! ! **************************************************** ! * Hydrocarbon/nitrogen mechanism * ! * Bendtsen, Glarborg, Dam-Johansen * ! * Comb Sci. Tech, in press (1999) * ! **************************************************** ! ELEMENTS H O C N AR END SPECIES H H2 O O2 O3 OH H2O HO2 H2O2 CH CH2 CH2(S) CH3 CH4 CO CO2 HCO HCOO CH2O CH2OH CH2OOH CH3O CH3OH CH3CO CH3HCO CH3CH2O CH3O2 CH3OOH CH3NO CH3NO2 CH3ONO CH3ONO2 H2CNO2 HCN C2H2 C2H3 C2H4 C2H5 C2H6 HCCO HCCOH CH2CO N N2 NO NO2 NO3 HNO HONO HONO2 N2O AR C C2 C2H C2O CH2HCO !CH2OH C2H2OH OCHCHO C2H5CHO C2H5CO NH NH2 NH3 NNH N2H2 H2NO CN C2N2 NCN CH3CN CH2CN H2CN NCO HOCN HNCO HCNO END THERM C2H5 83194H 5C 2 0 0G 300.000 4000.000 1400.00 0 1 0.87349157E+01 0.54537677E-02-0.37647177E-06-0.31297920E-09 0.52844000E-13 2 0.10265269E+05-0.23104086E+02 0.24398923E+01 0.13747212E-01-0.85500653E-06 3 -0.31469924E-08 0.93754355E-12 0.13158588E+05 0.13099146E+02 4 C2H3 83194H 3C 2 0 0G 300.000 4000.000 1400.00 0 1 0.71861677E+01 0.34552682E-02-0.29435373E-06-0.20681942E-09 0.36797774E-13 2 0.32229627E+05-0.15977573E+02 0.24955740E+01 0.10269993E-01-0.10226917E-05 3 -0.27594382E-08 0.96919825E-12 0.34232813E+05 0.10614626E+02 4 C2H 83194H 1C 2 0 0G 300.000 4000.000 1400.00 0 1 0.52086663E+01 0.12875765E-02-0.10398387E-06-0.67526325E-10 0.11751871E-13 2 0.64697773E+05-0.53721781E+01 0.39396334E+01 0.32114412E-02-0.39412765E-06 3 -0.74782530E-09 0.27493521E-12 0.65224684E+05 0.17814000E+01 4 CH2(S) 83194H 2C 1 0 0G 300.000 4000.000 1400.00 0 1 0.40752106E+01 0.15779120E-02-0.10806129E-06-0.84592437E-10 0.14033284E-13 2 0.50007492E+05-0.15480316E+01 0.35932946E+01 0.13151238E-02 0.30756846E-06 3 0.42637904E-09-0.34178712E-12 0.50451547E+05 0.17780241E+01 4 CH2 83194H 2C 1 0 0G 300.000 4000.000 1400.00 0 1 0.39737520E+01 0.16097502E-02-0.10785119E-06-0.86399922E-10 0.14301196E-13 2 0.45608973E+05 0.75549729E-01 0.36872995E+01 0.15066403E-02 0.69679857E-07 3 0.23537297E-09-0.19397147E-12 0.45863672E+05 0.20267601E+01 4 CH3CN 111596H 3C 2N 1 0G 300.000 3000.000 1000.00 0 1 0.23924046E+01 0.15618873E-01-0.79120497E-05 0.19372333E-08-0.18611956E-12 2 0.84999377E+04 0.11145236E+02 0.25197531E+01 0.13567523E-01-0.25764077E-05 3 -0.30893967E-08 0.14288692E-11 0.85533762E+04 0.10920868E+02 4 CH2CN 111596H 2C 2N 1 0G 300.000 3000.000 1000.00 0 1 0.46058146E+01 0.94485160E-02-0.47116329E-05 0.11389957E-08-0.10828942E-12 2 0.29171486E+05 0.10084415E+01 0.25296724E+01 0.18114138E-01-0.18960575E-04 3 0.11944583E-07-0.32544142E-11 0.29592293E+05 0.10993441E+02 4 OCHCHO 120596H 2C 2O 2 0G 300.000 3000.000 1000.00 0 1 0.49087462E+01 0.13182673E-01-0.71416730E-05 0.18461316E-08-0.18525858E-12 2 -0.27116386E+05 0.59148768E+00 0.25068862E+01 0.18899139E-01-0.10302623E-04 3 0.62607508E-09 0.88114253E-12-0.26427374E+05 0.13187043E+02 4 C2H2OH HCCO TRAN 121196H 3C 2O 1 0G 300.000 3000.000 1000.00 0 1 0.57206843E+01 0.10704185E-01-0.50358494E-05 0.11324499E-08-0.10086621E-12 2 0.12849424E+05-0.47081776E+01 0.81498282E-01 0.31640644E-01-0.34085361E-04 3 0.18978838E-07-0.41950165E-11 0.14060783E+05 0.22908977E+02 4 C2H5CO burcat T 9/92C 3H 5O 1 0G 298.150 5000.000 1000.00 1 0.30445698E+01 0.23236429E-01-0.86317936E-05 0.14799550E-08-0.96860829E-13 2 -0.61787211E+04 0.13122302E+02 0.67368294E+01-0.26945299E-02 0.49927017E-04 3 -0.50025808E-07 0.15011503E-10-0.65703366E+04-0.23398732E+01-0.43321855E+04 4 C2H5CHO burcat T 9/92C 3H 6O 1 0G 273.150 5000.000 