*AHM07 primary -2000cal correction for Allyl CH3+C5H8-D1D3=CH4+C5H7-R1D2D4 8.130E+11 0.00 9.620E+03 !3*AHM07 primary -2000cal correction for Allyl HO2+C5H8-D1D3=H2O2+C5H7-R1D2D4 8.040E+12 0.00 1.741E+04 !3*AHM07 primary -2000cal correction for Allyl CH3O+C5H8-D1D3=CH3OH+C5H7-R1D2D4 1.581E+11 0.00 5.005E+03 !3*AHM07 primary -2000cal correction for Allyl O2+C5H8-D1D3=HO2+C5H7-R1D2D4 1.251E+13 0.00 4.703E+04 !3*AHM07 primary -2000cal correction for Allyl C5H8-D1D3=C4H5-R1D1D3+CH3 1.000E+28 -3.80 9.100E+04 ! Ahmed et al. PCCP 2009 class 1 C5H8-D1D4=C3H5-R1D2+C2H3-R1D1 1.000E+28 -3.80 9.100E+04 ! Ahmed et al. PCCP 2009 class 1 H+C5H8-D1D3=C3H5-R1D2+C2H4-D1 3.335E+08 1.5 2.000E+03 ! Marinov 1998 C5H8-D1D4+H=C3H6-D1+C2H3-R1D1 2.271E+13 0.0 1.896E+03 ! alatorre C5H8-D1D3+H=C4H6-D1D3+CH3 2.271E+13 0.0 1.896E+03 ! alatorre C2H3-R1D1+C3H6-D1=C5H8-D1D3+H 7.230E+11 0.0 6.439E+03 ! Tsang 1991 C5H8-D1D3=>CyC5H6-D1D3+H+H 1.000E+15 0.0 8.00E+04 ! Ranzi 2015 !C5H8-D1D4=>CyC5H6-D1D3+H+H 1.000E+16 0.0 8.00E+04 ! Ranzi 2015 C2H3-R1D1+C5H8-D1D3=CyC5H6-D1D3+C2H5-R1 1.000E+12 0.0 3.000E+03 ! Ranzi 2015 C4H7-R3D1+C4H8-D1Me2=C3H7-R2+C5H8-D1D3 3.000E+12 0.0 6.000E+03 ! Ranzi 2015 C5H8-D1D4=H+C5H7-R1D2D4 1.995E+15 0.00 8.200E+04 !Ranzi'08 H+C5H8-D1D4=H2+C5H7-R1D2D4 2.450E+07 2.00 3.007E+03 !2*AHM07 secondary -2000cal for Allyl correction OH+C5H8-D1D4=H2O+C5H7-R1D2D4 4.680E+07 1.61 -2.036E+03 !2*AHM07 secondary -2000cal correction for Allyl O+C5H8-D1D4=OH+C5H7-R1D2D4 2.360E+05 2.50 2.033E-01 !2*AHM07 secondary -2000cal correction for Allyl CH3+C5H8-D1D4=CH4+C5H7-R1D2D4 4.000E+11 0.00 7.514E+03 !2*AHM07 secondary -2000cal correction for Allyl O2+C5H8-D1D4=HO2+C5H7-R1D2D4 2.000E+13 0.00 4.568E+04 !2*AHM07 secondary-2000cal correction for Allyl HO2+C5H8-D1D4=H2O2+C5H7-R1D2D4 4.880E+12 0.00 1.503E+04 !2*AHM07 secondary-2000cal correction for Allyl CH3O+C5H8-D1D4=CH3OH+C5H7-R1D2D4 1.096E+11 0.00 3.007E+03 !2*AHM07 secondary-2000cal correction for Allyl CH3O2+C5H8-D1D4=CH3O2H+C5H7-R1D2D4 4.040E+12 0.00 1.573E+04 !2*AHM07 secondary-2000cal correction for Allyl C5H7-R1D2D4=CyC5H6-D1D3+H 1.000E+08 2.00 2.250E+04 ! C2H3-R1D1+C3H4-D1D2=C5H7-R1D2D4 2.000E+11 0.00 2.007E+03 !1984WEI/BEN !------------------------------------------------------------------------------------- ! PAH formation - formation of CyC5H6-D1D3 !------------------------------------------------------------------------------------- ! Additional formation pathways of Cyclopendiene C2H2+C3H5-R1D2=CyC5H6-D1D3+H 1.200E+15 0.00 2.480E+04 ! 1991TSA221-273 ! This is the upper limit ! C2H2+C3H5-R1D2=CyC5H6-D1D3+H 6.000E+14 0.00 2.480E+04 ! 1991TSA221-273 ! This is the upper limit C3H4-T1+C3H5-R1D2=CH3+CyC5H6-D1D3 2.510E+13 0.00 2.380E+04 ! 1981NOH/SAK122 CH3CCH + CH2CH=CH2 -> Other Products + Cyclopentadiene T=723-783 C3H4-D1D2+C3H5-R1D2=CH3+CyC5H6-D1D3 2.510E+13 0.00 2.380E+04 ! 1981NOH/SAK122 CH3CCH + CH2CH=CH2 -> Other Products + Cyclopentadiene T=723-783 C3H5-R1D2+C2H3-R1D1=>H+H+CyC5H6-D1D3 1.590E+65 -14.00 6.127E+04 ! Marinov 1995 CyC5H6-D1D3=C2H2+C3H4-D1D2 3.800E+17 0.00 1.040E+05 ! Bacskay 2001 Phys. Chem Chem Phys. 2001, 3, 2467 CyC5H6-D1D3+O=C4H4-D1T3+CH2O 8.510E+12 0.00 0.000E+00 ! Lindsetd 1995 !!------------------------------------------------------------------------------------ ! PAH formation - HACA - Thesis Fabian Mau?? ! If other references stated the rates were updated !------------------------------------------------------------------------------------ A1-+C4H2-T1T3=A2-X 1.000E+13 0.00 0.000E+00 C2H2+A1C2H-O=A1C2HAC 1.000E+13 0.00 0.000E+00 Rev / 7.928E+19 -1.60 4.331E+04 / A1C2HAC=A2-X 1.000E+10 0.00 0.000E+00 Rev / 2.090E+14 -0.33 4.825E+04 / O2+A1C2HAC=>2HCO+A1C2H-O 1.000E+13 0.00 0.000E+00 H+A2-X=A2 8.580E+13 0.17 0.000E+00 ! 2005HAR/GEO4646-4656 H+A2=H2+A2-X 1.450E+08 1.884 9.830E+03 ! A. Raj et al. Combustion and Flame 159 Rev / 4.900E+04 2.467 2.926E+03 / OH+A2=H2O+A2-X 2.100E+13 0.00 1.910E+01 Rev / 1.599E+10 0.63 4.095E+03 / C2H-R1T1+A2=C2H2+A2-X 2.000E+13 0.00 0.000E+00 Rev / 1.274E+13 -0.16 1.826E+04 / CH3+A2=CH4+A2-X 3.990E-01 3.93 1.177E+04 ! A. Raj et al. Combustion and Flame 159 Rev / 4.480E-02 4.25 4.277E+03 / OH+A2=>HCO+CH2-3+A1C2H 1.000E+13 0.00 0.000E+00 O2+A2-X=>HCO+A1C2H+CO 1.000E+13 0.00 0.000E+00 C2H2+A2-X=H+A2R5 1.000E+13 0.00 0.000E+00 Rev / 2.943E+20 -1.26 3.956E+04 / H+A2R5-=A2R5 1.000E+13 0.00 0.000E+00 Rev / 1.114E+18 -0.90 1.161E+05 / H+A2R5=H2+A2R5- 1.000E+14 0.00 0.000E+00 Rev / 2.379E+09 0.95 -1.187E+04 / OH+A2R5=H2O+A2R5- 2.100E+13 0.00 1.910E+01 Rev / 3.198E+10 0.63 4.094E+03 / C2H-R1T1+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-R1T1+A2R5C2H=C4H2-T1T3+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-R1T1+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-R1T1+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 !--------------------------------------------------------------------------------------- !Penanthrene path !--------------------------------------------------------------------------------------- A1R5-+CyC5H5-R1D2D4=>A3+H+H 2.000E+13 0.00 4.000E+03 ! analogy to A2 formation Marinov 1998 A2CH2+C3H3-R1T2=A3+H2 1.640e+44 -9.200 15152.96 !Blanquard 2009 A2-X+C4H4-D1T3=A3+H 1.260e+04 2.610 1434.03 !Blanquard 2009 A3-=A2R5-+C2H2 1.300e+11 1.080 70399.14 !Blanquard 2009 !--------------------------------------------------------------------------------------- !Pyrene path !--------------------------------------------------------------------------------------- A2+C6H-R1T1T3T5=A4- 7.000E+37 -8.02 8.200E+03 A2-X+C6H2-T1T3T5=A4- 7.000E+37 -8.02 8.200E+03 A2R5-+C4H2-T1T3=A4- 7.000E+37 -8.02 8.200E+03 A2R5-+C4H3-R1D1T3=A4 7.000E+37 -8.02 8.200E+03 A3-+C2H2=A4+H 1.280e+06 2.050 1931.17 !blanquard 2009 !--------------------------------------------------------------------------------------- ! PAH formation from 1 Ring species !--------------------------------------------------------------------------------------- A1 + A1- = P2 + H 1.000E+13 0.00 0.000E+00 ! Formation of Biphenyl A1R5+CH3=>A2+H2+H 2.000E+13 0.00 4.000E+03 ! analogy to A2 formation Marinov 1998 !A1R5+CH3=>A2+H2+H 1.000E+13 0.00 4.000E+03 ! analogy to A2 formation Marinov 1998 A1CH2+C3H3-R1T2=>A2+H+H 1.500E+75 -17.90 3.960E+04 ! A. Raj et al. Combustion and Flame 159 A1CH3+C3H2-2R1T2=>A2+H+H 1.500E+75 -17.90 3.960E+04 ! A. Raj et al. Combustion and Flame 159 A2+A1-=A2-X+A1 4.320E+09 0.00 3.200E+03 ! Fahr 1988 ! A2+H=A2-X+H2 2.650e+08 1.870 17096.08 !Blanquard 2009 ! A2+OH=A2-X+H2O 9.630e+02 3.020 4373.80 !Blanquard 2009 A1-+C4H6-D1D3=>A2+2H+H 5.600E+13 0.00 1.011E+04 ! Kaiser 2014 CyC5H5-R1D2D4+CyC5H5-R1D2D4=>A2+H+H 2.000E+13 0.00 4.000E+03 ! Marinov 1998 CyC5H5-R1D2D4+CyC5H6-D1D3=>A2+H2+H 3.000E+12 0.00 2.300E+04 ! Ranzi 2015 CyC5H5-R1D2D4+CyC5H6-D1D3=>A1+C4H5-R1D1D3 1.200E+13 0.00 2.550E+04 ! Ranzi 2015 CyC5H5-R1D2D4+A1=>A2+CH3 3.000E+12 0.00 2.300E+04 ! Ranzi 2015 A1-+C4H4-D1T3=A2+H 5.600E+13 0.00 1.011E+04 ! Linsted Faraday Discuss. 