* NOTE : the program reading this file was changed JUNE 2005 * this file must be reformatted occording to new rules. See * example in 'cycjenk.dat' * * * the reaction starts with the keyword "REAC". The number after * the keyword "REAC" gives the number of lines to read for the * given reaction. * * this file is read up to the keyword END. * Comment line (* as first character) can be placed before the keyword * REAC (as many as needed) but not in the "reaction block". * * format is as follow: * #species + reactant(or keyword EXTRA,HV,NOTHING) ; arr1 arr2 arr3 & label * * * * * ---------------------- * AROMATIC CHEMISTRY * ---------------------- * ************** BENZENE + OH SAPRC 99 REAC 7 #benzene + HO ; 2.470E-12 0.0 2.068E+02 & HO2 0.236 CHOCHO 0.207 #ro2r_operator 0.764 #phenol 0.236 #aro_frag1 0.764 #carbonloss 1.114 * ************** TOLUENE + OH SAPRC 99 REAC 12 #toluene + HO ; 1.810E-12 0.0 -3.548E+02 & HO2 0.234 CHOCHO 0.116 CH3COCHO 0.135 #ro2r_operator 0.758 #ro2n_operator 0.008 #cresol 0.234 #benzaldehyde 0.085 #aro_frag1 0.460 #aro_frag2 0.156 #aro_frag3 0.057 #carbonloss 1.177 * ************** m-XYLENE + OH SAPRC 99 REAC 12 #m_xylene + HO ; 2.360E-11 0.0 0.000E+00 & HO2 0.210 CHOCHO 0.107 CH3COCHO 0.335 #ro2r_operator 0.782 #ro2n_operator 0.008 #cresol 0.210 #benzaldehyde 0.037 #aro_frag1 0.347 #aro_frag2 0.290 #aro_frag3 0.108 #carbonloss 1.626 * ************** o-XYLENE + OH SAPRC 99 REAC 13 #o_xylene + HO ; 1.370E-11 0.0 0.000E+00 & HO2 0.161 CHOCHO 0.084 CH3COCHO 0.238 CH3COCOCH3 0.139 #ro2r_operator 0.831 #ro2n_operator 0.008 #cresol 0.161 #benzaldehyde 0.054 #aro_frag1 0.572 #aro_frag2 0.060 #aro_frag3 0.145 #carbonloss 1.696 * ************** p-XYLENE + OH SAPRC 99 REAC 11 #p_xylene + HO ; 1.430E-11 0.0 0.000E+00 & HO2 0.188 CHOCHO 0.195 CH3COCHO 0.112 #ro2r_operator 0.804 #ro2n_operator 0.008 #cresol 0.188 #benzaldehyde 0.083 #aro_frag1 0.709 #aro_frag3 0.012 #carbonloss 2.433 * ************** 124-trimethylbenzene + OH SAPRC 99 REAC 12 #124_trimethylbenzene + HO ; 3.250E-11 0.0 0.000E+00 & HO2 0.186 CHOCHO 0.063 CH3COCHO 0.364 CH3COCOCH3 0.079 #ro2r_operator 0.804 #ro2n_operator 0.010 #cresol 0.186 #benzaldehyde 0.044 #aro_frag1 0.733 #aro_frag3 0.027 #carbonloss 2.729 * ************** 135-trimethylbenzene + OH SAPRC 99 REAC 11 #135_trimethylbenzene + HO ; 5.750E-11 0.0 0.000E+00 & HO2 0.186 CH3COCHO 0.621 #ro2r_operator 0.804 #ro2n_operator 0.010 #cresol 0.186 #benzaldehyde 0.025 #aro_frag1 0.569 #aro_frag2 0.097 #aro_frag3 0.114 #carbonloss 2.269 * ************** 123-trimethylbenzene + OH SAPRC 99 REAC 13 #123_trimethylbenzene + HO ; 3.270E-11 0.0 0.000E+00 & HO2 0.186 CHOCHO 0.065 CH3COCHO 0.166 CH3COCOCH3 0.383 #ro2r_operator 0.804 #ro2n_operator 0.010 #cresol 0.186 #benzaldehyde 0.044 #aro_frag1 0.533 #aro_frag2 0.077 #aro_frag3 0.149 #carbonloss 1.908 * ************** styrene +OH, O3 and NO3 SAPRC 99 REAC 6 #styrene + HO ; 5.800E-11 0.0 0.000E+00 & CH2O 0.870 #ro2r_operator 0.870 #ro2n_operator 0.130 #benzaldehyde 0.870 #carbonloss 0.260 * REAC 6 #styrene + O3 ; 1.710E-17 0.0 0.000E+00 & CH2O 0.400 CHO(OH) 0.600 CH3CH2CO(OH) 0.400 #benzaldehyde 0.600 #carbonloss 1.600 * REAC 10 #styrene + NO3 ; 1.510E-13 0.0 0.000E+00 & NO2 0.220 CH2O 0.220 CH3CH2CH(ONO2)CH2CH2CH3 0.650 #ro2r_operator 0.650 #ro2n_operator 0.130 #r2o2_operator 0.220 #benzaldehyde 0.220 #carbonloss 1.560 #nitrogenloss 0.130 * ************** npropylbenzene SAPRC 99 REAC 11 #npropylbenzene + HO ; 6.000E-12 0.0 0.000E+00 & HO2 0.190 CHOCHO 0.094 CH3COCHO 0.109 CH3CH2CH2CH2COCH3 0.239 #ro2r_operator 0.786 #ro2n_operator 0.024 #cresol 0.190 #aro_frag1 0.498 #aro_frag3 0.049 #carbonloss 3.340 * ************** ethyl benzene SAPRC 99 REAC 11 #ethylbenzene + HO ; 7.100E-12 0.0 0.000E+00 & HO2 0.190 CH3CH2CH2CH2COCH3 0.239 CHOCHO 0.094 CH3COCHO 0.109 #ro2r_operator 0.786 #ro2n_operator 0.024 #cresol 0.190 #aro_frag1 0.498 #aro_frag3 0.049 #carbonloss 2.340 * ************* i_butylbenzene (chemistry from sec_butyl benzene SAPRC 99) REAC 11 #i_butylbenzene + HO ; 6.000E-12 0.0 0.000E+00 & HO2 0.190 CH3CH2CH2CH2COCH3 0.239 CHOCHO 0.094 CH3COCHO 0.109 #ro2r_operator 0.786 #ro2n_operator 0.024 #cresol 0.190 #aro_frag1 0.498 #aro_frag3 0.049 #carbonloss 4.340 * ************** 1ethyl,3ethyl benzene + OH (chemistry from m-XYLENE SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number REAC 12 #1ethyl3ethylbenzene + HO ; 2.360E-11 0.0 0.000E+00 & HO2 0.210 CHOCHO 0.107 CH3COCHO 0.335 #ro2r_operator 0.782 #ro2n_operator 0.008 #cresol 0.210 #benzaldehyde 0.037 #aro_frag1 0.347 #aro_frag2 0.290 #aro_frag3 0.108 #carbonloss 1.626 * ************** 1methyl,3ethyl benzene + OH (chemistry from m-XYLENE SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number ************** k from recommendation of Calvert 2002 ************** "the Mechanisms of atmospheric oxidation of aromatic HC" REAC 12 #1methyl3ethylbenzene + HO ; 1.860E-11 0.0 0.000E+00 & HO2 0.210 CHOCHO 0.107 CH3COCHO 0.335 #ro2r_operator 0.782 #ro2n_operator 0.008 #cresol 0.210 #benzaldehyde 0.037 #aro_frag1 0.347 #aro_frag2 0.290 #aro_frag3 0.108 #carbonloss 1.626 * ************** 1ethyl,2ethyl benzene + OH (chemistry from o-xylene SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number REAC 13 #1ethyl2ethylbenzene + HO ; 1.370E-11 0.0 0.000E+00 & HO2 0.161 CHOCHO 0.084 CH3COCHO 0.238 CH3COCOCH3 0.139 #ro2r_operator 0.831 #ro2n_operator 0.008 #cresol 0.161 #benzaldehyde 0.054 #aro_frag1 0.572 #aro_frag2 0.060 #aro_frag3 0.145 #carbonloss 1.696 * ************** #o_ethyltoluene + OH SAPRC 99 (products from o-xylene SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number ************** k