!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Mecanisme complet de Peters pour le propane ! ! Ref. : ! Peters and Rogg (eds.) ! Reduced Kinetics Mechanisms for Aplications in Combustion Systems, ! Springer-Verlag (1992). ! ! ! Received 10.2.95 from Nasser Darabiha ! ! The following corrections were done to fit the scheme to the one in the ! book ! ! - third body efficiency for O2 added ! - coefficients of Eq. 48 corrected ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ELEMENTS O H C N END SPECIES C3H8 C3H3 O H OH CO H2 O2 H2O HO2 H2O2 CH CH2 CH3 CH4 C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H6 I*C3H7 N*C3H7 CO2 HCO CH2O C2HO C3H4 C3H5 N2 END REACTIONS JOULES/MOLE !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! H2-O2-CO mechanism !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! O2+H = OH+O 2.E14 0. 70.3E3 !1f REV/1.568E13 0. 3.52E3/ !1b H2+O = OH+H 5.06E4 2.67 26.3E3 !2f REV/2.222E4 2.67 18.29E3/ !2b H2+OH = H2O+H 1.E8 1.60 13.80E3 !3f REV/4.312E8 1.6 76.46E3/ !3b OH+OH = H2O+O 1.5E9 1.14 0.42E3 !4f REV/1.473E10 1.14 71.09E3/ !4b O2+H+M = HO2+M 2.3E18 -0.8 0. !5f REV/3.19E18 -0.8 195.39E3/ !5b CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ HO2+H => OH+OH 1.5E14 0.0 4.20E3 !6 HO2+H => H2+O2 2.5E13 0.0 2.90E3 !7 HO2+OH => H2O+O2 6.E13 0. 0. !8 HO2+H =>H2O+O 3.E13 0.0 7.20E3 !9 HO2+O => OH+O2 1.8E13 0.0 -1.70E3 !10 HO2+HO2 => H2O2+O2 2.5E11 0.0 -5.20E3 !11 OH+OH+M = H2O2+M 3.25E22 -2 0.00 !12f REV/1.692E24 -2. 202.29E3/ !12b CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ H2O2+H => H2O+OH 1.E13 0.0 15.E3 !13 H2O2+OH = H2O+HO2 5.4E12 0.0 4.20E3 !14f REV/1.802E13 0.0 134.75E3/ !14b H+H+M => H2+M 1.8E18 -1. 0.00 !15 CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ OH+H+M => H2O+M 2.2E22 -2. 0.00 !16 CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ O+O+M => O2+M 2.9E17 -1. 0.00 !17 CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ CO+OH = CO2+H 4.4E6 1.5 -3.1E3 !18f REV/4.956E8 1.5 89.76E3/ !18b !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C1 mechanism !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CH+O2 => HCO+O 3.E13 0.0 0.0 !19 CO2+CH => HCO+CO 3.4E12 0.0 2.90E3 !20 HCO+H => CO+H2 2.E14 0.0 0.0 !21 HCO+OH => CO+H2O 1.E14 0.0 0.0 !22 HCO+O2 => CO+HO2 3.E12 0.0 0.0 !23 HCO+M = CO+H+M 7.1E14 0.0 70.30E3 !24f REV/1.136E15 0.00 9.97E3/ !24b CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ CH2+H = CH+H2 8.4E9 1.5 1.4E3 !25f REV/5.83E9 1.5 13.08E3/ !25b CH2+O => CO+H+H 8.E13 0.0 0.0 !26 CH2+O2 => CO+OH+H 6.5E12 0.0 6.30E3 !27 CH2+O2 => CO2+H+H 6.5E12 0.00 6.30E3 !28 CH2O+H => HCO+H2 2.5E13 0.0 16.70E3 !29 CH2O+O => HCO+OH 3.5E13 0.0 14.60E3 !30 CH2O+OH => HCO+H2O 3.E13 0.00 5.00E3 !31 CH2O+M => HCO+H+M 1.4E17 0.00 320.0E3 !32 CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ CH3+H = CH2+H2 1.8E14 0.00 63.00E3 !33f REV/3.68E13 0.00 44.30E3/ !33b CH3+H(+M) => CH4(+M) 2.108E14 0.00 0.00 !34 LOW/6.257E23 -1.80 0.00/ TROE /0.577 1.E-50 2370./ CH3+O => CH2O+H 7.E13 0.00 0.00 !35 CH3+CH3(+M) => C2H6(+M) 3.613E13 0.00 0.00 !36 LOW/1.27E41 -7. 11.56E3/ TROE/0.62 73. 