2001. 409-432 A1-+C4H3-R1D1T3=A2 1.000E+13 0.00 0.000E+00 ! Linsted Faraday Discuss. 2001. 409-432 CyC5H5-R1D2D4+CyC5H6-D1D3=>A1R5+CH3 7.860E-01 3.07 5.728E+03 ! Kislov 2008 taken from Narayanmaswamy 2008 CyC5H5-R1D2D4+C4H4-D1T3=>A1R5+H 5.000E+12 0.00 0.000E+04 !same as a1 A1CH2+C2H2=A1R5+H 3.200E+11 0.00 7.000E+03 ! Marinov 1996 A1C2H+CH3=A1R5+H 5.000E+13 0.00 0.000E+00 ! In analogy to Marinov 1996: c6h4c2h3+ch3=indene+h+h A1-+C3H3-R1T2=A1R5 1.000E+13 0.00 0.000E+00 A1-+C3H4-D1D2=A1R5+H 1.000E+10 0.00 0.000E+00 ! Linsted Faraday Discuss. 2001. 409-432 with the assumption that i-C9H9 > C8H9 is much faster C4H6-D1D3+A1-=A1R5+CH3 1.580E+13 -1.35 5.167E+03 ! S.Fascella 2004 Table 5 first block C4H5-R1D1D3+A1=A1R5+CH3 3.160E+07 0.63 4.460E+04 ! S.Fascella 2004 Table 9 first block A1R5-+H(+M)=A1R5(+M) 2.000E+14 0.00 0.000E+00 ! REF:CyC5H5-R1D2D4+H=C5H6 92-EMD-BRE / High pressure rate Marinov 1996 LOW / 4.400E+81 -18.28 1.299E+04 / TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ ! ----- Indene formation via the Cycloheptatrienyl route CyC5H5-R1D2D4+C2H2=>C7H7-D1D4D6 7.570E+07 1.50 3.440E+04 ! Savee 2015 C7H7-D1D4D6+C2H2=>A1R5+H 7.570E+07 1.50 3.440E+04 ! Savee 2015 ! -------- A1R5+H=A1R5-+H2 2.800E+13 0.00 2.258E+03 ! 2009 Blanquart et al. A1R5+CH3=A1R5-+CH4 1.800E-01 4.00 4.565E+02 ! 2009 Blanquart et al. A1R5+O=A1R5-+OH 4.770E+04 2.70 2.105E+03 ! 2009 Blanquart et al. A1R5+OH=A1R5-+H2O 3.080E+06 1.60 -3.590E+01 ! 2009 Blanquart et al. A1R5-+C3H3-R1T2=A2R5+H2 4.100E+43 -9.20 1.515E+04 ! 2009 Blanquart A1R5-+C3H2-2R1T2=A2R5+H 1.000E+12 0.00 0.000E+00 ! Est. A2R5- +H (+M) = A2R5 (+M) 1.000E+14 0.00 0.000E+00 ! HACA LOW/ 6.6E+75 -16.30 7000. / TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ !------------------------------------------------------------------------------------------------------- ! alpha-methylnaphthalene mechanism !------------------------------------------------------------------------------------------------------- ! Initiation reactions !------------------------------------------------------------------------------------------------------- A2CH3+O2=>A2CH2+HO2 1.320E+13 0.00 3.700E+04 ! Ingham94 A2CH3=A2-X+CH3 1.500E+13 0.00 7.260E+04 !same as toluene A2CH3=A2CH2+H 3.610E+15 -0.51 8.840E+04 ! A2+CH2-3=A2CH3 2.200E+13 0.00 4.730E+03 !slv ! A2+CH2-1=A2CH3 4.000E+13 0.00 4.730E+03 !slv A2+CH2-3=A2CH3 1.200E+13 0.00 6.381E+03 !Krauss1993 A2+CH2-1=A2CH3 2.500E+13 0.00 6.955E+03 !Krauss1993 !------------------------------------------------------------------------------------------------------- ! H atom abstraction reactions !------------------------------------------------------------------------------------------------------- A2CH3+H=A2CH2+H2 3.980E+02 3.40 3.120E+03 ! Marinov96 A2CH3+OH=A2CH2+H2O 1.270E+13 0.00 2.583E+03 ! Marinov96 A2CH3+O=A2CH2+OH 5.000E+08 1.50 8.000E+03 ! Marinov96 A2CH3+CH3=A2CH2+CH4 1.580E+12 0.00 1.110E+04 ! Mati2007 A2CH3+HO2=A2CH2+H2O2 4.000E+11 0.00 1.408E+04 ! Mati2007 A2CH3+C4H5-R1D1D3=A2CH2+C4H6-D1D3 1.600E+12 0.00 1.510E+04 ! Bounaceur05 A2CH3+H=A2CH3-p+H2 6.000E+08 1.00 1.680E+04 ! Bounaceur05 A2CH3+OH=A2CH3-p+H2O 8.130E+07 1.42 1.450E+03 ! Bounaceur05 A2CH3+O=A2CH3-p+OH 2.000E+13 0.00 1.470E+04 ! Bounaceur05 A2CH3+CH3=A2CH3-p+CH4 2.000E+12 0.00 1.500E+04 ! Bounaceur05 A2CH3+HO2=A2CH3-p+H2O2 4.000E+11 0.00 2.890E+04 ! Bounaceur05 !-------------------------------------------------------------------------------------------------------- ! Radical addition reactions !-------------------------------------------------------------------------------------------------------- A2CH3+H=A2+CH3 1.200E+13 0.00 5.148E+03 ! Emdee92 A2CH3+O=OA2CH3+H 1.630E+13 0.00 3.418E+03 ! Emdee92 A2CH3+A2-X=A2+A2CH2 2.100E+12 0.00 4.400E+03 ! Fahr98 A2CH3+A2CH3-p=A2CH2+A2CH3 7.900E+13 0.00 1.200E+04 ! Bounaceur05 !-------------------------------------------------------------------------------------------------------- ! Reactions of phenylbenzyl radicals (A2CH2) !-------------------------------------------------------------------------------------------------------- A2CH2+HO2=>A2CHO+OH+H 3.800E+12 0.00 0.000E+00 ! Hippler91 A2CH2+HO2=>A2-X+CH2O+OH 1.200E+12 0.00 0.000E+00 ! Hippler91 A2CH2+O=A2CHO+H 2.500E+14 0.00 0.000E+00 ! Emdee92 A2CH2+O=CH2O+A2-X 8.000E+13 0.00 0.000E+00 ! Emdee92 !---------------------------------------------------------------------------------------------------------- ! Reactions of methylnaphtyl radicals (A2CH3-p) and derived radcial !---------------------------------------------------------------------------------------------------------- A2CH3-p+H=A2CH3 1.000E+14 0.00 0.000E+00 ! Bounaceur05 A2CH3-p+H=A2CH2+H 1.000E+13 0.00 0.000E+00 ! Bounaceur05 A2CH3-p+O=OA2CH3 1.000E+14 0.00 0.000E+00 ! Bounaceur05 A2CH3-p+HO2=OA2CH3+OH 5.000E+12 0.00 0.000E+00 ! Bounaceur05 A2CH3-p+O2=OA2CH3+O 2.600E+13 0.00 6.100E+03 ! Bounaceur05 OA2CH3=>N-A1C2H2+C2H2+CO 5.400E+11 0.00 4.390E+04 ! Frank94 PLOG/1 1.824E+11 0.00 4.390E+04/ PLOG/10 5.400E+11 0.00 4.390E+04/ ! Frank94 OA2CH3=>C4H2-T1T3+3C2H2+H+CO 2.000E+11 0.00 4.390E+04 ! Bounaceur05 PLOG/1 0.676E+11 0.00 4.390E+04/ ! Emdee92 PLOG/10 2.000E+11 0.00 4.390E+04/ ! Frank94 !--------------------------------------------------------------------------------------------------------------- ! Reactions of naphtyl and derived radicals !--------------------------------------------------------------------------------------------------------------- A2-X+O2=OA2+O 2.600E+13 0.00 6.100E+03 ! Bounaceur05 A2-X+HO2=OA2+OH 5.000E+13 0.00 9.990E+02 ! Bittker91 A2-X+O=OA2 1.000E+14 0.00 0.000E+00 ! Battin-Leclerc06 OA2=CO+A1R5- 7.400E+11 0.00 4.385E+04 ! Mati07 PLOG/1 2.500E+11 0.00 43900/ ! Emdee92 PLOG/10 7.400E+11 0.00 43900/ ! Mati07 OA2+H=A1R5+CO 8.000E+12 0.00 0.000E+00 ! Emdee92 !---------------------------------------------------------------------------------------------------------- ! Reactions of 1-naphthaldehyde (A2CHO) and derived radicals !