1000.00 1 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 -0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 -0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 CH3CN 111596H 3C 2N 1 0G 300.000 3000.000 1000.00 0 1 0.23924046E+01 0.15618873E-01-0.79120497E-05 0.19372333E-08-0.18611956E-12 2 0.84999377E+04 0.11145236E+02 0.25197531E+01 0.13567523E-01-0.25764077E-05 3 -0.30893967E-08 0.14288692E-11 0.85533762E+04 0.10920868E+02 4 CH2CN 111596H 2C 2N 1 0G 300.000 3000.000 1000.00 0 1 0.46058146E+01 0.94485160E-02-0.47116329E-05 0.11389957E-08-0.10828942E-12 2 0.29171486E+05 0.10084415E+01 0.25296724E+01 0.18114138E-01-0.18960575E-04 3 0.11944583E-07-0.32544142E-11 0.29592293E+05 0.10993441E+02 4 HNO pg9601H 1N 1O 1 G 0300.00 5000.00 1000.00 1 0.03615144E+02 0.03212486E-01-0.01260337E-04 0.02267298E-08-0.01536236E-12 2 0.11769108E+05 0.04810264E+02 0.02784403E+02 0.06609646E-01-0.09300223E-04 3 0.09437980E-07-0.03753146E-10 0.12025976E+05 0.09035629E+02 4 HCN 110193H 1C 1N 1 G 0300.00 4000.00 1000.00 1 0.03426457E+02 0.03924190E-01-0.01601138E-04 0.03161966E-08-0.02432850E-12 2 0.01485552E+06 0.03607795E+02 0.02417787E+02 0.09031856E-01-0.01107727E-03 3 0.07980141E-07-0.02311141E-10 0.01501044E+06 0.08222891E+02 4 HNCO 110193H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06545307E+02 0.01965760E-01-0.01562664E-05-0.01074318E-08 0.01874680E-12 2 -0.01664773E+06-0.01003880E+03 0.03858467E+02 0.06390342E-01-0.09016628E-05 3 -0.01898224E-07 0.07651380E-11-0.01562343E+06 0.04882493E+02 4 HOCN 110193H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06022112E+02 0.01929530E-01-0.01455029E-05-0.01045811E-08 0.01794814E-12 2 -0.04040321E+05-0.05866433E+02 0.03789424E+02 0.05387981E-01-0.06518270E-05 3 -0.01420164E-07 0.05367969E-11-0.03135335E+05 0.06667052E+02 4 NCO 110193C 1N 1O 1 G 0300.00 4000.00 1400.00 1 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 -0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 O2* dummy O 2 0 0 G 0300.00 4000.00 1400.00 1 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 -0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 NO* dummy O 1N 1 0 G 0300.00 4000.00 1400.00 1 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 -0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 CH3O2 9/08/94 LIG/CC 1H 3O 2 0G 300.000 5000.000 1381.000 11 8.04008290E+00 6.53779443E-03-2.30284850E-06 3.64660532E-10-2.14511604E-14 2 -2.27775197E+03-1.73557764E+01 1.46355059E+00 2.09318664E-02-1.40862480E-05 3 4.66682187E-09-6.15228667E-13 1.08022981E+02 1.83173980E+01 4 CH3OOH BUR95 H 4C 1O 2 00G 200.000 6000.000 1000.000 1 0.61600316E+01 0.10239957E-01-0.36101507E-05 0.57550301E-09-0.34178147E-13 2 -0.17654526E+05-0.61911544E+01 0.49652507E+01 0.92343510E-03 0.34455956E-04 3 -0.44469600E-07 0.17456120E-10-0.16726970E+05 0.29880275E+01-0.14980760E+05 4 HONO2 103190H 1N 1O 3 0G 300.000 5000.000 1397.000 01 8.42786025E+00 3.95682496E-03-1.38638735E-06 2.19053459E-10-1.28747958E-14 2 -1.87311698E+04-1.91993571E+01 8.94825232E-01 2.31013131E-02-1.99548397E-05 3 8.36071024E-09-1.37049471E-12-1.63215003E+04 2.06234188E+01 4 CH3NO 103190C 1H 3N 1O 1G 300.000 5000.000 1371.000 01 6.37996838E+00 7.87196445E-03-2.65645597E-06 4.09056584E-10-2.36082544E-14 2 6.50853904E+03-8.27080863E+00 1.87113115E+00 1.60015567E-02-7.20952153E-06 3 9.84443678E-10 1.00526503E-13 8.33238733E+03 1.68273505E+01 4 CH3NO2 20/7 burcatC 1H 3N 1O 2G 300.000 