from recommendation of Calvert 2002 ************** "the Mechanisms of atmospheric oxidation of aromatic HC" REAC 13 #o_ethyltoluene + HO ; 1.190E-11 0.0 0.000E+00 & HO2 0.161 CHOCHO 0.084 CH3COCHO 0.238 CH3COCOCH3 0.139 #ro2r_operator 0.831 #ro2n_operator 0.008 #cresol 0.161 #benzaldehyde 0.054 #aro_frag1 0.572 #aro_frag2 0.060 #aro_frag3 0.145 #carbonloss 1.696 * ************** #p_ethyltoluene + OH SAPRC 99 (products from p-xylene SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number ************** k from recommendation of Calvert 2002 ************** "the Mechanisms of atmospheric oxidation of aromatic HC" REAC 11 #p_ethyltoluene + HO ; 1.180E-11 0.0 0.000E+00 & HO2 0.188 CHOCHO 0.195 CH3COCHO 0.112 #ro2r_operator 0.804 #ro2n_operator 0.008 #cresol 0.188 #benzaldehyde 0.083 #aro_frag1 0.709 #aro_frag3 0.012 #carbonloss 2.433 * ************* #1_methyl3_ipropylbenzene (chemistry from sec_butyl benzene SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number REAC 11 #1_methyl3_ipropylbenzene + HO ; 6.000E-12 0.0 0.000E+00 & HO2 0.190 CH3CH2CH2CH2COCH3 0.239 CHOCHO 0.094 CH3COCHO 0.109 #ro2r_operator 0.786 #ro2n_operator 0.024 #cresol 0.190 #aro_frag1 0.498 #aro_frag3 0.049 #carbonloss 4.440 * ******* p-tolualdehyde (chemistry from benzaldehyde SAPRC99) * WARNING : emissions rate must be corrected because of the difference of C * number * REAC 2 #p_tolualdehyde + HO ; 1.290E-11 0.0 0.000E+00 & #benzylacylperoxy 1.000 * REAC 2 #p_tolualdehyde + HV ; 1.000E+00 0.0 0.000E+00 & 14 #carbonloss 7.000 * REAC 3 #p_tolualdehyde + NO3 ; 1.400E-12 0.0 1.872E+03 & HNO3 1.000 #benzylacylperoxy 1.000 * ********* indane (chemistry from tetralin SAPRC 99) * WARNING : emissions rate must be corrected because of the difference of C * number ************** k from recommendation of Calvert 2002 ************** "the Mechanisms of atmospheric oxidation of aromatic HC" * REAC 11 #indane + HO ; 1.9E-11 0.0 0.000E+00 & HO2 0.600 #ro2r_operator 0.108 #ro2n_operator 0.129 CH3CH2CO(OO.) 0.163 CHOCHO 0.084 #phenol 0.600 #aro_frag1 0.016 #aro_frag2 0.046 #aro_frag3 0.046 #carbonloss 4.445 * * -------------------------------------------------------- * SECONDARY AROMATIC CHEMISTRY (phenol, cresol, DCB, ...) * -------------------------------------------------------- * * ****** phenol * REAC 5 #phenol + HO ; 2.630E-11 0.0 0.000E+00 & CHOCHO 0.230 #phenoxy 0.240 #ro2r_operator 0.760 #carbonloss 4.100 * REAC 3 #phenol + NO3 ; 3.780E-12 0.0 0.000E+00 & HNO3 1.000 #phenoxy 1.000 * ****** cresol * REAC 5 #cresol + HO ; 4.200E-11 0.0 0.000E+00 & CH3COCHO 0.230 #phenoxy 0.240 #ro2r_operator 0.760 #carbonloss 4.870 * REAC 4 #cresol + NO3 ; 1.370E-11 0.0 0.000E+00 & HNO3 1.000 #phenoxy 1.000 #carbonloss 1.000 * ******* benzaldehyde * REAC 2 #benzaldehyde + HO ; 1.290E-11 0.0 0.000E+00 & #benzylacylperoxy 