---------------------------------------------------------------------------------------------------------- A2CHO=A2CO+H 3.980E+15 0.00 8.370E+04 ! Emdee92 A2CHO+O2=A2CO+HO2 1.020E+13 0.00 3.895E+04 ! Emdee92 A2CHO+O=A2CO+OH 9.040E+12 0.00 3.080E+03 ! Emdee92 A2CHO+H=A2CO+H2 5.000E+13 0.00 4.928E+03 ! Emdee92 A2CHO+H=A2+HCO 1.200E+13 0.00 5.148E+03 ! Emdee92 A2CHO+OH=A2CO+H2O 1.710E+09 0.00 -4.470E+02 ! Emdee92 A2CHO+CH3=A2CO+CH4 2.770E-03 2.81 5.773E+03 ! Emdee92 A2CHO+A2-X=A2CO+A2 7.010E+11 0.00 4.400E+03 ! Emdee92 A2CHO+HO2=A2CO+H2O2 3.010E+12 0.00 1.307E+04 ! Mati07 A2CO=A2-X+CO 3.980E+14 0.00 2.940E+04 ! Emdee92 !---------------------------------------------------------------------------------------------------------------- ! Sub-mechanism for naphthalene (A2) !---------------------------------------------------------------------------------------------------------------- A2+O2=A2-X+HO2 6.30E+13 0.00 6.000E+04 ! Mati07 A2+O=A2-X+OH 2.00E+13 0.00 1.470E+04 ! Mati07 A2+O=OA2+H 2.23E+13 0.00 4.530E+03 ! Pitsch96 !!----------------------------------------------------------------------------- !REACTIONS OF C6H-R1T1T3T5 AND C6H2-T1T3T5 !----------------------------------------------------------------------------- H+C6H-R1T1T3T5(+M)=C6H2-T1T3T5(+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-T1T3T5+H=C6H3-R1T1D3-D5 4.300E+45 -10.15 13250.0 !FRE97 PLOG/2.66E-2 4.30E+45 -10.15 13250.0/ PLOG/1.20E-1 2.60E+46 -10.15 15500.0/ PLOG/1.00E0 1.10E+30 -4.92 10800.0/ O+C6H-R1T1T3T5=C2O-E12T1+C4H-R1T1T3 5.000E+13 0.00 0.000E+00 !FRE97 C6H-R1T1T3T5+H2=H+C6H2-T1T3T5 4.900E+05 2.50 5.600E+02 !FRE97 O+C6H2-T1T3T5=C5H2-R1R3D1-D2T4+CO 2.700E+13 0.00 1.720E+03 !FRE97 OH+C6H2-T1T3T5=>C2H-R1T1+C2O-E12T1+C2H2 6.600E+12 0.00 -4.100E+02 !FRE97 OH+C6H2-T1T3T5=C6H-R1T1T3T5+H2O 3.370E+07 2.00 1.400E+04 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H3-R1T1D3-D5 AND C6H4 !----------------------------------------------------------------------------- C6H3-R1T1D3-D5 + H = C4H2-T1T3 + 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-R1T1D3-D5 + H = C6H4-D3T1T5 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-R1T1D3-D5=C6H2-T1T3T5+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H3-R1T1D3-D5=C6H2-T1T3T5+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C6H3-R1T1D3-D5+O2=>HCCO+C3H2-2R1T2+CO 5.000E+11 0.00 0.000E+00 !FRE97 C6H4-D3T1T5 + H = C6H5-R1T2T4 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-D3T1T5 + 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-D3T1T5 + H = CYC6H4-D1D3T5 + 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-D3T1T5=C6H3-R1T1D3-D5+H2 6.650E+06 2.53 9.240E+03 !FRE97 OH+C6H4-D3T1T5=C6H3-R1T1D3-D5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 CYC6H4-D1D3T5 + H = A1- 2.30E+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 !----------------------------------------------------------------------------- C6H5-R1T2T4 = A1- 3.7E+63 -16.49 36100.0 !FRE97 PLOG/1.33E-2 3.7E+63 -16.49 36100.0/ PLOG/2.66E-2 1.3E+62 -15.94 35800.0/ PLOG/1.20E-1 1.3E+59 -14.78 35600.0/ PLOG/1.00E0 5.1E+54 -13.11 35700.0/ PLOG/1.00E1 3.5E+46 -10.44 33600.0/ C6H5-R1T2T4 = CYC6H4-D1D3T5 + H 1.6E+65 -16.00 58400.0 !FRE97 PLOG/1.33E-2 1.6E+65 -16.00 58400.0/ PLOG/2.66E-2 2.7E+65 -15.93 59700.0/ PLOG/1.20E-1 1.5E+64 -15.32 61500.0/ PLOG/1.00E0 1.3E+59 -13.56 62000.0/ PLOG/1.00E1 1.1E+50 -10.69 60900.0/ C6H5-R1T2T4 + H = C6H5-R3T1T5 + H 2.40E+11 0.79 2410.0 !FRE97 PLOG/2.66E-2 2.40E+11 0.79 2410.0/ PLOG/1.20E-1 9.20E+11 0.63 2990.0/ PLOG/1.00E0 2.50E+20 -1.67 10800.0/ C6H5-R1T2T4 + H = C4H4-D1T3 + C2H2 1.60E+19 -1.60 2220.0 !FRE97 PLOG/2.66E-2 1.60E+19 -1.60 2220.0/ PLOG/1.20E-1 1.30E+20 -1.85 2960.0/ PLOG/1.00E0 6.30E+25 -3.34 10014.0/ C6H5-R3T1T5 + H = C4H4-D1T3 + C2H2 2.40E+19 -1.60 2800.0 !FRE97 PLOG/2.66E-2 2.40E+19 -1.60 2800.0/ PLOG/1.20E-1 3.70E+22 -2.50 5140.0/ PLOG/1.00E0 2.80E+23 -2.55 10780.0/ C6H5-R1T2T4 + H = C6H6-D1D3T5 1.10E+42 -9.65 7000.0 !FRE97 PLOG/2.66E-2 1.10E+42 -9.65 7000.0/ PLOG/1.20E-1 1.10E+42 -9.65 7000.0/ PLOG/1.00E0 2.00E+47 -10.26 13070.0/ C6H5-R3T1T5 + H = C6H6-D1D3T5 4.20E+44 -10.27 7890.0 !FRE97 PLOG/2.66E-2 4.20E+44 -10.27 7890./ PLOG/1.20E-1 5.30E+46 -10.68 9270.0/ PLOG/1.00E0 3.40E+43 -9.01 12120.0/ H+C6H5-R1T2T4=C6H4-D3T1T5+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+C6H5-R3T1T5=C6H4-D3T1T5+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H5-R1T2T4=C6H4-D3T1T5+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+C6H5-R3T1T5=C6H4-D3T1T5+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C6H5-R1T2T4+O2=>HCO+C4H4-D1T3+CO 4.160E+10 0.00 2.500E+03 !FRE97 C6H5-R3T1T5+O2=>C2H-R1T1+C2H2O-K1D1+C2H2O-K1D1 7.860E+16 -1.80 0.000E+00 !FRE97 C6H6-D1D3T5 + H = C6H7-R1D1D3D5 1.50E+16 -1.69 1600.0 !FRE97 PLOG/1.00E0 1.50E+16 -1.69 1600.0/ PLOG/1.00E1 2.20E+18 -2.01 3200.0/ C6H6-D1D3T5 + H = C-C6H7-R1D1D3D5 4.70E+27 -6.11 3800.0 !FRE97 PLOG/1.00E0 4.70E+27 -6.11 3800.0/ PLOG/1.00E1 5.01E+28 -6.10 4800.0/ C6H6-D1D3T5 + H = A1 + H 8.70E+16 -1.34 3500.0 !FRE97 PLOG/1.33E-2 8.70E+16 -1.34 3500.0/ PLOG/2.66E-2 8.70E+16 -1.34 3500.0/ PLOG/1.20E-1 8.70E+16 -1.34 3500.0/ PLOG/1.00E0 2.00E+18 -1.73 4500.0/ PLOG/1.00E1 3.70E+20 -2.35 6800.0/ H+C6H6-D1D3T5=C6H5-R1T2T4+H2 6.650E+05 2.53 1.224E+04 !FRE97 H+C6H6-D1D3T5=C6H5-R3T1T5+H2 3.330E+05 2.53 9.240E+03 !FRE97 OH+C6H6-D1D3T5=C6H5-R1T2T4+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H6-D1D3T5=C6H5-R3T1T5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF C6H7 AND C6H8-D1T5 !----------------------------------------------------------------------------- C6H7-R1D1D3D5 = C-C6H7-R1D1D3D5 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/ C6H7-R1D1D3D5 = 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/ C6H7-R1D1D3D5 + H = C6H7-R3D1D3D5 + 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/ C6H7-R3D1D3D5 + H = C6H8-D1T5 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/ C6H7-R1D1D3D5 + H = C6H8-D1T5 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+C6H7-R1D1D3D5=C6H6-D1D3T5+H2 1.500E+13 0.00 0.000E+00 !FRE97 H+C6H7-R3D1D3D5=C6H6-D1D3T5+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H7-R1D1D3D5=C6H6-D1D3T5+H2O 2.500E+12 0.00 0.000E+00 !FRE97 OH+C6H7-R3D1D3D5=C6H6-D1D3T5+H2O 5.000E+12 0.00 0.000E+00 !FRE97 C6H7-R1D1D3D5+O2=>HCO+C4H6-D1D3+CO 4.160E+10 0.00 2.500E+03 !FRE97 C6H7-R3D1D3D5+O2=>C2H2O-K1D1+C2H2O-K1D1+C2H3-R1D1 7.860E+16 -1.80 0.000E+00 !FRE97 H+C6H8-D1T5=C6H7-R1D1D3D5+H2 1.330E+06 2.53 1.224E+04 !FRE97 H+C6H8-D1T5=C6H7-R3D1D3D5+H2 6.650E+05 2.53 9.240E+03 !FRE97 OH+C6H8-D1T5=C6H7-R1D1D3D5+H2O 6.200E+06 2.00 3.430E+03 !FRE97 OH+C6H8-D1T5=C6H7-R3D1D3D5+H2O 3.100E+06 2.00 4.300E+02 !FRE97 H+C6H9-R2D1D5=C6H8-D1T5+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-R2D1D5=C6H8-D1T5+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H9-R1D1D5=C6H8-D1T5+H2 3.000E+13 0.00 0.000E+00 !FRE97 OH+C6H9-R1D1D5=C6H8-D1T5+H2O 5.000E+12 0.00 0.000E+00 !FRE97 H+C6H10-D1D5=C6H9-R2D1D5+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10-D1D5=C6H9-R2D1D5+H2O 1.200E+07 2.00 3.430E+03 !FRE97 H+C6H10-D1D5=C6H9-R1D1D5+H2 2.600E+06 2.53 1.224E+04 !FRE97 OH+C6H10-D1D5=C6H9-R1D1D5+H2O 1.200E+07 2.00 3.430E+03 !FRE97 !