5000.000 1382.000 11 8.72696044E+00 8.10186355E-03-2.76004547E-06 4.27930072E-10-2.48221442E-14 2 -1.30912801E+04-2.13822956E+01 3.20448626E-01 2.69168923E-02-1.83073417E-05 3 6.02585557E-09-7.58828652E-13-1.01269875E+04 2.39964211E+01 4 CH3ONO CRC71SC 1H 3N 1O 2G 300.000 5000.000 1392.000 01 8.75232134E+00 8.23764441E-03-2.74638611E-06 4.19389326E-10-2.40621110E-14 2 -1.21765920E+04-2.04717526E+01 1.54108423E+00 2.58156307E-02-1.92809729E-05 3 7.55028624E-09-1.20994877E-12-9.75656126E+03 1.79793406E+01 4 CH3ONO2 103190C 1H 3N 1O 3G 300.000 5000.000 1398.000 01 1.12756516E+01 8.68924083E-03-2.91628906E-06 4.47674051E-10-2.57894697E-14 2 -1.81257943E+04-3.33988349E+01 3.46192261E-01 3.61480627E-02-2.92767415E-05 3 1.19064314E-08-1.92313040E-12-1.45872887E+04 2.45088108E+01 4 H2CNO2 103190C 1H 2N 1O 2G 300.000 5000.000 1401.000 01 1.01142261E+01 4.95343341E-03-1.70550529E-06 2.66425953E-10-1.55383663E-14 2 1.41494546E+04-2.81351788E+01 1.33041939E+00 2.75671569E-02-2.39469487E-05 3 1.01564438E-08-1.68684873E-12 1.69282104E+04 1.81931741E+01 4 O3 121286O 3 0 0 0G 300.000 5000.000 1401.000 01 5.77780965E+00 1.12754800E-03-4.10261058E-07 6.63802677E-11-3.96371281E-15 2 1.50584414E+04-5.23377045E+00 2.57576114E+00 9.70389098E-03-9.22549340E-06 3 4.16935694E-09-7.29085980E-13 1.60389700E+04 1.15381965E+01 4 HCOO 6/30/94 THERMC 1H 1O 2 0G 300.000 5000.000 1685.000 11 5.81806104E+00 3.56019191E-03-1.34380238E-06 2.23484126E-10-1.36173704E-14 2 -2.04911416E+04-6.68648897E+00 1.41565749E+00 1.38775441E-02-1.00452158E-05 3 3.36844763E-09-4.25818774E-13-1.90618544E+04 1.68045991E+01 4 CH2OOH 3/21/94 THERMC 1H 3O 2 0G 300.000 5000.000 1398.000 11 8.12730789E+00 5.99821405E-03-2.01410530E-06 3.08925777E-10-1.77749870E-14 2 4.67997677E+03-1.44980449E+01 2.46148498E+00 2.05563867E-02-1.65989641E-05 3 7.03282470E-09-1.20978843E-12 6.50995871E+03 1.54528691E+01 4 END REACTIONS ! ! ******************************************** ! * H2/O2 Subset * ! * ref: nh2+no2 paper (IJCK), except * ! * where noted * ! ******************************************** ! O+OH=O2+H 2.0E14 -0.40 0 O+H2=OH+H 5.0E04 2.67 6290 OH+H2=H2O+H 2.1E08 1.52 3450 2OH=O+H2O 4.3E03 2.70 -2486 H+H+M=H2+M 1.0E18 -1.00 0 H2O/0/ H+H+H2O=H2+H2O 6.0E19 -1.25 0 H+O+M=OH+M 6.2E16 -0.60 0 H2O/5/ H+OH+M=H2O+M 1.6E22 -2.00 0 H2O/5/ O+O+M=O2+M 1.9E13 0.00 -1788 H2O/5/ H+O2+M=HO2+M 2.1E18 -1.00 0 ! * H2O/10/ N2/0/ H+O2+N2 = HO2+N2 6.7E19 -1.42 0 ! * H+HO2=H2+O2 4.3E13 0.00 1411 H+HO2=2OH 1.7E14 0.00 874 H+HO2=O+H2O 3.0E13 0.0 1721 O+HO2=O2+OH 3.3E13 0.0 0 OH+HO2=H2O+O2 1.9E16 -1.0 0 HO2+HO2=H2O2+O2 4.2E14 0.0 11982 DUP HO2+HO2=H2O2+O2 1.3E11 0.0 -1629 DUP H2O2+M=OH+OH+M 1.3E17 0.0 45500 H2O/5/ H2O2+H=HO2+H2 1.7E12 0.0 3755 H2O2+H=OH+H2O 1.0E13 0.0 3576 H2O2+O=OH+HO2 6.6E11 0.0 3974 H2O2+OH=H2O+HO2 7.8E12 0.0 1330 DUP H2O2+OH=H2O+HO2 5.8E14 0.0 9560 ! + DUP ! ! ******************************************* ! * CO Subset * ! ******************************************* ! CO+O+M=CO2+M 6.2E14 0.0 3000 ! nbs86 H2O/5/ CO+OH=CO2+H 1.5E07 1.3 -758 ! gla86 CO+O2=CO2+O 2.5E12 0.0 47700 ! nbs86 HO2+CO=CO2+OH 5.8E13 0.0 22934 ! gla86 ! ! ******************************************** ! * CH2O/HCO Subset * ! ******************************************** ! CH2O+M=HCO+H+M 3.3E16 0.0 81000 ! gla86 H2O/5/ CH2O+H = HCO+H2 1.3E08 1.62 2166 ! CEC94 CH2O+O=HCO+OH 1.8E13 0.00 3080 ! nbs86 CH2O+OH=HCO+H2O 3.4E09 1.18 -447 ! nbs86 CH2O+HO2 = HCO+H2O2 3.0E12 0.00 