1.000 * REAC 2 #benzaldehyde + HV ; 1.000E+00 0.0 0.000E+00 & 14 #carbonloss 7.000 * REAC 3 #benzaldehyde + NO3 ; 1.400E-12 0.0 1.872E+03 & HNO3 1.000 #benzylacylperoxy 1.000 * * ******* benzylacylperoxy * REAC 2 #benzylacylperoxy + NO2 ; 0.330E-08 -1.0 0.000E+00 & #peroxybenzylnitrate 1.000 * REAC 3 #peroxybenzylnitrate + NOTHING ; 7.900E+16 0.0 1.400E+04 & NO2 1.000 #benzylacylperoxy 1.000 * REAC 5 #benzylacylperoxy + NO ; 0.810E-11 0.0 -2.700E+02 & CO2 1.000 NO2 1.000 #phenoxy 1.000 #r2o2_operator 1.000 * REAC 5 #benzylacylperoxy + HO2 ; 0.640E-12 0.0 -9.250E+02 & CH3CH2CO(OOH) 0.800 CH3CH2CO(OH) 0.200 O3 0.800 #carbonloss 4.000 * REAC 5 #benzylacylperoxy + NO3 ; 5.000E-12 0.0 0.000E+00 & NO2 1.000 CO2 1.000 #phenoxy 1.000 #r2o2_operator 1.000 * REAC 8 #benzylacylperoxy + CH3(OO.) ; 1.000E-11 0.0 0.000E+00 & CH3(O.) 0.680 CO2 0.680 CH3CH2CO(OH) 0.320 CH2O 0.320 #phenoxy 0.680 #r2o2_operator 0.680 #carbonloss 1.280 * REAC 6 #benzylacylperoxy + PERO1 ; 1.000E-11 0.0 0.000E+00 & CO2 0.800 CH3CH2CO(OH) 0.200 #phenoxy 0.800 #r2o2_operator 0.800 #carbonloss 0.800 * REAC 6 #benzylacylperoxy + PERO2 ; 1.000E-11 0.0 0.000E+00 & CO2 0.750 CH3CH2CO(OH) 0.250 #phenoxy 0.750 #r2o2_operator 0.750 #carbonloss 1.000 * REAC 6 #benzylacylperoxy + PERO3 ; 1.000E-11 0.0 0.000E+00 & CO2 0.800 CH3CH2CO(OH) 0.200 #phenoxy 0.800 #r2o2_operator 0.800 #carbonloss 0.800 * REAC 6 #benzylacylperoxy + PERO5 ; 1.000E-11 0.0 0.000E+00 & #phenoxy 0.650 #r2o2_operator 0.650 CO2 0.650 CH3CH2CO(OH) 0.350 #carbonloss 1.400 * REAC 6 #benzylacylperoxy + PERO6 ; 1.000E-11 0.0 0.000E+00 & CO2 0.650 CH3CH2CO(OH) 0.350 #phenoxy 0.650 #r2o2_operator 0.650 #carbonloss 1.400 * REAC 4 #benzylacylperoxy + PERO9 ; 0.500E-11 0.0 -5.000E+02 & CO2 1.000 #phenoxy 1.000 #r2o2_operator 1.000 * ******* aro fragment 1 * REAC 4 #aro_frag1 + HO ; 5.000E-11 0.0 0.000E+00 & CO 1.000 CH3CH2CHO 1.000 #ro2r_operator 1.000 * REAC 6 #aro_frag1 + O3 ; 2.000E-18 0.0 0.000E+00 & HO2 1.500 HO 0.500 CO 1.500 CO2 0.500 CHOCHO 1.000 * ******* aro fragment 2 * REAC 4 #aro_frag2 + HO ; 5.000E-11 0.0 0.000E+00 & #r2o2_operator 1.000 CH3CH2CHO 1.000 CH3CO(OO.) 1.000 * REAC 9 #aro_frag2 + HV ; 1.000E+00 0.0 0.000E+00 & 12 HO2 0.500 CO 1.000 CHOCHO 0.500 CH3COCHO 0.500 CH3CO(OO.) 0.500 #ro2r_operator 1.000 #r2o2_operator 1.000 #carbonloss 0.500 * ******* aro fragment 3 * REAC 4 #aro_frag3 + HO ; 5.000E-11 0.0 0.000E+00 & #r2o2_operator 1.000 CH3CH2CHO 1.000 CH3CO(OO.) 1.000 * REAC 9 #aro_frag3 + HV ; 1.000E+00 0.0 0.000E+00 & 13 HO2 0.500 CO 1.000 CH3CO(OO.) 0.500 CHOCHO 0.500 CH3COCHO 0.500 #ro2r_operator 1.000 #r2o2_operator 1.000 #carbonloss 0.500 * ******* phenoxy * REAC 2 #phenoxy + NO2 ; 2.300E-11 0.0 -1.510E+02 & #nitrophenol 1.000 * REAC 2 #phenoxy + HO2 ; 1.900E-13 0.0 -1.298E+03 & #phenol 1.000 * REAC 2 #phenoxy + NOTHING ; 1.000E-03 0.0 0.000E+00 & #phenol 1.000 * ******* nitrophenol * REAC 3 #nitrophenol + NO3 ; 3.780E-12 0.0 0.000E+00 & HNO3 1.000 #nitrophenoxy 1.000 * REAC 3 #nitrophenoxy + NO2 ; 2.300E-11 0.0 -1.510E+02 & #nitrogenloss 2.000 #carbonloss 6.000 * REAC 2 #nitrophenoxy + HO2 ; 1.900E-13 0.0 -1.298E+03 & #nitrophenol 1.000 * REAC 2 #nitrophenoxy + NOTHING ; 1.000E-03 0.0 0.000E+00 & #nitrophenol 1.000 * * ---------------------- * ALKYNE CHEMISTRY * ---------------------- * REAC 8 #acetylene + HO ; 9.400E-12 0.0 7.000E+02 & HO 0.603 HO2 0.297 CO 0.393 CH2O 0.096 CHOCHO 0.607 CHO(OH) 0.297 #ro2r_operator 0.100 * REAC 5 #acetylene + HO ; 2.000E-14 0.0 4.398E+03 & HO 0.500 HO2 1.500 CO 1.500 CO2 0.500 * * * -------------------------- * >= C10 ALKANES CHEMISTRY * -------------------------- * WARNING : emissions rate must be corrected because of the difference of C * number * *********** n_decane (products from n_nonane/ k n_decane Atkinson 97) REAC 5 #n_decane + HO ; 3.13E-17 2. -416. & ktot nonane + OH 2.511E-17 2.0 -447. CH3CH2CH2CH2CH2CH2CH2CH(OO.)CH3 0.245 CH3CH2CH2CH2CH2CH2CH(OO.)CH2CH3 0.302 CH3CH2CH2CH2CH2CH(OO.)CH2CH2CH3 0.302 CH3CH2CH2CH2CH(OO.)CH2CH2CH2CH3 0.151 * *********** 3_4_dimethyloctane (products from 2_4 dimethyl heptane /k measured for 2,6 dimethyl octane Carter 99) * REAC 6 #3_4_dimethyloctane + HO ; 1.29E-11 0.0 0.000E+00 & CH3CH2CH2CH(CH3)CH2C(OO.)(CH3)CH3 0.258 CH3CH2CH2CH(CH3)CH(OO.)CH(CH3)CH3 0.151 CH3CH(CH3)CH2C(OO.)(CH3)CH2CH2CH3 0.317 CH3CH(CH3)CH2CH(CH3)CH(OO.)CH2CH3 0.151 CH3CH(CH3)CH2CH(CH3)CH2CH(OO.)CH3 0.123 * *********** n_undecane (products from n_nonane/ k n_undecane Atkinson 97) REAC 5 #n_undecane + HO ; 1.29E-11 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH2CH2CH(OO.)CH3 0.245 CH3CH2CH2CH2CH2CH2CH(OO.)CH2CH3 0.302 CH3CH2CH2CH2CH2CH(OO.)CH2CH2CH3 0.302 CH3CH2CH2CH2CH(OO.)CH2CH2CH2CH3 0.151 * ************ 2_methyldecane (products from n_nonane/k estimated with Kwok and Atkinson 95 method) REAC 5 #2_methyldecane + HO ; 1.25E-11 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH2CH2CH(OO.)CH3 0.245 CH3CH2CH2CH2CH2CH2CH(OO.)CH2CH3 0.302 CH3CH2CH2CH2CH2CH(OO.)CH2CH2CH3 0.302 CH3CH2CH2CH2CH(OO.)CH2CH2CH2CH3 0.151 * ************* n_dodecane (products from n_nonane/ k n_dodecane Atkinson 97) REAC 5 #n_dodecane + HO ; 1.39E-11 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH2CH2CH(OO.)CH3 0.245 CH3CH2CH2CH2CH2CH2CH(OO.)CH2CH3 0.302 CH3CH2CH2CH2CH2CH(OO.)CH2CH2CH3 0.302 CH3CH2CH2CH2CH(OO.)CH2CH2CH2CH3 0.151 * ************ 2 decene (products from 2_octene) * k OH (k estimated with Kwok and Atkinson 95 method for H-atom abstractions * and with Peeters 97 method for addition on the double bond) REAC 3 #2_decene + HO ; 0.682E-10 0.0 0. & CH3CH2CH2CH2CH2CH(OH)CH(OO.)CH3 0.500 CH3CH2CH2CH2CH2CH(OO.)CH(OH)CH3 0.500 * * k estimated