1180./ CH3+O2 => CH2O+OH 3.4E11 0.00 37.40E3 !37 !!!!!!!!!!! CH4+H = CH3+H2 2.2E4 3.0 36.60E3 !38f REV/8.391E2 3.0 34.56E3/ !38b CH4+O => CH3+OH 1.2E7 2.1 31.90E3 !39 CH4+OH = CH3+H2O 1.6E6 2.10 10.30E3 !40f REV/2.631E5 2.10 70.92E3/ !40b !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C2 mechanism !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C2H+H2 = C2H2+H 1.1E13 0.00 12.0E3 !41f REV/5.27E13 0.00 119.95E3/ !41b C2H+O2 => C2HO+O 5.E13 0.00 6.30E3 !42 C2HO+H = CH2+CO 3.E13 0.00 0.00 !43f REV/2.361E12 0.00 -29.39E3/ !43b C2HO+O => CO+CO+H 1.E14 0.00 0.00 !44 C2H2+O => CH2+CO 4.1E8 1.50 7.10E3 !45 C2H2+O => C2HO+H 4.3E14 0.00 50.70E3 !46 C2H2+OH = C2H+H2O 1.E13 0.00 29.30E3 !47f REV/9.E12 0.00 -15.98E3/ !47b C2H2+CH =>C3H3 2.1E14 0.00 -0.50 !48 C2H3+H => C2H2+H2 3.E13 0.00 0.00 !49 C2H3+O2 => C2H2+HO2 5.4E11 0.00 0.00 !50 C2H3(+M) =>C2H2+H(+M) 2.E14 0.00 166.29E3 !51f LOW/1.187E42 -7.5 190.40E3/ TROE/0.65 1.E50 1.E-50/ C2H2+H(+M) =>C2H3(+M) 1.053E14 0.00 3.39E3 !51b LOW/0.6249555E42 -7.5 27.5E3/ TROE/0.65 1.E50 1.E-50/ C2H4+H = C2H3+H2 1.5E14 0.00 42.70E3 !52f REV/9.6E12 0.00 32.64E3/ !52b C2H4+O =>CH3+CO+H 1.6E9 1.20 3.10E3 !53 C2H4+OH = C2H3+H2O 3.E13 0.00 12.60E3 !54f REV/8.283E12 0.00 65.2E3/ !54b C2H4+M =>C2H2+H2+M 2.5E17 0.00 319.80E3 !55 CH4/6.5/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ C2H5+H = CH3+CH3 3.E13 0.00 0.00 !56f REV/3.547E12 0.00 49.68E3/ !56b C2H5+O2 => C2H4+HO2 2.E12 0.00 20.90E3 !57 C2H5(+M) => C2H4+H(+M) 1.3E13 0.00 167.E3 !58f LOW/1.E16 0.00 126.E3/ TROE/0.5 422.8 422.8/ C2H4+H(+M) => C2H5(+M) 2.073E13 0.00 13.61E3 !58b LOW/0.1594615385E16 0. -27.39E3/ TROE/0.5 422.8 422.8/ C2H6+H => C2H5+H2 5.4E2 3.5 21.8E3 !59 C2H6+O => C2H5+OH 3.E7 2. 21.40E3 !60 C2H6+OH =>C2H5+H2O 6.3E6 2. 2.7E3 !61 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! C3 mechanism !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C3H3+O2 =>C2HO+CH2O 6.E12 0. 0. !62 C3H3+O=>C2H3+CO 3.8E13 0. 0. !63 C3H4 = C3H3+H 5.E14 0. 370.0E3 !64f REV/1.7E13 0. 19.88E3/ !64b C3H4+O=>C2H2+CH2O 1.E12 0. 0. !65 C3H4+O=>C2H3+HCO 1.E12 0.0 0.0 !66 C3H4+OH=>C2H3+CH2O 1.E12 0.0 0.0 !67 C3H4+OH=>C2H4+HCO 1.E12 0. 0. !68 C3H5=C3H4+H 3.98E13 0.0 293.10E3 !69f REV/1.267E13 0. 32.48E3/ !69b C3H5+H=>C3H4+H2 1.E13 0. 0. !70 C3H6=C2H3+CH3 3.15E15 0.0 359.3E3 !71f REV/2.511E12 0. -34.69E3/ !71b C3H6+H=>C3H5+H2 5.E12 0. 6.3E3 !72 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Decomposition thermique des 2 radicaux propyls !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! N*C3H7=>C2H4+CH3 9.6E13 0. 129.8E3 !73 N*C3H7=C3H6+H 1.25E14 0. 154.9E3 !74f REV/4.609E14 0. 21.49E3/ !74b I*C3H7=>C2H4+CH3 6.3E13 0.0 154.5E3 !75 I*C3H7+O2=>C3H6+HO2 1.E12 0.0 20.90E3 !76 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Attaque du propane par radicaux libres H,O,OH !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C3H8+H=>N*C3H7+H2 1.3E14 0. 40.60E3 !77 C3H8+H=>I*C3H7+H2 1.E14 0. 34.90E3 !78 C3H8+O=>N*C3H7+OH 3.E13 0. 24.10E3 !79 C3H8+O=>I*C3H7+OH 2.6E13 0. 18.70E3 !80 C3H8+OH=>N*C3H7+H2O 3.7E12 0. 6.90E3 !81 C3H8+OH=>I*C3H7+H2O 2.8E12 0. 3.60E3 !82 END