----------------------------------------------------------------------------- !REACTIONS OF BENZENE AND PHENYL !----------------------------------------------------------------------------- A1+H=C-C6H7-R1D1D3D5 3.20E+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/ A1-+H2=A1+H 5.707E+04 2.43 6.273E+04 ! K??hler 2015: Seed Mechanism: Modified USCII OH+A1=A1-+H2O 1.600E+08 1.42 1.450E+03 !FRE97 A1-+HO2=A1+O2 1.000E+12 0.00 0.000E+00 ! K??hler 2015 :Seed Mechanism: Modified USCII A1-+CH4=A1+CH3 3.890E-03 4.57 5.256E+04 ! K??hler 2015: Seed Mechanism: Modified USCII;Combustion and Flame 162 (2015) 3197???3209 A1-+CH2O=A1+HCO 8.550E+04 2.19 3.800E+01 ! K??hler 2015/Aramco 2.0 : CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 A1-+C2H6=A1+C2H5-R1 2.100E+11 0.00 4.443E+03 ! K??hler 2015:Seed Mechanism: Modified USCII A1-+HCO=A1CHO 1.000E+13 0.00 0.000E+00 ! K??hler 2015:Seed Mechanism: Modified USCII 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 !----------------------------------------------------------------------------- C4H3-R1D1T3 + C4H2-T1T3 = A1C2H-M 1.40E+67 -17.42 23000.0 !FRE97 PLOG/1.33E-2 1.40E+67 -17.42 23000.0/ PLOG/2.66E-2 2.30E+68 -17.65 24400.0/ PLOG/1.20E-1 9.80E+68 -17.58 26500.0/ PLOG/1.00E0 9.60E+70 -17.77 31300.0/ PLOG/1.00E1 1.90E+63 -15.25 30600.0/ C2H-R1T1+A1=H+A1C2H 5.000E+13 0.00 0.000E+00 !FRE97 A1- + C2H2 = N-A1C2H2 4.00E+39 -8.94 12000.0 !FRE97 PLOG/1.33E-2 4.00E+39 -8.94 12000.0/ PLOG/2.66E-2 7.70E+40 -9.19 13400.0/ PLOG/1.20E-1 9.90E+41 -9.26 15700.0/ PLOG/1.00E0 7.00E+38 -8.02 16400.0/ PLOG/1.00E1 7.90E+29 -5.15 13700.0/ A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200.0 !FRE97 PLOG/1.33E-2 5.60E+24 -3.38 15200.0/ PLOG/2.66E-2 7.50E+26 -3.96 17100.0/ PLOG/1.20E-1 9.90E+30 -5.07 21100.0/ PLOG/1.00E0 3.30E+33 -5.70 25500.0/ PLOG/1.00E1 2.50E+29 -4.43 26400.0/ A1- + C2H3-R1D1 = A1C2H + H2 7.90E+12 0.00 3200.0 ! A1- + C4H2-T1T3 = A1C2H + C2H-R1T1 2.00E+11 0.00 0000.0 ! A1- + C4H4-D1T3 = A1C2H + C2H3-R1D1 3.20E+11 0.00 680.36 ! A1C2H + H = N-A1C2H2 4.70E+54 -13.06 16778.0 !!FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ A1C2H + H = I-A1C2H2 4.70E+54 -13.06 16778.0 !FRE97 PLOG/1.33E-2 4.70E+54 -13.06 16778.0/ PLOG/2.66E-2 1.00E+54 -12.76 17185.0/ PLOG/1.20E-1 1.20E+51 -11.69 17280.0/ PLOG/1.00E0 3.00E+43 -9.22 15272.0/ PLOG/1.00E1 1.60E+32 -5.72 11090.0/ H+A1C2H=A1C2H-O+H2 2.500E+14 0.00 1.600E+04 !FRE97 H+A1C2H=A1C2H-M+H2 2.500E+14 0.00 1.600E+04 !FRE97 OH+A1C2H=A1C2H-O+H2O 1.600E+08 1.42 1.450E+03 !FRE97 OH+A1C2H=A1C2H-M+H2O 1.600E+08 1.42 1.450E+03 !FRE97 H+A1C2H-M(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03/ TROE / 1.000 1.000E-01 5.849E+02/ CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+A1C2H-O(+M)=A1C2H(+M) 1.000E+14 0.00 0.000E+00 !FRE97 LOW / 6.600E+75 -16.30 7.000E+03 / TROE / 1.000 1.000E-01 5.849E+02 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ CyC5H5-R1D2D4+C3H3-R1T2=>A1C2H+H2 5.500E+12 0.000 0.000E+00 !----------------------------------------------------------------------------- ! Benzene / Toluene chemistry !----------------------------------------------------------------------------- ! Breaking of the fuel/unimolecular initiation !----------------------------------------------------------------------------- A1CH3=CH3+A1- 1.500E+13 0.00 7.260E+04 ! Ahmed et al H+A1CH2=A1CH3 1.800E+14 0.00 0.000E+00 !----------------------------------------------------------------------------- !Direct decomposition from Ahmed et al. ! !----------------------------------------------------------------------------- C3H3-R1T2+C4H6-D1D2=H+A1CH3 5.500E+12 0.000 3.700E+03 C3H3-R1T2+C4H5-R1T2=A1CH3 1.160E+12 0.000 3.700E+03 C3H4-T1+C4H5-R1D1D3=H+A1CH3 1.160E+12 0.000 3.700E+03 !----------------------------------------------------------------------------- !Bimolecular initiation !----------------------------------------------------------------------------- O2+A1CH3=HO2+A1CH2 2.180E+07 2.50 4.608E+04 !2006OEH/DAV195-208 !----------------------------------------------------------------------------------------- !Inititation, radical H, OH, !----------------------------------------------------------------------------- ! Methastheses with abstraction of benzylic H-atom !----------------------------------------------------------------------------- OH+A1CH3=H2O+A1CH2 2.200E+13 0.00 2.583E+03 ! Ahmed et al. by 2 (ori: 1.100E+13 0.00 2.583E+03) O+A1CH3=OH+A1CH2 6.300E+11 0.00 0.000E+03 ! Battin leclerc citing HO2+A1CH3=H2O2+A1CH2 4.000E+11 0.00 1.400E+03 ! Battin leclerc citing H+A1CH3=H2+A1CH2 1.400E+14 0.00 8.235E+03 ! Ahmed et al. (increased by 2 (ori:7.00E+13 0.00 8.235E+03) CH3+A1CH3=CH4+A1CH2 5.160E+11 0.00 9.500E+03 ! Ahmed et al. A1-+A1CH3=A1+A1CH2 2.100E+12 0.00 4.400E+03 OA1+A1CH3=OHA1+A1CH2 1.040E+10 0.63 1.391E+04 ! OA1CH3-M+A1CH3=OHA1CH3-M+A1CH2 8.470E+10 0.61 1.365E+04 ! A1CH3+A1CH3-M=A1CH2+A1CH3 7.900E+13 0.00 1.200E+04 ! estimated battin leclerc !----------------------------------------------------------------------------- ! Methastheses with abstraction of phenylic H-atom !taken from Battin Leclerc !----------------------------------------------------------------------------- A1CH3+H=A1CH3-M+H2 6.000E08 1.00 16.8E3 A1CH3+O=A1CH3-M+OH 2.000E13 0.00 14.7E3 A1CH3+OH=A1CH3-M+H2O 8.000E07 1.42 1.45E3 A1CH3+HO2=A1CH3-M+H2O2 5.500E12 0.00 28.9E3 A1CH3+CH3=A1CH3-M+CH4 2.000E12 0.00 15.0E3 !------------------------------------------------------------------------------ !Addition of H, O !------------------------------------------------------------------------------ H+A1CH3=CH3+A1 1.200E+13 0.00 5.148E+03 O+A1CH3=H+OA1CH3-M 7.300E+12 0.00 3.418E+03 ! Ahmed et al. A1CH3+OH=OHA1CH3-M+H 1.300E+13 0.00 1.060E+04 ! BAULCH94 !-------------------------------------------------------------------------------- !A1CH2/ benzyl radical reactions !-------------------------------------------------------------------------------- O+A1CH2=H+A1CHO 2.500E+14 0.00 0.000E+00 O+A1CH2=CH2O+A1- 8.000E+13 0.00 0.000E+00 HO2+A1CH2=H+OH+A1CHO 2.500E+14 0.00 0.000E+00 HO2+A1CH2=OH+CH2O+A1- 8.000E+13 0.00 0.000E+00 A1CH2+A1CH2=TOLA2 2.510E+11 0.40 0.000E+00 OH+A1CH2=A1CH2OH 6.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !Reactions of methyl phenyl radicals !taken from Battin Leclerc !