13000 ! cec92 CH2O+O2 = HCO+HO2 6.0E13 0.00 40660 ! cec92 HCO+M=H+CO+M 1.9E17 -1.0 17000 ! tim87 H2O/5/ HCO+H=CO+H2 1.2E13 0.25 0 ! lrev (harding,21st) HCO+O=CO+OH 3.0E13 0.000 0 ! cec92 HCO+O=CO2+H 3.0E13 0.000 0 ! cec92 HCO+OH=H2O+CO 1.0E14 0.00 0 ! cec92 HCO+O2=HO2+CO 7.6E12 0.0 400 ! tim88 ! ! ******************************************** ! * CH4/CH3/CH2/CH/C Subset * ! ******************************************** ! CH3+H(+M)=CH4(+M) 1.3E16 -0.63 383 ! GRI-MECH2.11 LOW/1.75E33 -4.76 2440.0/ TROE/0.783 74.0 2941.0 6964.0/ H2O/8.57/ N2/1.43/ CH4+H=CH3+H2 1.3E04 3.00 8040 ! cec92 CH4+O=CH3+OH 1.0E09 1.5 8600 ! nbs86 CH4+OH=CH3+H2O 1.6E06 2.10 2460 ! war84 CH4+HO2=CH3+H2O2 1.8E11 0.00 18700 ! nbs86 CH4+O2=CH3+HO2 7.9E13 0.00 56000 ! ski72 CH3+H=CH2+H2 9.0E13 0.00 15100 ! gla86 CH2(S)+H2=CH3+H 7.2E13 0.0 0 ! cec92 CH3+O=CH2O+H 8.4E13 0.0 0 ! cec92 CH3+OH=CH2+H2O 7.5E06 2.0 5000 ! m CH2(S)+H2O=CH3+OH 3.0E15 -0.6 0 ! car/wag95,hack/hggw 88 CH2OH+H=CH3+OH 1.0E14 0.0 0 ! m CH3O+H=CH3+OH 1.0E14 0.0 0 ! m CH3+OH(+M)=CH3OH(+M) 6.3E13 0.0 0 ! GRI2.11 LOW/1.89E38 -6.3 3100/ TROE/0.2105 83.5 5398 8370/ N2/1.43/ H2O/8.58/ CH3+HO2 = CH3O+OH 8.0E12 0.00 0 ! Tro92 CH3+O2=CH3O+O 2.9E13 0.0 30480 ! yu/fre95 CH3+O2=CH2O+OH 3.6E+10 0 8940 !GRI 2.11 CH3+CH3(+M)=C2H6(+M) 2.1E16 -0.97 620 ! GRI2.11 LOW /1.26E50 -9.67 6220/ TROE/ 0.5325 151 1038 4970 / N2/1.43/ H2O/8.59/ H2/2/ CO/2/ CO2/3/ CH3+CH2O = CH4+HCO 7.8E-8 6.10 1967 !+cec94 CH3+HCO = CH4+CO 1.2E14 0.00 0 !+nbs86 CH2+H=CH+H2 1.0E18 -1.56 0 ! gla86 CH2+O=CO+H+H 5.0E13 0.0 0 ! lrev CH2+O=CO+H2 3.0E13 0.0 0 ! lrev CH2+OH=CH+H2O 1.1E07 2.0 3000 ! m CH2+OH=CH2O+H 2.5E13 0.0 0 ! m CH2+O2=CO+H2O 2.2E22 -3.3 2867 ! dom92,m CH2+O2=CO2+H+H 3.3E21 -3.3 2867 ! dom92,m CH2+O2=CH2O+O 3.3E21 -3.3 2867 ! dom92,m CH2+O2=CO2+H2 2.6E21 -3.3 2867 ! dom92,m CH2+O2=CO+OH+H 1.6E21 -3.3 2867 ! dom92,m CH2+CO2=CH2O+CO 1.1E11 0.0 1000 ! gla86 CH2+CH4 = CH3+CH3 4.3E12 0.0 10030 ! boh85 CH2+CH3=C2H4+H 4.2E13 0.0 0 ! cec92 CH2+CH2=C2H2+H+H 4.0E13 0.0 0 ! BRAUN,ET AL CH2+HCCO=C2H3+CO 3.0E13 0.00 0 ! m CH2(S)+M=CH2+M 1.0E13 0.0 0 ! m H/0/ H2O/0/ N2/0/ AR/0/ CH2(S)+N2=CH2+N2 1.3E13 0.0 430 ! Hayes, 1996 CH2(S)+AR=CH2+AR 1.5E13 0.0 884 ! Hayes, 1996 CH2(S)+H=CH2+H 2.0E14 0.0 0 ! m CH2(S)+H2O=CH2+H2O 3.0E13 0.0 0 ! WAGNER CH2(S)+H=CH+H2 3.0E13 0.0 0 ! nbs86 CH2(S)+O=CO+H+H 3.0E13 0.0 0 ! nbs86 CH2(S)+OH=CH2O+H 3.0E13 0.0 0 ! nbs86 CH2(S)+O2=CO+OH+H 7.0E13 0.0 0 ! m CH2(S)+CO2=CH2O+CO 3.0E12 0.0 0 ! nbs86 CH2(S)+CH4=CH3+CH3 4.3E13 0.0 0 ! nbs86 CH2(S)+CH3=C2H4+H 2.0E13 0.0 0 ! nbs86 CH2(S)+CH2CO=C2H4+CO 1.6E14 0.0 0 ! WAGNER CH2(S)+C2H6=CH3+C2H5 1.2E+14 0.0 0 ! nbs86 CH+H=C+H2 1.5E14 0.0 0 ! m CH+O=CO+H 5.7E13 0.0 0 ! gla86 CH+OH=HCO+H 3.0E13 0.0 0 ! m CH+OH=C+H2O 4.0E7 2.0 3000 ! m CH+O2=HCO+O 3.3E13 0.0 0 ! cec92 CH+H2O=CH2O+H 5.7E12 0.0 -751 ! cec92 CH+CO2=HCO+CO 3.4E12 0.0 690 ! cec92 CH+CH4=C2H4+H 6.0E13 0.0 0 ! gla86 CH+CH3=C2H3+H 3.0E13 0.0 0 ! m CH+CH2=C2H2+H 4.0E13 0.0 0 ! m CH+CH2O=CH2CO+H 9.5E13 0.00 -515 ! cec92 CH+HCCO=C2H2+CO 5.0E13 0.00 0 ! m C+OH=CO+H 5.0E13 0.00 0 ! m C+O2=CO+O 2.0E13 0.00 0 ! gla86 C+CH3=C2H2+H 5.0E13 0.00 0 ! m C+CH2=C2H+H 5.0E13 0.00 0 ! m ! ! ******************************************** ! * CH3OH/CH2OH/CH2O subset * ! ******************************************** ! CH3OH+H=CH2OH+H2 1.7E7 2.1 4868 ! nbs87 CH3OH+H=CH3O+H2 4.2E6 2.1 4868 ! nbs87 CH3OH+O=CH2OH+OH 3.9E5 2.5 3080 ! nbs87 CH3OH+OH=CH2OH+H2O 5.30E4 2.53 960 ! nbs87 