with SAPRC99 method(-CH=CH-) REAC 13 #2_decene + O3 ; 1.15E-16 0.0 0. & CH3CH2CH2CH2CH2CHO 0.50 CH3CO(OH) 0.17 CO2 0.07 CH4 0.07 CO 0.26 HO 0.26 CH3(OO.) 0.26 CH3CHO 0.50 CH3CH2CH2CH2CH2CO(OH) 0.42 CO 0.08 HO 0.08 CH3CH2CH2CH2CH2(OO.) 0.08 * * (k estimated with SAPRC99 method for -CH=CH-) REAC 3 #2_decene + NO3 ; 0.370E-12 0.0 0. & CH3CH2CH2CH2CH2CH(ONO2)CH(OO.)CH3 0.500 CH3CH2CH2CH2CH2CH(OO.)CH(ONO2)CH3 0.500 * * ---------------------- * TERPENE CHEMISTRY * ---------------------- * * ******* limonene * REAC 6 #limonene + HO ; 3.190E-11 0.0 -5.000E+02 & CH3CH2CHO 0.750 #ro2r_operator 0.750 #ro2n_operator 0.250 #r2o2_operator 0.500 #carbonloss 6.250 * REAC 10 #limonene + O3 ; 3.710E-15 0.0 8.700E+02 & HO 0.700 CH2O 0.058 CH3CO(OO.) 0.482 CH3CH2CO(OO.) 0.058 CH3CH2CHO 0.482 CH3CH2CO(OH) 0.300 #ro2n_operator 0.161 #r2o2_operator 0.539 #carbonloss 5.492 * REAC 7 #limonene + NO3 ; 1.220E-11 0.0 0.000E+00 & NO2 0.750 CH3CH2CHO 0.750 #ro2n_operator 0.250 #r2o2_operator 0.750 #carbonloss 6.250 #nitrogenloss 0.250 * * ******* alpha pinene * REAC 6 #alphapinene + HO ; 1.210E-11 0.0 -4.440E+02 & CH3CH2CHO 0.750 #ro2r_operator 0.750 #ro2n_operator 0.250 #r2o2_operator 0.500 #carbonloss 6.250 * REAC 14 #alphapinene + O3 ; 1.010E-15 0.0 7.322E+02 & HO 0.700 CO 0.051 CH2O 0.339 CH3CH2CO(OO.) 0.298 CH3CH2CHO 0.218 CH3COCH3 0.345 CHOCHO 0.002 CH3COCOCH3 0.081 CH3CH2CO(OH) 0.300 #ro2r_operator 0.081 #ro2n_operator 0.321 #r2o2_operator 1.375 #carbonloss 3.873 * REAC 7 #alphapinene + NO3 ; 1.190E-12 0.0 -4.900E+02 & NO2 0.750 CH3CH2CHO 0.750 #ro2n_operator 0.250 #r2o2_operator 0.750 #carbonloss 6.250 #nitrogenloss 0.250 * * ******* beta pinene * REAC 7 #betapinene + HO ; 2.38E-11 0.0 -3.57E+02 & CH2O 0.750 CH3CH2CH2CH2COCH3 0.750 #ro2r_operator 0.750 #ro2n_operator 0.250 #r2o2_operator 0.500 #carbonloss 3.250 * REAC 12 #betapinene + O3 ; 1.01E-15 0.0 1.254E+03 & HO 0.340 HO2 0.090 CO 0.375 CO2 0.100 CH2O 0.250 CH3CH2CO(OO.) 0.200 CH3CH2CH2CH2COCH3 0.750 CHO(OH) 0.280 #ro2n_operator 0.050 #r2o2_operator 0.200 #carbonloss 3.595 * REAC 7 #betapinene + NO3 ; 2.51E-12 0.0 0.000E+00 & CH3CH2CH(ONO2)CH2CH2CH3 0.750 #ro2r_operator 0.750 #ro2n_operator 0.250 #r2o2_operator 0.750 #carbonloss 4.000 #nitrogenloss 0.250 * * * ---------------------- * CYCLO-ALKANE CHEMISTRY * ---------------------- * * ******* cyclohexane (SAPRC 99) * *REAC 7 *#cyclohexane + HO ; 2.88E-17 2.0 -3.090E+02 & *CH3CH2CHO 0.203 *CH3CH2CH2CH2COCH3 0.598 *#ro2r_operator 0.801 *#ro2n_operator 0.199 *#r2o2_operator 0.474 *#carbonloss 0.610 * ******* methyl cyclohexane (SAPRC 99) * *REAC 9 *#methylcyclohexane + HO ; 1.00E-11 0.0 0.000E+00 & *CH2O 0.011 *CH3CHO 0.002 *CH3CH2CHO 0.457 *CH3CH2CH2CH2COCH3 0.209 *#ro2r_operator 0.662 *#ro2n_operator 0.338 *#r2o2_operator 1.149 *#carbonloss 2.335 * ******* 1-4 diethyl cyclohexane (SAPRC 99) * *REAC 10 *#1_4diethylcyclohexane + HO ; 1.55E-11 0.0 0.000E+00 & *#ro2r_operator 0.509 *#ro2n_operator 0.489 *#r2o2_operator 1.230 *CH3CH2CO(OO.) 0.002 *CH2O 0.021 *CH3CHO 0.226 *CH3CH2CHO 0.334 *CH3CH2CH2CH2COCH3 0.209 *#carbonloss 4.330 * ******* cyclohexene (SAPRC 99) * *REAC 5 *#cyclohexene + HO ; 1.26E-11 0.0 -5.000E+02 & *CH3CH2CHO 0.904 *#ro2r_operator 0.904 *#ro2n_operator 0.096 *#carbonloss 2.711 * *REAC 3 *#cyclohexene + O3 ; 2.88E-15 0.0 1.063E+03 & *CH3CH2CHO 1.000 *#carbonloss 3.000 * *REAC 9 *#cyclohexene + NO3 ; 1.05E-12 0.0 1.741E+02 & *NO2 0.297 *CH3CH2CHO 0.342 *CH3CH2CH(ONO2)CH2CH2CH3 0.495 *#ro2r_operator 0.540 *#ro2n_operator 0.163 *#r2o2_operator 0.402 *#carbonloss 1.026 *#nitrogenloss 0.209 * ******* cycloheptane (products from heptane chemistry / k from SAPRC99)** * REAC 4 #cyclo_heptane + HO ; 1.30E-11 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH(OO.)CH3 0.352 CH3CH2CH2CH2CH(OO.)CH2CH3 0.432 CH3CH2CH2CH(OO.)CH2CH2CH3 0.216 * ******* methylcyclohexane (products from heptane chemistry / k from SAPRC99)** * REAC 4 #methylcyclohexane + HO ; 1.00E-11 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH(OO.)CH3 0.352 CH3CH2CH2CH2CH(OO.)CH2CH3 0.432 CH3CH2CH2CH(OO.)CH2CH2CH3 0.216 * ******* cyclohexane (products from hexane chemistry / k from SAPRC99)** * REAC 4 #cyclohexane + HO ;2.88E-17 2.0 -3.090E+02 & CH3CH2CH2CH2CH2CH2(OO.) 0.061 CH3CH2CH2CH2CH(OO.)CH3 0.421 CH3CH2CH2CH(OO.)CH2CH3 0.518 * ******* methylcyclopentane (products from hexane chemistry / k from SAPRC99)** * REAC 4 #methylcyclopentane + HO ; 5.68E-12 0.0 0.000E+00 & CH3CH2CH2CH2CH2CH2(OO.) 0.061 CH3CH2CH2CH2CH(OO.)CH3 0.421 CH3CH2CH2CH(OO.)CH2CH3 0.518 * ******* 1-4 diethyl cyclohexane (products from 2,4-dimethyl_heptane chemistry / k from SAPRC99)** * WARNING : emissions rate must be corrected because of the difference of C * number * REAC 6 #1_4diethylcyclohexane + HO ; 1.55E-11 0.0 0.000E+00 & CH3CH2CH2CH(CH3)CH2C(OO.)(CH3)CH3 0.258 CH3CH2CH2CH(CH3)CH(OO.)CH(CH3)CH3 0.151 CH3CH(CH3)CH2C(OO.)(CH3)CH2CH2CH3 0.317 CH3CH(CH3)CH2CH(CH3)CH(OO.)CH2CH3 0.151 CH3CH(CH3)CH2CH(CH3)CH2CH(OO.)CH3 0.123 * ******* cyclopentene (products from 2_pentene chemistry / k from SAPRC99)** * REAC 3 #cyclopentene + HO ; 1.25E-11 0.0 -4.982E+02 & CH3CH2CH(OH)CH(OO.)CH3 0.500 CH3CH(OH)CH(OO.)CH2CH3 0.500 * REAC 11 #cyclopentene + O3 ; 1.80E-15 0.0 3.522E+02 & CH3CH2CHO 0.500 CH3CO(OH) 0.17 CO2 0.07 CH4 0.07 CO 0.49 HO 0.49 CH3(OO.) 0.26 CH3CHO 0.5 CH3CH2CO(OH) 0.27 CH3CH2(OO.) 0.23 * REAC 3 #cyclopentene + NO3 ; 5.30E-13 0.0 0.000E+00 & CH3CH2CH(OH)CH(OO.)CH3 0.500 CH3CH(OH)CH(OO.)CH2CH3 0.500 * * ---------------------- * OPERATOR CHEMISTRY * ---------------------- * ************** RO2R chemistry * REAC 3 #ro2r_operator + NO ; 2.700E-12 0.0 -3.598E+02 & NO2 1.00 HO2 1.00 * REAC 3 #ro2r_operator + HO2 ; 2.640E-13 0.0 -1.250E+03 & CH3CH2CH2(OOH) 1.00 #carbonloss -3.00 * REAC 3 #ro2r_operator + NO3 ; 2.300E-12 0.0 0.000E+00 & NO2 1.00 HO2 1.00 * REAC 5 #ro2r_operator + CH3(OO.) ; 0.282E-13 0.0 -8.450E+02 & HO2 0.34 CH3(O.) 0.34 CH2O 0.33 CH3(OH) 0.33 * REAC 2 #ro2r_operator + PERO1 ; 4.340E-14 0.0 -9.000E+02 & HO2 0.46 * REAC 2 #ro2r_operator + PERO2 ; 0.162E-13 0.0 -1.400E+03 & HO2 0.40 * REAC 2 #ro2r_operator + PERO3 ; 0.488E-13 0.0 -1.250E+03 & HO2 0.46 * REAC 2 #ro2r_operator + PERO5 ; 0.183E-11 0.0 4.500E+02 & HO2 0.46 * REAC 2 #ro2r_operator + PERO6 ; 1.680E-14 0.0 -1.300E+03 & HO2 0.30 * REAC 2 #ro2r_operator + PERO9 ; 1.000E-11 0.0 0.000E+00 & HO2 0.65 * ************** RO2R chemistry * REAC 2 #r2o2_operator + NO ; 2.700E-12 0.0 -3.598E+02 & NO2 1.000 * REAC 2 #r2o2_operator + HO2 ; 2.640E-13 0.0 -1.250E+03 & HO2 1.000 * REAC 2 #r2o2_operator + NO3 ; 2.300E-12 0.0 0.000E+00 & NO2 1.000 * REAC 2 #r2o2_operator + CH3(OO.) ; 0.282E-13 0.0 -8.450E+02 & CH3(OO.) 1.000 * REAC 2 #r2o2_operator + PERO1 ; 4.340E-14 0.0 -9.000E+02 & #empty 1.000 * REAC 2 #r2o2_operator + PERO2 ; 0.162E-13 0.0 -1.400E+03 & #empty 1.000 * REAC 2 #r2o2_operator + PERO3 ; 0.488E-13 0.0 -1.250E+03 & #empty 1.000 * REAC 2 #r2o2_operator + PERO5 ; 0.183E-11 0.0 4.500E+02 & #empty 1.000 * REAC 2 #r2o2_operator + PERO6 ; 1.680E-14 0.0 -1.300E+03 & #empty 1.000 * REAC 2 #r2o2_operator + PERO9 ; 1.000E-11 0.0 0.000E+00 & #empty 1.000 * * *************** RO2N chemistry * REAC 2 #ro2n_operator + NO ; 2.700E-12 0.0 -3.598E+02 & CH3CH2CH(ONO2)CH2CH2CH3 1.000 * REAC 3 #ro2n_operator + HO2 ; 2.640E-13 0.0 -1.250E+03 & CH3CH2CH2(OOH) 1.000 #carbonloss 3.000 * REAC 5 #ro2n_operator + NO3 ; 2.300E-12 0.0 0.000E+00 & NO2 1.000 HO2 1.000 CH3CH2COCH3 1.000 #carbonloss 2.000 * REAC 8 #ro2n_operator + CH3(OO.) ; 0.282E-13 0.0 -8.450E+02 & HO2 0.340 CH3CH2COCH3 0.340 CH3(O.) 0.340 CH3CH2CH2CH2COCH3 0.660 CH2O 0.330 CH3(OH) 0.330 #carbonloss 0.680 * REAC 5 #ro2n_operator + PERO1 ; 4.340E-14 0.0 -9.000E+02 & HO2 0.460 CH3CH2COCH3 0.460 CH3CH2CH2CH2COCH3 0.540 #carbonloss 0.920 * REAC 5 #ro2n_operator + PERO2 ; 0.162E-13 0.0 -1.400E+03 & HO2 0.400 CH3CH2COCH3 0.400 CH3CH2CH2CH2COCH3 0.600 #carbonloss 0.800 * REAC 5 #ro2n_operator + PERO3 ; 0.488E-13 0.0 -1.250E+03 & HO2 0.460 CH3CH2COCH3 0.460 CH3CH2CH2CH2COCH3 0.540 #carbonloss 0.920 * REAC 5 #ro2n_operator + PERO5 ; 0.183E-11 0.0 4.500E+02 & HO2 0.460 CH3CH2COCH3 0.460 CH3CH2CH2CH2COCH3 0.540 #carbonloss 0.920 * REAC 5 #ro2n_operator + PERO6 ; 1.680E-14 0.0 -1.300E+03 & HO2 0.300 CH3CH2COCH3 0.300 CH3CH2CH2CH2COCH3 0.700 #carbonloss 0.600 * REAC 5 #ro2n_operator + PERO9 ; 1.000E-11 0.0 0.000E+00 & HO2 0.650 CH3CH2COCH3 0.650 CH3CH2CH2CH2COCH3 0.350 #carbonloss 1.300 END *************************************************************