------------------------------------------------------------------------------- !reaction with oxygen A1CH3-M+O2=OA1CH3-M+O 2.600E+13 0.00 6.100E+03 !termination reaction A1CH3-M+H=A1CH3 1.000E+14 0.00 0.000E+00 A1CH3-M+O=OA1CH3-M 1.000E+14 0.00 0.000E+00 A1CH3-M+OH=OHA1CH3-M 1.000E+13 0.00 0.000E+00 A1CH3-M+HO2=OA1CH3-M+OH 5.000E+12 0.00 0.000E+00 A1CH3-M+H=A1CH2+H 1.000E+13 0.00 0.000E+00 !------------------------------------------------------------------------------- !Reactions of cresoxy radicals !------------------------------------------------------------------------------- H+OA1CH3-M=OHA1CH3-M 2.500E+14 0.00 0.000E+00 OA1CH3-M=>H+A1+CO 1.510E+11 0.00 4.390E+04 ! Ahmed et al. OA1CH3-M=>C2H2+C4H4-D1T3+H+CO 3.000E+11 0.00 4.380E+04 OA1CH3-M=>C3H3-R1T2+C3H4-D1D2+CO 1.500E+11 0.00 4.380E+04 !------------------------------------------------------------------------------- !Reactions of benzaldehyde and derived radicals !------------------------------------------------------------------------------- O2+A1CHO=HO2+A1CO 1.020E+13 0.00 3.895E+04 OH+A1CHO=H2O+A1CO 1.710E+09 1.18 -4.470E+02 H+A1CHO=H2+A1CO 5.000E+13 0.00 4.928E+03 H+A1CHO=HCO+A1 1.200E+13 0.00 5.148E+03 O+A1CHO=OH+A1CO 9.040E+12 0.00 3.080E+03 A1CHO+A1CH2=A1CO+A1CH3 2.770E+03 2.81 5.773E+03 CH3+A1CHO=CH4+A1CO 2.770E+03 2.81 5.773E+03 A1-+A1CHO=A1+A1CO 7.010E+11 0.00 4.400E+03 A1CO=A1-+CO 3.980E+14 0.00 2.940E+04 A1CHO+OA1CH3-M=A1CO+OHA1CH3-M 1.300E+11 0.00 11.5E3 !------------------------------------------------------------------------------ !Reactions of Cresol and derived radicals !------------------------------------------------------------------------------ OH+OHA1CH3-M=H2O+OA1CH3-M 6.000E+12 0.00 0.000E+00 H+OHA1CH3-M=H2+OA1CH3-M 1.150E+14 0.00 1.240E+04 H+OHA1CH3-M=CH3+OHA1 1.200E+13 0.00 5.148E+03 !------------------------------------------------------------------------------- !Reactions of benzylalchohol and derived radicals following suggested rates by Emmdee !and including global steps to avoid introduction of additional species !------------------------------------------------------------------------------- O2+A1CH2OH=H+HO2+A1CHO 2.000E+14 0.00 4.140E+04 OH+A1CH2OH=H+H2O+A1CHO 8.430E+12 0.00 2.583E+03 H+A1CH2OH=H+H2+A1CHO 8.000E+13 0.00 8.235E+03 H+A1CH2OH=CH2OH+A1 1.200E+13 0.00 5.148E+03 A1CH2+A1CH2OH=H+A1CHO+A1CH3 1.200E+13 0.00 5.148E+03 !sayeed A1-+A1CH2OH=H+A1+A1CHO 1.400E+12 0.00 4.400E+03 A1-+CH3OH=>A1CH2OH+H 1.400E+12 0.00 4.400E+03 !--------------------------------------------------------------------------------- !Benzene Oxidation !--------------------------------------------------------------------------------- OH+A1=H+OHA1 5.000E+13 0.00 1.060E+04 O+A1=H+OA1 1.000E+14 0.00 4.530E+03 C4H7-R1D2Me2+C3H4-T1=>A1+H2+CH3 1.000E+12 0.00 0.000E+00 !LAskin2006 C4H7-R1D2Me2+C3H4-T1=>A1CH3+H2+H 5.000E+11 0.00 0.000E+00 !LAskin2006 C4H7-R1D3+C3H4-T1=>A1+H2+CH3 1.000E+12 0.00 0.000E+00 !LAskin2006 C4H7-R1D3+C3H4-T1=>A1CH3+H2+H 1.000E+12 0.00 0.000E+00 !LAskin2006 C4H7-R3D1+C3H4-T1=>A1+H2+CH3 1.000E+12 0.00 0.000E+00 !LAskin2006 C4H7-R3D1+C3H4-T1=>A1CH3+H2+H 1.000E+12 0.00 0.000E+00 !LAskin2006 A1+O=CyC5H5-R1D2D4+HCO 1.750E+01 3.80 9.400E+02 A1+O=CyC5H6-D1D3+CO 1.750E+01 3.80 9.400E+02 A1-+O2=O+OA1 8.400E+12 0.00 7.470E+03 OA1=CyC5H5-R1D2D4+CO 3.510E+11 0.00 4.390E+04 H+OA1=CyC5H6-D1D3+CO 8.000E+12 0.00 0.000E+00 O+OA1=>HCO+C2H2+C2H2+CO 6.000E+12 0.00 0.000E+00 H+OA1(+M)=OHA1(+M) 2.500E+14 0.00 0.000E+00 LOW / 1.000E+94 -21.84 1.388E+04 / TROE / 0.043 3.042E+02 6.000E+04 / CH4/ 2.00/C2H6/ 3.00/CO/ 1.50/CO2/ 2.00/H2/ 2.00/H2O/ 6.00/AR/ 0.70/ H+OHA1=OA1+H2 1.150E+14 0.00 1.240E+04 O+OHA1=OH+OA1 2.800E+13 0.00 7.352E+03 OH+OHA1=OA1+H2O 1.200E+13 0.00 0.000E+00 H+CyC5H5-R1D2D4(+M)=CyC5H6-D1D3(+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-R1D2D4=C4H5-R1D1D3+CO 1.270E+14 0.26 3.944E+03 !Lindsted2011 NIST HO2+CyC5H5-R1D2D4=OH+CyC5H5O-O1D1D3 3.000E+13 0.00 0.000E+00 CyC5H5-R1D2D4+OH=CyC5H5O-OH1D2D4+H 4.00E+12 0.00 0.000E+00 H+CyC5H6-D1D3=CyC5H5-R1D2D4+H2 1.200E+08 1.77 3.000E+03 O+CyC5H6-D1D3=OH+CyC5H5-R1D2D4 1.800E+13 0.00 3.080E+03 OH+CyC5H6-D1D3=CyC5H5-R1D2D4+H2O 3.430E+09 1.18 -4.470E+02 CyC5H5O-O1D1D3=C4H5-R1D1D3+CO 2.500E+11 0.00 4.390E+04 H+CyC5H5O-O1D1D3=>CH2O+C2H2+C2H2 3.000E+14 0.00 0.000E+00 O+CyC5H5O-O1D1D3=C4H5-R1D1D3+CO2 6.000E+13 0.00 0.000E+00 C3H3-R1T2+C2H2=>CyC5H5-R1D2D4 6.870E+55 -12.5 4.202E+04 !mOSKALEVA 2002 CyC5H5-R1D2D4=>C3H3-R1T2+C2H2 1.980E+68 -15.0 1.249E+05 !Moskaleva 2002 !----------------------------------------------------------------------------- !CyC5H5O-OH1D2D4 !----------------------------------------------------------------------------- CyC5H5O-OH1D2D4=H+CyC5H4O-K1D2D4 2.100E+13 0.00 4.800E+04 H+CyC5H5O-OH1D2D4=CH2O+C2H2+C2H2 3.000E+13 0.00 0.000E+00 O+CyC5H5O-OH1D2D4=C4H5-R1D1D3+CO2 3.000E+13 0.00 0.000E+00 CyC5H4O-K1D2D4=C2H2+C2H2+CO 1.000E+15 0.00 7.800E+04 O+CyC5H4O-K1D2D4=C2H2+C2H2+CO2 3.000E+13 0.00 0.000E+00 !----------------------------------------------------------------------------- !REACTIONS OF C4H9-R1Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H9-R1Me2+HO2=C4H9O-O1Me2+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+C4H9-R1Me2=CH3O+C4H9O-O1Me2 7.000E+12 0.00 -1.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H9O-O1Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H9O-O1Me2+O2=C4H8O-R1K1Me2+HO2 1.930E+11 0.00 1.660E+03 !CURRAN02 C4H9O-O1Me2=C4H8O-R1K1Me2+H 4.000E+14 0.00 2.150E+04 !CURRAN02 C4H9O-O1Me2+HO2=C4H8O-R1K1Me2+H2O2 1.000E+12 0.00 0.000E+00 !CURRAN02 C4H9O-O1Me2+OH=C4H8O-R1K1Me2+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 C4H9O-O1Me2+CH3=C4H8O-R1K1Me2+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 C4H9O-O1Me2+O=C4H8O-R1K1Me2+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 C4H9O-O1Me2+H=C4H8O-R1K1Me2+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H9O2-OO1Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H9O2-OO1Me2+C4H10=C4H10O2-HP1Me2+C4H9-R2 1.120E+13 0.00 1.770E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H8O-E13 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H8O-E13+H=CH2O+C3H5-R1D2+H2 3.510E+07 2.00 5.000E+03 !CURRAN02 C4H8O-E13+O=CH2O+C3H5-R1D2+OH 1.124E+14 0.00 5.200E+03 !CURRAN02 C4H8O-E13+CH3O2=CH2O+C3H5-R1D2+CH3O2H 1.000E+13 0.00 1.900E+04 !CURRAN02 C4H8O-E13+CH3=CH2O+C3H5-R1D2+CH4 2.000E+11 0.00 1.000E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H8O-E12Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H8O-E12Me2=C4H8O-R1K1Me2 4.180E+13 0.00 5.272E+04 !CURRAN02 !