CH3OH+OH=CH3O+H2O 1.32E4 2.53 960 ! nbs87 ! A factor fit to CH3OH oxidation data; nbs87: 9.6E10 0.0 12578 CH3OH+HO2=CH2OH+H2O2 9.6E10 0.0 12578 ! nbs87 CH2O+H(+M)=CH3O(+M) 5.4E11 0.454 2600 ! GRI2.11 LOW/1.54E30 -4.8 5560 / TROE/ 0.758 94 1555 4200/ N2/1.43/ H2O/8.58/ CH3O+H=CH2O+H2 2.0E13 0.00 0 ! nbs86 CH3O+O=CH2O+OH 1.0E13 0.00 0 ! m CH3O+OH=CH2O+H2O 1.0E13 0.00 0 ! m CH3O+O2=CH2O+HO2 6.3E10 0.00 2600 ! nbs86 H+CH2O(+M)=CH2OH(+M) 5.4E11 0.454 3600 ! GRI2.11 LOW/.91E32 -4.82 6530/ TROE/0.7187 103 1291 4160/ N2/1.43/ H2O/8.58/ CO/2/ CO2/3/ H2/2/ CH2OH+H=CH2O+H2 2.0E13 0.00 0 ! m CH2OH+O=CH2O+OH 1.0E13 0.00 0 ! m CH2OH+OH=CH2O+H2O 1.0E13 0.00 0 ! m CH2OH+O2=CH2O+HO2 1.6E15 -1.0 0 ! cec92 DUP CH2OH+O2=CH2O+HO2 7.2E13 0.0 3577 ! DUP ! ! ******************************************** ! * C2H6/C2H5/C2H4/C2H3/C2H2/C2H/C2 subset * ! ******************************************** ! C2H6+H=C2H5+H2 5.4E02 3.50 5210 ! nbs86 C2H6+O=C2H5+OH 3.0E07 2.00 5115 ! war84 C2H6+OH=C2H5+H2O 7.2E6 2.0 864 ! cec92 C2H6+HO2 = C2H5+H2O2 1.3E13 0.00 20460 ! cec92 C2H6+O2=C2H5+HO2 5.0E13 0.0 55000 ! m,ben96 C2H6+CH3=C2H5+CH4 5.5E-1 4.00 8300 ! nbs86 C2H4+H(+M)=C2H5(+M) 1.1E12 0.454 1822 ! mar95 LOW/1.112E34 -5.0 4448.0/ TROE/0.5 95.0 95.0 200./ H2O/5/ C2H5+H(+M) = C2H6(+M) 5.2E17 -0.99 1580 ! GRI2.11 LOW / 2.0E41 -7.08 6685/ TROE/ 0.8422 125 2219 6882 / N2/1.0/ H2O/6/ AR/0.7/ C2H5+H=CH3+CH3 4.9E12 0.35 0 ! lrev C2H5+O = CH3+CH2O 4.2E13 0.00 0 ! SLA/GUT/MIL88 C2H5+O = CH3HCO+H 5.3E13 0.00 0 ! SLA/GUT/MIL88 C2H5+O = C2H4+OH 3.0E13 0.00 0 ! SLA/GUT/MIL88 C2H5+OH = C2H4+H2O 2.4E13 0.00 0 ! NBS86 C2H5+O2 = C2H4+HO2 1.0E10 0.00 -2190 ! CEC92 C2H5+CH2O = C2H6+HCO 5.5E03 2.81 5860 ! NBS86 C2H5+HCO = C2H6+CO 1.2E14 0.00 0 ! NBS86 C2H5+CH3 = C2H4+CH4 1.1E12 0.00 0 ! CEC94 C2H5+C2H5 = C2H6+C2H4 1.5E12 0.00 0 ! cec92 C2H3+H(+M)=C2H4(+M) 6.1E12 0.27 280 ! GRI2.11 LOW /0.98E30 -3.86 3320./ TROE /0.7820 207.50 2663.00 6095.00/ H2/2.85/ CO/2.1/ CO2/2.85/ H2O/7.14/ CH4/2.85/ C2H6/4.29/ N2/1.43/ C2H4+M=C2H2+H2+M 3.5E16 0.0 71500 ! cec92 N2/1.5/ H2O/10/ C2H4+H=C2H3+H2 5.4E14 0.0 14900 ! cec92 C2H4+O = CH2HCO+H 4.7E06 1.88 180 ! cec94 C2H4+O = CH3+HCO 8.1E06 1.88 180 ! cec94 C2H4+O = CH2CO+H2 6.8E05 1.88 180 ! cec94 C2H4+OH=C2H3+H2O 2.0E13 0.00 5940 ! cec92 C2H4+HO2=CH3HCO+OH 2.2E12 0.0 17200 ! cec94,PRD JAM C2H4+O2=CH2HCO+OH 2.0E8 1.5 39000 ! m,ben96 C2H4+CH3 = C2H3+CH4 5.0E11 0.00 15000 ! zha90 H+C2H2(+M)=C2H3(+M) 3.1E11 0.58 2590 ! mar96 LOW/2.254E40 -7.269 6577./ TROE/0.5 675. 675./ H2/2/ CO/2/ CO2/3/ H2O/5/ C2H3+H=C2H2+H2 4.0E13 0.00 0 ! mrev C2H3+O=CH2CO+H 3.0E13 0.000 0 ! cec92 C2H3+OH=C2H2+H2O 2.0E13 0.0 0 ! m C2H3+O2 = CH2O+HCO 1.1E23 -3.29 3890 ! boz93 C2H3+O2 = CH2HCO+O 2.5E15 -0.78 3135 ! boz93 C2H3+O2=C2H2+HO2 5.2E15 -1.26 3310 ! boz93 C2H3+CH2O = C2H4+HCO 5.4E03 2.81 5860 ! nbs86 C2H3+HCO = C2H4+CO 9.0E13 0.00 0 ! nbs86 C2H3+CH3 = C2H2+CH4 2.1E13 0.00 0 ! Fahr 91 C2H3+C2H3 = C2H4+C2H2 1.5E13 0.00 0 ! Fahr 91 C2H2+M=C2H+H+M 9.1E30 -3.7 127138 ! nbs86 H2/2/ CO/2/ CO2/3/ H2O/5/ H2+C2H=C2H2+H 4.1E05 2.39 864 ! gla86 C2H2+O=CH2+CO 6.1E6 2.00 1900 ! JAM,FONT,PEETERS C2H2+O=HCCO+H 1.4E7 2.00 1900 ! JAM,FONT,PEETERS C2H2+O=C2H+OH 3.2E15 -0.60 15000 ! gla86 OH+C2H2=C2H+H2O 3.4E7 2.0 14000 ! mil88 OH+C2H2=HCCOH+H 5.0E5 2.3 13500 ! mil88 OH+C2H2=CH2CO+H 2.2E-4 4.5 -1000 ! mil88 OH+C2H2=CH3+CO 4.8E-4 4.0 -2000 ! mil88 OH+C2H2(+M)=C2H2OH(+M) 1.5E8 1.7 1000 ! mil88,cec92 LOW/1.81E23 -2.0 0.0 / ! H2/2/ CO/2/ CO2/3/ H2O/5/ HO2+C2H2=CH2HCO+O 1.0E12 0.0 10000 ! m HO2+C2H2=CH2O+HCO 1.0E12 0.0 10000 ! m C2H2+O2=HCO+HCO 2.0E08 1.5 30100 ! m,ben96 C2+H2=C2H+H 4.0E5 2.4 1000 ! m C2H+O=CH+CO 5.0E13 0.00 0 ! gla86 C2H+OH=HCCO+H 2.0E13 0.00 0 ! m C2H+OH=C2+H2O 4.0E7 2.0 8000 ! m C2H+O2=CO+CO+H 2.5E13 0.0 0 ! mrev C2H+CH4=CH3+C2H2 7.2E12 0.0 976 ! Leone JPC 1996 C2+OH=C2O+H 5.0E13 0.0 0 ! m C2+O2=CO+CO 5.0E13 0.0 0 ! m ! ! ***************************************************** ! * CH3HCO/CH2HCO/CH3CO/CH2CO/HCCOH/HCCO/C2O subset * ! ***************************************************** ! CH3HCO = CH3+HCO 7.1E15 0.00 81280 ! cec94 CH3HCO+H = CH3CO+H2 4.1E09 1.16 2400 ! cec94 CH3HCO+O = CH3CO+OH 5.8E12 0.00 1800 ! cec94 CH3HCO+OH=CH3CO+H2O 2.3E10 0.73 -1110 ! cec94 CH3HCO+HO2 = CH3CO+H2O2 3.0E12 0.00 12000 ! cec94 CH3HCO+O2 = CH3CO+HO2 3.0E13 0.00 39000 ! cec94 CH3HCO+CH3=CH3CO+CH4 2.0E-6 5.6 2464 ! cec94 CH2HCO=CH3+CO 1.0E13 0.0 42000 ! m CH2HCO+H=CH3+HCO 1.0E14 0.0 0 ! m CH2HCO+H=CH3CO+H 3.0E13 0.0 0 ! m CH2HCO+O=CH2O + HCO 5.0E13 0.0 0 ! m CH2HCO+OH=CH2CO+H2O 2.0E13 0.0 0 ! m CH2HCO+OH=CH2OH+HCO 1.0E13 0.0 0 ! m CH2HCO+O2 = CH2O+CO+OH 2.2E11 0.0 1500 ! m/cec92 CH2HCO+CH3=C2H5CHO 5.0E13 0.0 0 ! CH2HCO+CH2=C2H4+HCO 5.0E13 0.0 0 ! m CH2HCO+CH =C2H3+HCO 1.0E14 0.0 0 ! m C2H5+HCO = C2H5CHO 1.8E13 0.0 0 ! C2H5CHO+H = C2H5CO+H2 8.0E13 0.0 0 ! C2H5CHO+O = C2H5CO+OH 7.8E12 0.0 1730 ! C2H5CHO+OH = C2H5CO+H2O 1.2E13 0.0 0 ! C2H5+CO = C2H5CO 1.5E11 0.0 4800 ! C2H2OH+H=CH2HCO+H 5.0E13 0.0 0 ! m C2H2OH+O=OCHCHO+H 5.0E13 0.0 0.0 ! m C2H2OH+O2=OCHCHO+OH 1.0E12 0.0 5000 ! m CH3CO(+M)=CH3+CO(+M) 2.8E13 0.0 17100 ! cec94 LOW/2.1E15 0.0 14000./ TROE/ 0.5 1.0E-30 1.0E30 / H2/2/ CO/2/ CO2/3/ H2O/5/ CH3CO+H = CH3+HCO 2.1E13 0.00 0 ! bar91,ohm90 CH3CO+H = CH2CO+H2 1.2E13 0.00 0 ! bar91,ohm90 CH3CO+O = CH3+CO2 1.5E14 0.00 0 ! cec94 CH3CO+O = CH2CO+OH 4.0E13 0.00 0 ! cec94 CH3CO+OH = CH2CO+H2O 1.2E13 0.00 0 ! nbs86 CH2+CO(+M)=CH2CO(+M) 8.1E11 0.5 4510 ! GRI2.11 LOW/ 1.88E33 -5.11 7095./ TROE/ 0.5907 275 1226 5185/ H2/2/ CO/2/ CO2/3/ H2O/8.58/ N2/1.43/ CH2CO+H=CH3+CO 5.9E6 2.0 1300 ! cec92,m CH2CO+H=HCCO+H2 3.0E7 2.0 10000 ! m CH2CO+O=CO2+CH2 1.8E12 0.0 1350 ! mrev CH2CO+O=HCCO+OH 2.0E7 2.0 10000 ! m CH2CO+OH=HCCO+H2O 1.0E7 2.0 3000 ! m CH2CO+OH=CH2OH+CO 7.2E12 0.0 0 ! gru94 CH2CO+OH=CH3+CO2 3.0E12 0.0 0 ! gru94 HCCOH+H=HCCO +H2 3.0E7 2.0 1000 ! m HCCOH+OH=HCCO+H2O 1.0E7 2.0 1000 ! m HCCOH+O=HCCO+OH 2.0E7 3.0 1900 ! m OCHCHO+M=HCO+HCO+M 1.0E17 0.0 58000 ! m OCHCHO+H=CH2O+HCO 3.0E13 0.0 0 ! m CH+CO(+M)=HCCO(+M) 5.0E13 0.0 0 ! GRI2.11 LOW/ 1.88E28 -3.74 1936 / TROE/ 0.5757 237 1652 5069 / N2/1.43/ H2O/8.58/ CO/2/ CO2/3/ H2/2/ H+HCCO=CH2(S)+CO 1.0E14 0.0 0 ! mrev O+HCCO=H+CO+CO 1.0E14 0.0 0 ! mrev HCCO+OH=C2O+H2O 6.0E13 0.0 0 ! m HCCO+O2=CO2+CO+H 1.4E7 1.7 1000 ! mrev HCCO+O2=CO +CO +OH 2.9E7 1.7 1000 ! mrev HCCO+HCCO=C2H2+CO+CO 1.0E13 0.00 0 ! m C2O+H=CH+CO 1.0E13 0.0 0 ! m C2O+O=CO+CO 5.0E13 0.0 0 ! m C2O+OH=CO+CO+H 2.0E13 0.0 0 ! m C2O+O2=CO+CO+O 2.0E13 0.0 0 ! m ! ! ***************************************************** ! * H/N/O subset * ! * taken from [nh2no2] except where noted * ! ***************************************************** ! H+NO+M=HNO+M 4.0E20 -1.75 0 ! 98hno (ABB) H2O/4.1/ H2/1.25/ N2/1.0/ ! NO+O+M=NO2+M 7.5E19 -1.41 0 ! N2/1.7/ O2/1.5/ H2O/10/ OH+NO+M=HONO+M 5.1E23 -2.51 -68 ! H2O/5/ HO2+NO=NO2+OH 2.1E12 0.00 -479 ! NO2+H=NO+OH 8.4E13 0.0 0 ! NO2+O=NO+O2 3.9E12 0.0 -238 ! NO2+O(+M)=NO3(+M) 1.3E13 0.0 0 ! LOW/1.0E28 -4.08 2470./ N2/1.5/ O2/1.5/ H2O/18.6/ NO2+NO2=NO+NO+O2 1.6E12 0.0 26123 ! NO2+NO2=NO3+NO 9.6E09 0.73 20900 ! NO3+H=NO2+OH 6.0E13 0.0 0 ! NO3+O=NO2+O2 1.0E13 0.0 0 ! NO3+OH=NO2+HO2 1.4E13 0.0 0 ! NO3+HO2=NO2+O2+OH 1.5E12 0.0 0 ! NO3+NO2=NO+NO2+O2 5.0E10 0.0 2940 ! HNO+H=H2+NO 4.5E11 0.72 655 ! HNO+O=NO+OH 1.0E13 0.0 0 ! + HNO+OH=NO+H2O 3.6E13 0.0 0 ! HNO+O2=HO2+NO 1.0E13 0.0 25000 ! HNO+NO2=HONO+NO 6.0E11 0.0 2000 ! HNO+HNO=N2O+H2O 9.0E08 0.0 3100 ! * HNO+NH2=NH3+NO 3.63E6 1.63 -1252 ! lin96 H2NO+M=HNO+H+M 2.5E15 0.0 50000 ! see text H2O/5/ N2/2/ H2NO+H=HNO+H2 3.0E7 2.0 2000 ! H2NO+H=NH2+OH 5.0E13 0.0 0 ! H2NO+O=HNO+OH 3.0E7 2.0 2000 ! H2NO+O = NH2+O2 2.0E14 0 0 ! snr96 H2NO+OH=HNO+H2O 2.0E7 2.0 1000 ! H2NO+NO=HNO+HNO 2.0E04 2.0 13000 ! * H2NO+NO2=HNO+HONO 6.0E11 0.0 2000 ! HONO+H=H2+NO2 1.2E13 0.0 7352 ! HONO+O=OH+NO2 1.2E13 0.0 5961 ! HONO+OH=H2O+NO2 4.0E12 0.0 0 ! NH3+M = NH2+H+M 2.2E16 0 93470 ! + NH3+H=NH2+H2 6.4E05 2.39 10171 ! NH3+O=NH2+OH 9.4E06 1.94 6460 ! * NH3+OH=NH2+H2O 2.0E06 2.04 566 ! NH3+HO2=NH2+H2O2 3.0E11 0.0 22000 ! NH2+H=NH+H2 4.0E13 0.00 3650 ! NH2+O=HNO+H 6.6E14 -0.50 0 ! NH2+O=NH+OH 6.8E12 0. 0 ! NH2+OH=NH+H2O 4.0E06 2. 1000 ! NH2+HO2=H2NO+OH 5.0E13 0.0 0 ! NH2+HO2=NH3+O2 1.0E13 0.0 0 ! NH2+NO=NNH+OH 8.9E12 -0.35 0 ! bodenstein NH2+NO=N2+H2O 1.72E19 -2.294 1058 ! Fit ABB NH2+NO2=N2O+H2O 3.2E18 -2.2 0 ! NH2+NO2=H2NO+NO 3.5E12 0. 0 ! NH2+H2NO=NH3+HNO 3.0E12 0.0 1000 ! HONO+NH2=NO2+NH3 71.1 3.02 -4941 ! lin96 NH2+NH2=N2H2+H2 8.5E11 0. 0 ! NH2+NH=N2H2+H 5.0E13 0. 0 ! NH2+N=N2+H+H 7.2E13 0. 0 ! NH+H=N+H2 3.0E13 0. 0 NH+O=NO+H 9.2E13 0. 0 NH+OH=HNO+H 2.0E13 0. 0 NH+OH=N+H2O 5.0E11 0.50 2000 NH+O2=HNO+O 4.6E05 2. 6500 ! NH+O2=NO+OH 1.3E06 1.5 100 ! ! NH+NO=N2O+H 3.19E14 -0.455 0 ! Fitted from difference ABB NH+NO=N2+OH 2.2E13 -0.23 0 NH+NO2=N2O+OH 1.0E13 0. 0 NH+NH=N2+H+H 2.5E13 0. 0 NH+N=N2+H 3.0E13 0. 0 N+OH=NO+H 3.8E13 0. 0 N+O2=NO+O 6.4E09 1. 6280 N+NO=N2+O 3.3E12 0.30 0 N2H2+M=NNH+H+M 5.0E16 0. 50000 H2O/15/ O2/2/ N2/2/ H2/2/ N2H2+H=NNH+H2 5.0E13 0. 1000 N2H2+O=NH2+NO 1.0E13 0. 0 N2H2+O=NNH+OH 2.0E13 0. 1000 N2H2+OH=NNH+H2O 1.0E13 0. 1000 N2H2+NO=N2O+NH2 3.0E12 0. 0 N2H2+NH2=NH3+NNH 1.0E13 0. 1000 N2H2+NH=NNH+NH2 1.0E13 0. 1000 NNH=N2+H 1.0E7 0. 0 ! bodenstein NNH+H=N2+H2 1.0E14 0. 0 NNH+O=N2+OH 8.0E13 0. 0 NNH+O=N2O+H 1.0E14 0. 0 NNH+O=NH+NO 5.0E13 0. 0 NNH+OH=N2+H2O 5.0E13 0. 0 NNH+O2=N2+HO2 2.0E14 0. 0 ! bodenstein NNH+O2=N2+O2+H 5.0E13 0. 0 ! bodenstein NNH+NO=N2+HNO 5.0E13 0. 0 NNH+NH2=N2+NH3 5.0E13 0. 0 NNH+NH=N2+NH2 5.0E13 0. 0 N2O+M=N2+O+M 4.0E14 0. 56100 N2/1.7/ O2/1.4/ H2O/12/ CO/1.5/ CO2/3/ N2O+H=N2+OH 3.3E10 0. 4729 DUP N2O+H=N2+OH 4.4E14 0. 19254 DUP N2O+O=NO+NO 6.6E13 0. 26630 ! nbs91 N2O+O=N2+O2 1.0E14 0. 28000 ! nbs91 N2O+OH=N2+HO2 1.3E-2 4.72 36561 ! Mebel,Lin IJCK 1996 N2O+OH=HNO+NO 1.2E-4 4.33 25081 ! Mebel,Lin IJCK 1996 N2O+NO=NO2+N2 5.3E05 2.23 46281 ! Mebel,Lin IJCK 1996 ! ! ***************************************************** ! * cyanide subset * ! ***************************************************** ! CN+H2=HCN+H 3.0E05 2.45 2237 ! HCN+O=NCO+H 1.4E04 2.64 4980 HCN+O=NH+CO 3.5E03 2.64 4980 HCN+O=CN+OH 2.7E09 1.58 29200 HCN+OH = CN+H2O 3.9E06 1.83 10300 ! HCN+OH=HOCN+H 5.9E04 2.40 12500 HCN+OH=HNCO+H 2.0E-3 4. 1000 HCN+OH=NH2+CO 7.8E-4 4. 4000 HCN+CN=C2N2+H 1.5E07 1.71 1530 ! CN+O=CO+N 7.7E13 0. 0 ! CN+OH=NCO+H 4.0E13 0. 