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- !REACTIONS OF C4H7O-O1D2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H7O-O1D2Me2=C3H5-R1D2+CH2O 1.013E+18 -1.45 3.084E+04 !CURRAN02 C4H7O-O1D2Me2+H2=C4H8O-OH1D2Me2+H 9.050E+06 2.00 1.783E+04 !CURRAN02 C4H7O-O1D2Me2+CH2O=C4H8O-OH1D2Me2+HCO 1.150E+11 0.00 1.280E+03 !CURRAN02 C4H7O-O1D2Me2+O2=C4H6O-Al1D2Me2+HO2 3.000E+10 0.00 1.649E+03 !CURRAN02 C4H7O-O1D2Me2+HO2=C4H6O-Al1D2Me2+H2O2 3.000E+11 0.00 0.000E+00 !CURRAN02 C4H7O-O1D2Me2+CH3=C4H6O-Al1D2Me2+CH4 2.400E+13 0.00 0.000E+00 !CURRAN02 C4H7O-O1D2Me2+O=C4H6O-Al1D2Me2+OH 6.000E+12 0.00 0.000E+00 !CURRAN02 C4H7O-O1D2Me2+OH=C4H6O-Al1D2Me2+H2O 1.810E+13 0.00 0.000E+00 !CURRAN02 C4H7O-O1D2Me2+H=C4H6O-Al1D2Me2+H2 1.990E+13 0.00 0.000E+00 !CURRAN02 C4H7O-O1D2Me2=C4H7O-R1OH3MD2 1.391E+11 0.00 1.560E+04 !CURRAN02 C4H7O-O1D2Me2=C4H6O-Al1D2Me2+H 5.000E+13 0.00 2.910E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H8O-OH1D2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H8O-OH1D2Me2=C4H7O-O1D2Me2+H 5.969E+16 -0.56 1.059E+05 !CURRAN02 C4H8O-OH1D2Me2=C4H7-R1D2Me2+OH 7.310E+16 -0.41 7.970E+04 !CURRAN02 C4H8O-OH1D2Me2=C4H7O-R1OH3MD2+H 4.902E+16 -0.40 8.985E+04 !CURRAN02 C4H8O-OH1D2Me2+HO2=C4H7O-R1OH3MD2+H2O2 7.922E+02 2.98 1.230E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C5H7O-R1K1D3Me3 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C5H7O-R1K1D3Me3=C4H7-R1D2Me2+CO 1.109E+17 -1.30 1.223E+04 !CURRAN02 C5H7O-R1K1D3Me3=C3H5-R2D1+C2H2O-K1D1 1.814E+16 -0.96 4.726E+04 !CURRAN02 C5H7O-R1K1D3Me3=C3H5-R1D2+C2H2O-K1D1 1.814E+16 -0.96 4.726E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C3H7O2-OO2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C3H6-D1+C3H7O2-OO2=C3H5-R1D2+C3H8O-HP2 3.240E+11 0.00 1.490E+04 !CURRAN02 C3H7O2-OO2+C4H8-D1Me2=C3H8O-HP2+C4H7-R1D2Me2 1.400E+12 0.00 1.490E+04 !CURRAN02 T-C4H8-D2+C3H7O2-OO2=C4H7-R3D1+C3H8O-HP2 3.200E+12 0.00 1.490E+04 !CURRAN02 C4H8-D1+C3H7O2-OO2=C4H7-R1D3+C3H8O-HP2 1.400E+12 0.00 1.490E+04 !CURRAN02 C4H8-D1+C3H7O2-OO2=C4H7-R3D1+C3H8O-HP2 1.400E+12 0.00 1.490E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H8O-R1K1Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H8O-R1K1Me2=C3H7-R2+HCO 1.129E+17 -0.03 7.976E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H6O-Al1D2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H6O-Al1D2Me2+OH=C4H5O-R1K1D2Me2+H2O 2.690E+10 0.76 -3.400E+02 !CURRAN02 C4H6O-Al1D2Me2+HO2=C4H5O-R1K1D2Me2+H2O2 1.000E+12 0.00 1.192E+04 !CURRAN02 C4H6O-Al1D2Me2+CH3=C4H5O-R1K1D2Me2+CH4 3.980E+12 0.00 8.700E+03 !CURRAN02 C4H6O-Al1D2Me2+O=C4H5O-R1K1D2Me2+OH 7.180E+12 0.00 1.389E+03 !CURRAN02 C4H6O-Al1D2Me2+O2=C4H5O-R1K1D2Me2+HO2 2.000E+13 0.00 4.070E+04 !CURRAN02 C4H6O-Al1D2Me2+H=C4H5O-R1K1D2Me2+H2 2.600E+12 0.00 2.600E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H5O-R1K1D2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H5O-R1K1D2Me2=C3H5-R1D2+CO 2.060E+13 0.63 2.655E+04 !CURRAN02 !REACTIONS OF C3H7O-R2OH2 FROM CURRAN (IC8_2E) !--------------------------------------------------------------------------------------! C3H7O-R2OH2 = C3H6O-K2+H 5.000E+13 0.00 2.186E+04 !CURRAN02 C3H7O-R2OH2+O2 = C3H6O-K2+HO2 2.230E+13 0.00 0.000E+00 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H9-R2Me2 FROM CURRAN (IC8_2E) !-----------------------------------------------------------------------------C2H4O3-K1HP1 C4H9-R2Me2+HO2=C4H9O-O2Me2+OH 7.000E+12 0.00 -1.000E+03 !CURRAN02 CH3O2+C4H9-R2Me2=CH3O+C4H9O-O2Me2 7.000E+12 0.00 -1.000E+03 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C4H9O-O2Me2 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C4H9O-O2Me2+O2=C4H8O-E12Me2+HO2 8.100E+11 0.00 4.700E+03 !CURRAN02 !------------------------------------------------------------------------------- !REACTIONS OF C2H3O3-OO1K1 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C2H3O3-OO1K1=C2H3O-R1K1+O2 4.625E+19 -1.90 3.956E+04 !CURRAN02 C2H3O3-OO1K1+HO2=C2H4O3-K1HP1+O2 1.750E+10 0.00 -3.275E+03 !CURRAN02 H2O2+C2H3O3-OO1K1=HO2+C2H4O3-K1HP1 2.410E+12 0.00 9.936E+03 !CURRAN02 CH4+C2H3O3-OO1K1=CH3+C2H4O3-K1HP1 1.810E+11 0.00 1.848E+04 !CURRAN02 C2H4-D1+C2H3O3-OO1K1=C2H3-R1D1+C2H4O3-K1HP1 1.130E+13 0.00 3.043E+04 !CURRAN02 C2H6+C2H3O3-OO1K1=C2H5-R1+C2H4O3-K1HP1 1.700E+13 0.00 2.046E+04 !CURRAN02 CH2O+C2H3O3-OO1K1=HCO+C2H4O3-K1HP1 1.990E+12 0.00 1.167E+04 !CURRAN02 C3H6-D1+C2H3O3-OO1K1=C3H5-R1D2+C2H4O3-K1HP1 3.240E+11 0.00 1.490E+04 !CURRAN02 C2H4O-Al1+C2H3O3-OO1K1=C2H3O-R1K1+C2H4O3-K1HP1 3.010E+12 0.00 1.193E+04 !CURRAN02 C3H8+C2H3O3-OO1K1=C3H7-R2+C2H4O3-K1HP1 2.000E+12 0.00 1.700E+04 !CURRAN02 C3H8+C2H3O3-OO1K1=C3H7-R1+C2H4O3-K1HP1 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+C2H3O3-OO1K1=C4H9-R1+C2H4O3-K1HP1 1.700E+13 0.00 2.046E+04 !CURRAN02 C4H10+C2H3O3-OO1K1=C4H9-R2+C2H4O3-K1HP1 1.120E+13 0.00 1.770E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C2H3O3-OO1K1 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C2H4O3-K1HP1=C2H3O2-K1O1+OH 5.010E+14 0.00 4.015E+04 !CURRAN02 !----------------------------------------------------------------------------- !REACTIONS OF C2H3O2-K1O1 FROM CURRAN (IC8_2E) !----------------------------------------------------------------------------- C2H3O2-K1O1+M=CH3+CO2+M 4.400E+15 0.00 1.050E+04 !CURRAN02 !----------------------------------------------------------------------------- !WADDINGTON MECHANISMUS !----------------------------------------------------------------------------- C4H9O-R2OH1Me2=C4H8O-OH1D2Me2+H 3.709E+14 -0.36 4.079E+04 C4H9O3-OO2OH1Me2=C4H9O-R2OH1Me2+O2 1.917E+21 -2.35 3.579E+04 C4H9O3-OO2OH1Me2=C3H6O-K2+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 OH+C2H4O-Al1=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 HO2+HOCHO=>OH+H2O2+CO 1.000E+12 0.00 1.192E+04 OCHO+M=H+CO2+M 2.443E+15 -0.50 2.650E+04 !!-------------------------------------------------------------------------------- !!------------HOCHO REACTIONS----------------------------------------------------- ! New added !!-------------------------------------------------------------------------------- HOCHO+M=CO+H2O+M 2.090E+14 0.00 4.040E+04 ! Leplat 2011 citied Saito 1984 HOCHO+M=CO2+H2+M 1.350E+15 0.00 6.060E+04 ! Leplat 2011 citied Saito 1984 HOCHO+OH=CO+H2O+OH 1.850E+07 1.50 -9.620E+02 ! Leplat 2011 citied Marinov 1999 HOCHO+H=CO2+H2+H 4.240E+06 2.10 4.868E+03 ! Leplat 2011 citied Marinov 1999 HOCHO+H=CO+H2+OH 6.060E+13 -0.35 2.988E+03 ! Leplat 2011 citied Marinov 1999 HOCHO+CH3=CH4+CO+OH 3.900E-07 5.80 2.200E+03 ! Leplat 2011 citied Marinov 1999 HOCHO+O=CO+OH+OH 1.770E+18 -1.90 2.975E+03 ! Leplat 2011 citied Marinov 1999 !------------------------------------------------------------------------------- !------------------------------------------------------------------------------ !------------------C2H4O-OH1D1 REACTIONS (vinyl alcohol)--------------------------- ! New Added C2H4O-OH1D1+H=C2H3O-R1Al2+H2 2.000E+13 0.00 0.000E+00 ! 238 est.! 2.000E+13!Vourliotakis 2015 C2H4O-OH1D1+O=C2H3O-R1Al2+OH 1.000E+13 0.00 0.000E+00 ! 239 est.! 1.000E+13!Vourliotakis 2015 C2H4O-OH1D1+OH=C2H3O-R1Al2+H2O 1.000E+13 0.00 0.000E+00 ! 240 est.! 1.000E+13!Vourliotakis 2015 C2H4O-OH1D1+HO2=C2H3O-R1Al2+H2O2 5.000E+12 0.00 0.000E+00 ! 241 est.! 5.000E+12!Vourliotakis 2015 C2H4O-OH1D1+CH3=C2H3O-R1Al2+CH4 5.000E+12 0.00 0.000E+00 ! 242 est.! 5.000E+12!Vourliotakis 2015 C2H4-D1+OH=C2H4O-OH1D1+H 1.040E+04 2.60 4.121E+03 ! Aramco 2.0 citied SJK, J PHYS CHEM 110 2006 6960-6970 PLOG /1.000E-02 1.040E+04 2.60 4.121E+03 / ! PLOG /2.500E-02 1.070E+04 2.60 4.129E+03 / ! PLOG /1.000E-01 1.520E+04 2.56 4.238E+03 / ! PLOG /1.000E+00 3.190E+05 2.19 5.255E+03 / ! PLOG /1.000E+01 1.940E+08 1.43 7.828E+03 / ! PLOG /1.000E+02 8.550E+10 0.75 1.149E+04 / ! C2H4O-OH1D1+H=C2H4O-Al1+H 1.000E+13 0.00 1.510E+03 ! Tran 2013! 1.000E+13 C2H4O-OH1D1+OH=CH3+CO2+H2 1.400E+12 0.00 -1.040E+03 ! Tran 2013! 1.400E+12 C2H4O-OH1D1+O2=C2H3O-R1Al2+HO2 5.310E+11 0.21 3.983E+04 ! Aramco C2H4O-OH1D1+CH3O2=C2H3O-R1Al2+CH3O2H 3.400E+03 2.50 8.922E+03 ! Aramco C2H4O-OH1D1+HO2=C2H4O-Al1+HO2 1.490E+05 1.67 6.810E+03 ! Aramco C2H4O-OH1D1=C2H4O-Al1 4.420E+42 -9.09 6.706E+04 ! 1atm C2H4O-OH1D1+H=C2H3O-R1OH2D1+H2 2.470E+07 2.03 1.520E+04 ! Aramco 2.0 citied ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608 !------------------------------------------------------------------------------- !----------C2H3O-R1OH2D1 Sub mechanism adopted from !Experimental and detailed kinetic modeling study of 1-pentanol oxidation in a JSR and combustion in a bomb. !C. Togbe, F. Halter, F. Foucher, C. Mounaim-Rousselle, P. DagautProc. Combust. Inst. 33 (2011) !------------------------------------------------------------------------------ C2H2+OH(+M)=C2H3O-R1OH2D1(+M) 2.290E+13 0.00 1808.0 !(FULLE: BER.BUNSENGES.P.C. 101, 1433 (1997) LOW /7.44E+26 -3.1 1808.0 / ! TROE /0.17 180.0 50000.0 12772.0 / ! C2H3O-R1OH2D1=C2H2O-K1D1+H 5.000E+15 0.00 28000.0 !(MILLER82) C2H3O-R1OH2D1+H=C2H2O-K1D1+H2 2.000E+13 0.00 4000.0 !(MILLER82) C2H3O-R1OH2D1+O=C2H2O-K1D1+OH 2.000E+13 0.00 4000.0 !(MILLER82) C2H3O-R1OH2D1+OH=C2H2O-K1D1+H2O 1.000E+13 0.00 2000.0 !(MILLER82) C2H3O-R1OH2D1+O2=>HCO+CO2+H2 4.000E+12 0.00 -250.0 !(GUTMAN C2H3-R1D1+O2) !------------------------------------------------------------------------------------ !LOW TEMPERATURE PATH TAKEN FROM: CURRAN, H. J., P. GAFFURI, W. J. PITZ, AND C. K. WESTBROOK,129:253-280 (2002). !------------------------------------------------------------------------------------ !C2H5O2-P1 REACTIONS !------------------------------------------------------------------------------------ C2H5O2-P1=C2H5-R1+O2 4.930E+50 -11.50 4.225E+04 C2H5O2-P1=HO2+C2H4-D1 9.122E+31 -6.88 3.390E+04 CH4+C2H5O2-P1=CH3+C2H6O2-HP1 1.120E+13 0.00 2.464E+04 HO2+C2H5O2-P1=O2+C2H6O2-HP1 4.520E+11 0.00 -1.900E+03 CH2O+C2H5O2-P1=HCO+C2H6O2-HP1 5.600E+12 0.00 1.360E+04 CH3OH+C2H5O2-P1=CH2OH+C2H6O2-HP1 6.300E+12 0.00 1.936E+04 C2H4-D1+C2H5O2-P1=C2H3-R1D1+C2H6O2-HP1 1.130E+13 0.00 3.043E+04 C2H6+C2H5O2-P1=C2H5-R1+C2H6O2-HP1 1.700E+13 0.00 2.046E+04 C3H6-D1+C2H5O2-P1=C3H5-R1D2+C2H6O2-HP1 3.240E+11 0.00 1.490E+04 C3H8+C2H5O2-P1=C3H7-R1+C2H6O2-HP1 1.700E+13 0.00 2.046E+04 C3H8+C2H5O2-P1=C3H7-R2+C2H6O2-HP1 2.000E+12 0.00 1.700E+04 C3H6O-Al1+C2H5O2-P1=C3H5O-R1K1+C2H6O2-HP1 2.800E+12 0.00 1.360E+04 C4H8-D1+C2H5O2-P1=C4H7-R1D3+C2H6O2-HP1 1.400E+12 0.00 1.490E+04 C4H8-D1+C2H5O2-P1=C4H7-R3D1+C2H6O2-HP1 1.400E+12 0.00 1.490E+04 T-C4H8-D2+C2H5O2-P1=C4H7-R3D1+C2H6O2-HP1 3.200E+12 0.00 1.490E+04 C4H10+C2H5O2-P1=C4H9-R1+C2H6O2-HP1 1.700E+13 0.00 2.046E+04 C4H10+C2H5O2-P1=C4H9-R2+C2H6O2-HP1 1.120E+13 0.00 1.770E+04 C2H5O2-P1=C2H5O2-R1HP2 5.640E+47 -11.44 3.732E+04 !------------------------------------------------------------------------------------ !C2H6O2-HP1 REACTIONS !------------------------------------------------------------------------------------ C2H6O2-HP1=OH+C2H5O-O1 6.460E+14 0.00 4.300E+04 CH3O2+C2H5-R1=CH3O+C2H5O-O1 1.900E+12 0.00 -1.200E+03 HO2+C2H5-R1=OH+C2H5O-O1 3.200E+13 0.00 0.000E+00 C2H5O-O1+C4H10=C2H6O-OH1+C4H9-R1 3.000E+11 0.00 7.000E+03 C2H5O-O1+C4H10=C2H6O-OH1+C4H9-R2 6.000E+11 0.00 7.000E+03 C2H5O-O1+C3H6O-Al1=C2H6O-OH1+C3H5O-R1K1 6.026E+11 0.00 3.300E+03 !----------------------------------------------------------------------------- !C2H5O2-R1HP2 REACTIONS !----------------------------------------------------------------------------- C2H5O2-R1HP2=>OH+C2H4O-E12 4.250E+22 -4.18 2.235E+04 C2H5O2-R1HP2=HO2+C2H4-D1 9.290E+30 -6.10 1.993E+04 C2H5O2-R1HP2=C2H5-R1+O2 2.150E+37 -8.21 2.802E+04 C2H4O-E12=HCO+CH3 3.400E+13 0.00 5.778E+04 C2H4O-E12=C2H4O-Al1 1.500E+13 0.00 5.266E+04 HO2+C2H4-D1=OH+C2H4O-E12 1.050E+12 0.00 1.420E+04 CH3O2+C2H4-D1=CH3O+C2H4O-E12 2.820E+12 0.00 1.711E+04 C2H3O-R1Al2+O2=HO2+C2H2O-K1D1 1.810E+11 0.00 1.840E+03 C2H3O-R1Al2=C2H3O-R1K1 1.000E+13 0.00 4.710E+04 !----------------------------------------------------------------------------- !C3H7O2-OO1 REACTIONS !----------------------------------------------------------------------------- HO2+C3H7O2-OO1=>OH+O2+C3H7O-O1 1.000E+11 0.00 0.000E+00 C3H6-D1+C3H7O2-OO1=C3H5-R1D2+C3H8O-HP1 3.240E+12 0.00 1.490E+04 C3H8+C3H7O2-OO1=C3H7-R1+C3H8O-HP1 1.700E+13 0.00 2.046E+04 C4H8-D1+C3H7O2-OO1=C4H7-R1D3+C3H8O-HP1 1.400E+12 0.00 1.490E+04 C4H8-D1+C3H7O2-OO1=C4H7-R3D1+C3H8O-HP1 1.400E+12 0.00 1.490E+04 T-C4H8-D2+C3H7O2-OO1=C4H7-R3D1+C3H8O-HP1 3.200E+12 0.00 1.490E+04 C4H10+C3H7O2-OO1=C4H9-R1+C3H8O-HP1 1.700E+13 0.00 2.046E+04 C4H10+C3H7O2-OO1=C4H9-R2+C3H8O-HP1 1.120E+13 0.00 1.770E+04 HO2+C3H7-R1=OH+C3H7O-O1 1.900E+12 0.00 -1.200E+03 CH3O2+C3H7-R1=CH3O+C3H7O-O1 1.900E+12 0.00 -1.200E+03 !----------------------------------------------------------------------------- !CH3O2 REACTIONS !----------------------------------------------------------------------------- CH3O2+CH3OH=CH2OH+CH3O2H 6.300E+12 0.00 1.936E+04 CH3O2+C2H4-D1=CH3O2H+C2H3-R1D1 1.130E+13 0.00 3.043E+04 CH3O2+C2H6=CH3O2H+C2H5-R1 1.700E+13 0.00 2.046E+04 CH3O2+C3H6-D1=CH3O2H+C3H5-R1D2 3.240E+11 0.00 1.490E+04 CH3O2+C3H8=CH3O2H+C3H7-R1 1.700E+13 0.00 2.046E+04 CH3O2+C3H8=CH3O2H+C3H7-R2 2.000E+12 0.00 1.700E+04 CH3O2+C2H4O-Al1=CH3O2H+C2H3O-R1K1 2.800E+12 0.00 1.360E+04 CH3O2+CH4=CH3+CH3O2H 1.120E+13 0.00 2.464E+04 !----------------------------------------------------------------------------- !C3H7O2-OO2 REACTIONS !----------------------------------------------------------------------------- HO2+C3H7O2-OO2=>OH+O2+C3H7O-O2 1.000E+11 0.00 0.000E+00 C3H8+C3H7O2-OO2=C3H7-R1+C3H8O-HP2 1.700E+13 0.00 2.046E+04 C3H8+C3H7O2-OO2=C3H7-R2+C3H8O-HP2 2.000E+12 0.00 1.700E+04 C4H10+C3H7O2-OO2=C4H9-R1+C3H8O-HP2 1.700E+13 0.00 2.046E+04 REV / 1.218E+12 -0.21 9.545E+03 / C4H10+C3H7O2-OO2=C4H9-R2+C3H8O-HP2 1.120E+13 0.00 1.770E+04 HO2+C3H7-R2=OH+C3H7O-O2 1.900E+12 0.00 -1.200E+03 CH3O2+C3H7-R2=CH3O+C3H7O-O2 1.900E+12 0.00 -1.200E+03 O2+C6H12O-Al1=HO2+C6H11O-R1K1 2.000E+13 0.50 4.220E+04 OH+C6H12O-Al1=H2O+C6H11O-R1K1 1.500E+13 0.00 0.000E+00 H+C6H12O-Al1=H2+C6H11O-R1K1 4.000E+13 0.00 4.200E+03 O+C6H12O-Al1=OH+C6H11O-R1K1 5.000E+12 0.00 1.790E+03 HO2+C6H12O-Al1=H2O2+C6H11O-R1K1 2.800E+12 0.00 1.360E+04 CH3+C6H12O-Al1=CH4+C6H11O-R1K1 1.700E+12 0.00 8.440E+03 CH3O+C6H12O-Al1=CH3OH+C6H11O-R1K1 1.150E+11 0.00 1.280E+03 CH3O2+C6H12O-Al1=CH3O2H+C6H11O-R1K1 1.000E+12 0.00 9.500E+03 C6H11O-R1K1=CO+C5H11-R1 1.000E+11 0.00 9.600E+03 O2+C5H10O-Al1=HO2+C5H9O-R1K1 2.000E+13 0.50 4.220E+04 OH+C5H10O-Al1=H2O+C5H9O-R1K1 1.500E+13 0.00 0.000E+00 H+C5H10O-Al1=H2+C5H9O-R1K1 4.000E+13 0.00 4.200E+03 O+C5H10O-Al1=OH+C5H9O-R1K1 5.000E+12 0.00 1.790E+03 HO2+C5H10O-Al1=H2O2+C5H9O-R1K1 2.800E+12 0.00 1.360E+04 CH3+C5H10O-Al1=CH4+C5H9O-R1K1 1.700E+12 0.00 8.440E+03 CH3O+C5H10O-Al1=CH3OH+C5H9O-R1K1 1.150E+11 0.00 1.280E+03 CH3O2+C5H10O-Al1=CH3O2H+C5H9O-R1K1 1.000E+12 0.00 9.500E+03 C5H9O-R1K1=C4H9-R1+CO 1.000E+11 0.00 9.600E+03 O2+C4H8O-Al1=HO2+C4H7O-R1K1 2.000E+13 0.500 4.220E+04 OH+C4H8O-Al1=H2O+C4H7O-R1K1 1.500E+13 0.000 0.000E+00 H+C4H8O-Al1=H2+C4H7O-R1K1 4.000E+13 0.000 4.200E+03 O+C4H8O-Al1=OH+C4H7O-R1K1 5.000E+12 0.000 1.790E+03 HO2+C4H8O-Al1=H2O2+C4H7O-R1K1 2.800E+12 0.000 1.360E+04 CH3+C4H8O-Al1=CH4+C4H7O-R1K1 1.700E+12 0.000 8.440E+03 CH3O+C4H8O-Al1=CH3OH+C4H7O-R1K1 1.150E+11 0.000 1.280E+03 CH3O2+C4H8O-Al1=CH3O2H+C4H7O-R1K1 1.000E+12 0.000 9.500E+03 C4H7O-R1K1=C3H7-R1+CO 1.000E+11 0.000 9.600E+03 OH+C4H8O-Al1=H2O+C4H7O-R1Al4 5.270E+09 0.97 1.586E+03 HO2+C4H8O-Al1=H2O2+C4H7O-R1Al4 9.030E-01 3.65 7.153E+03 CH3O2+C4H8O-Al1=CH3O2H+C4H7O-R1Al4 6.030E+12 0.00 1.938E+04 C4H7O-R1Al4=C2H3O-R1Al2+C2H4-D1 7.400E+11 0.000 2.197E+04 C6H11O-R1K3=C2H4-D1+C4H7O-R1K1 5.398E+17 -1.45 2.604E+04 C5H9O-R1K2=C2H2O-K1D1+C3H7-R1 1.226E+18 -1.40 4.345E+04 H+C3H4O-K1D1=>C2H5-R1+CO 4.400E+12 0.00 1.459E+03 O+C3H4O-K1D1=>C2H4O-Al1+CO 3.200E+12 0.00 -4.370E+02 C6H11O-R1K2=C2H2O-K1D1+C4H9-R1 8.279E+17 -1.13 4.300E+04 C5H9O-R1K3=C2H4-D1+C3H5O-R1K1 1.548E+17 -1.46 2.784E+04 OH+C4H6O-K2D3=CH2O+C3H5O-R1K2 1.331E+13 0.00 0.000E+00 C5H8O-K1D1+H =>C4H9-R1+CO 3.000E+12 0.00 0.000E+00 C5H8O-K1D1+O =>C4H8-D1+CO2 3.000E+12 0.00 0.000E+00 C5H8O-K1D1+OH =>C4H9-R1+CO2 3.000E+12 0.00 0.000E+00 OH+C5H8O-K3D1=CH2O+C4H7O-R1K2 1.000E+10 0.00 0.000E+00 HO2+C5H8O-K3D1=>OH+C2H3O-R1Al2+C3H5O-R1K1 6.030E+09 0.00 7.949E+03 CH3O2+C5H8O-K3D1=>CH3O+C2H3O-R1Al2+C3H5O-R1K1 3.970E+11 0.00 1.705E+04 OH+C5H8O-K3D1=H2O+C5H7O-R1K3D4 7.550E+09 0.97 1.586E+03 HO2+C5H8O-K3D1=H2O2+C5H7O-R1K3D4 2.380E+04 2.55 1.649E+04 CH3O2+C5H8O-K3D1=CH3O2H+C5H7O-R1K3D4 3.010E+12 0.00 1.938E+04 C5H7O-R1K3D4=C2H4-D1+C3H3O-R1K1D2 2.016E+15 0.35 2.640E+04 OH+C4H6O-K1D1=>C3H7-R1+CO2 3.730E+12 0.00 -1.010E+03 H+C4H6O-K1D1=>C3H7-R1+CO 4.400E+12 0.00 1.459E+03 O+C4H6O-K1D1=>C3H6-D1+CO2 3.200E+12 0.00 -4.370E+02 C6H11O-R1K4=C2H4-D1+C4H7O-R1K2 1.426E+18 -1.53 2.443E+04 !----------------------------------------------------------------------------- !C3H6O-Al1 REACTIONS !----------------------------------------------------------------------------- O2+C3H6O-Al1=HO2+C3H5O-R1K1 2.000E+13 0.500 4.220E+04 OH+C3H6O-Al1=H2O+C3H5O-R1K1 1.500E+13 0.000 0.000E+00 H+C3H6O-Al1=H2+C3H5O-R1K1 3.980E+13 0.000 4.200E+03 O+C3H6O-Al1=OH+C3H5O-R1K1 5.010E+12 0.000 1.790E+03 HO2+C3H6O-Al1=H2O2+C3H5O-R1K1 2.800E+12 0.000 1.360E+04 CH3+C3H6O-Al1=CH4+C3H5O-R1K1 1.700E+12 0.000 8.440E+03 CH3O+C3H6O-Al1=CH3OH+C3H5O-R1K1 1.150E+11 0.000 1.280E+03 CH3O2+C3H6O-Al1=CH3O2H+C3H5O-R1K1 1.000E+12 0.000 9.500E+03 C2H3-R1D1+C3H6O-Al1=C2H4-D1+C3H5O-R1K1 1.700E+12 0.000 8.440E+03 C2H5-R1+C3H6O-Al1=C2H6+C3H5O-R1K1 1.000E+12 0.000 8.000E+03 C3H5-R1D2+C3H6O-Al1=C3H6-D1+C3H5O-R1K1 1.700E+12 0.000 8.440E+03 C3H5O-R1K1=C2H5-R1+CO 1.000E+11 0.000 9.600E+03 C3H6O-Al1=HCO+C2H5-R1 7.000E+15 0.000 8.500E+04 C4H7O-R1K2=C2H2O-K1D1+C2H5-R1 2.000E+13 0.00 3.100E+04 C4H7O-R1K3=C2H4-D1+C2H3O-R1K1 5.970E+12 0.00 2.073E+04 C3H5O-R1Al3=HCO+C2H4-D1 1.000E+14 0.000 2.300E+04 C5H9O-R1K4=C2H4-D1+C3H5O-R1K2 2.904E+16 -1.210 2.700E+04 OH+C3H4O-K1D1=>C2H5-R1+CO2 3.730E+12 0.000 -1.010E+03 !----------------------------------------------------------------------------- !C3H4O-Al1D2 REACTIONS !----------------------------------------------------------------------------- OH+C3H4O-Al1D2=H2O+C3H3O-R1K1D2 1.500E+13 0.000 0.000E+00 H+C3H4O-Al1D2=H2+C3H3O-R1K1D2 3.980E+13 0.000 4.200E+03 O+C3H4O-Al1D2=OH+C3H3O-R1K1D2 5.010E+12 0.000 1.790E+03 HO2+C3H4O-Al1D2=H2O2+C3H3O-R1K1D2 3.010E+12 0.000 1.192E+04 CH3+C3H4O-Al1D2=CH4+C3H3O-R1K1D2 1.740E+12 0.000 8.440E+03 CH3O2+C3H4O-Al1D2=CH3O2H+C3H3O-R1K1D2 2.800E+12 0.000 1.360E+04 C3H3O-R1K1D2=C2H3-R1D1+CO 3.043E+14 -0.460 3.051E+04 !------------------------------------------------------------------------------ !C3H6O-K2 REACTIONS !------------------------------------------------------------------------------ O2+C3H6O-K2=HO2+C3H5O-R1K2 1.200E+14 0.00 4.600E+04 OH+C3H6O-K2=H2O+C3H5O-R1K2 1.054E+10 0.97 1.586E+03 H+C3H6O-K2=H2+C3H5O-R1K2 5.628E+07 2.00 7.700E+03 O+C3H6O-K2=OH+C3H5O-R1K2 1.130E+14 0.00 7.850E+03 HO2+C3H6O-K2=H2O2+C3H5O-R1K2 1.700E+13 0.00 2.046E+04 CH3+C3H6O-K2=CH4+C3H5O-R1K2 1.000E+12 0.00 1.150E+04 CH3O+C3H6O-K2=CH3OH+C3H5O-R1K2 1.000E+11 0.00 7.000E+03 CH3O2+C3H6O-K2=CH3O2H+C3H5O-R1K2 3.010E+12 0.00 1.938E+04 C3H5O-R1K2=CH3+C2H2O-K1D1 2.000E+14 0.00 3.100E+04 C2H4O-Al1+CH3=>C3H6O-K2+H 1.660E+10 0.00 1.240E+04! LIU1968 CH3+C2H3O-R1K1=>C3H6O-K2 4.042E+15 -0.80 0.00E+00! NIST C2H3O-R1K1+C2H4O-Al1=>C3H6O-K2 +HCO 2.042E+11 0.00 0.00E+00! NIST C3H7-R2+O=>C3H6O-K2+H 4.820E+13 0.00 0.00E+00! NIST !------------------------------------------------------------------------------- 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 ! UNTERSUCHUNGEN DER GESCHWINDIGKEIT, REAKTIONSPRODUKTE UND MECHANISMEN VON ELEMENTARREAKTIONEN UND DIE ! MODELLIERUNG DER OXIDATION VON KOHLENWASSERSTOFFEN MIT DETAILLIERTEN REAKTIONSMECHANISMEN" ! LI07:LI J., ZHAO Z., KAZAKOV A., CHAOS M., DRYER F.L., SCIRE J. INT. J. CHEM. 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