0 ! CN+O2=NCO+O 7.5E12 0. -389 ! CN+CO2=NCO+CO 3.7E06 2.16 26884 ! CN+NO2=NCO+NO 5.3E15 -0.752 344 ! CN+NO2=CO+N2O 4.9E14 -0.752 344 ! CN+NO2=N2+CO2 3.7E14 -0.752 344 ! CN+HNO=HCN+NO 1.8E13 0.00 0 CN+HONO=HCN+NO2 1.2E13 0.00 0 CN+N2O=NCN+NO 3.9E03 2.6 3696 ! CN+HNCO=HCN+NCO 1.5E13 0. 0 ! CN+NCO=NCN+CO 1.8E13 0. 0 ! HNCO+M=NH+CO 1.1E16 0. 86000 ! HNCO+H=NH2+CO 2.2E07 1.7 3800 ! HNCO+O=HNO+CO 1.5E08 1.57 44012 ! HNCO+O=NH+CO2 9.8E7 1.41 8524 ! HNCO+O=NCO+OH 2.2E6 2.11 11425 ! HNCO+OH=NCO+H2O 6.4E05 2. 2563 ! HNCO+HO2=NCO+H2O2 3.0E11 0. 22000 ! HNCO+O2=HNO+CO2 1.0E12 0. 35000 ! HNCO+NH2=NH3+NCO 5.0E12 0. 6200 ! HNCO+NH=NH2+NCO 3.0E13 0. 23700 ! HOCN+H=NCO+H2 2.0E07 2. 2000 ! HOCN+O=NCO+OH 1.5E04 2.64 4000 ! HOCN+OH=NCO+H2O 6.4E05 2. 2563 ! HCNO+H=HCN+OH 1.0E14 0 12000 ! HCNO+O=HCO+NO 2.0E14 0. 0 ! HCNO+OH=CH2O+NO 4.0E13 0. 0 ! NCO+M=N+CO+M 3.1E16 -0.50 48000 ! NCO+H=NH+CO 5.0E13 0. 0 ! NCO+O=NO+CO 4.7E13 0. 0 ! NCO+OH=NO+HCO 5.0E12 0. 15000 ! NCO+O2=NO+CO2 2.0E12 0. 20000 ! NCO+H2=HNCO+H 7.6E02 3. 4000 ! NCO+HCO=HNCO+CO 3.6E13 0. 0 ! NCO+NO=N2O+CO 6.2E17 -1.73 763 ! NCO+NO=N2+CO2 7.8E17 -1.73 763 ! NCO+NO2=CO+NO+NO 2.5E11 0. -707 ! NCO+NO2=CO2+N2O 3.0E12 0. -707 ! NCO+HNO=HNCO+NO 1.8E13 0. 0 ! NCO+HONO=HNCO+NO2 3.6E12 0. 0 ! NCO+N=N2+CO 2.0E13 0. 0 ! NCO+NCO=N2+CO+CO 1.8E13 0. 0 ! C2N2+O=NCO+CN 4.6E12 0. 8880 ! C2N2+OH=HOCN+CN 1.9E11 0. 2900 ! NCN+O=CN+NO 1.0E14 0. 0 ! NCN+OH=HCN+NO 5.0E13 0. 0 ! NCN+H=HCN+N 1.0E14 0. 0 ! NCN+O2=NO+NCO 1.0E13 0. 0 ! H+CH3CN=HCN+CH3 4.0E7 2. 2000 ! H+CH3CN=CH2CN+H2 3.0E7 2. 1000 ! O+CH3CN=NCO+CH3 1.5E4 2.64 4980 ! OH+CH3CN=CH2CN+H2O 2.0E7 2. 2000 ! CH2CN+O=CH2O+CN 1.0E14 0. 0. ! CN+CH2OH=CH2CN+OH 5.0E13 0. 0 ! H2CN+M=HCN+H+M 3.0E14 0. 22000 ! ! ! ***************************************************** ! * subset for CxHyOz+nitrogen species reactions * ! * (see paper for refs) * ! ***************************************************** ! CO+NO2 = CO2+NO 9.0E13 0. 33779 ! CO+N2O=N2+CO2 3.2E11 0. 20237 ! CO2+N=NO+CO 1.9E11 0. 3400 ! CH2O+NCO=HNCO+HCO 6.0E12 0. 0 ! CH2O+NO2 = HCO+HONO 8.0E02 2.77 13730 ! HCO+NO=HNO+CO 7.2E12 0. 0 ! HCO+NO2 = CO+HONO 1.2E23 -3.29 2355 ! HCO+NO2 = H+CO2+NO 8.4E15 -0.75 1930 ! HCO+HNO=CH2O+NO 6.0E11 0. 2000 ! CH4+CN=CH3+HCN 6.2E04 2.64 -437 ! NCO+CH4 = CH3+HNCO 9.8E12 0.00 8120 ! CH3+NO=HCN+H2O 1.5E-1 3.523 3950 ! CH3+NO=H2CN+OH 1.5E-1 3.523 3950 ! CH3+NO2=CH3O+NO 4.0E13 -0.20 0 ! PGL 1.06 CH3+N=H2CN+H 7.1E13 0. 0 ! CH3+CN=CH2CN+H 1.0E14 0. 0 ! CH3+HOCN=CH3CN+OH 5.0E12 0. 2000 ! CH2+NO=HCN+OH 2.2E12 0. -378 ! CH2+NO=HCNO+H 1.3E12 0. -378 ! CH2+NO2=CH2O+NO 5.9E13 0. 0 ! CH2+N=HCN+H 5.0E13 0. 0 ! CH2+N2=HCN+NH 1.0E13 0. 74000 ! H2CN+N=N2+CH2 2.0E13 0. 0 ! CH2(S)+NO=HCN+OH 2.0E13 0. 0 ! CH2(S)+NO=CH2+NO 1.0E14 0. 0 ! CH2(S)+HCN=CH3+CN 5.0E13 0. 0 ! CH+NO2=HCO+NO 1.0E14 0. 0 ! CH+NO = HCN+O 4.8E13 0.00 0 ! CH+NO = HCO+N 3.4E13 0.00 0 ! CH+NO = NCO+H 1.9E13 0.00 0 ! CH+N=CN+H 1.3E13 0. 0 ! CH+N2=HCN+N 3.7E07 1.42 20723 ! CH+N2O=HCN+NO 1.9E13 0. -511 ! C+NO=CN+O 2.0E13 0. 0 ! C+NO=CO+N 2.8E13 0. 0 ! C+N2=CN+N 6.3E13 0. 46019 ! C+N2O=CN+NO 5.1E12 0. 0 ! C2H6+CN=C2H5+HCN 1.2E05 2.77 -1788 ! C2H6+NCO = C2H5+HNCO 1.5E-9 6.89 -2910 ! C2H4+CN = C2H3+HCN 5.9E14 -0.24 0 ! C2H3+NO=C2H2+HNO 1.0E12 0. 1000 ! C2H3+N=HCN+CH2 2.0E13 0. 0 ! C2H2+NCO = HCCO+HCN 1.4E12 0.00 1815 ! C2H+NO=CN+HCO 2.1E13 0. 0 ! CH2CO+CN=HCCO+HCN 2.0E13 0. 0 ! HCCO+NO=HCNO+CO 7.2E12 0. 0 ! HCCO+NO=HCN+CO2 1.6E13 0. 0 ! HCCO+NO2=HCNO+CO2 1.6E13 0. 0 ! HCCO+N=HCN+CO 5.0E13 0. 0 ! ! ******************************************** ! * CH3O2/CH3OOH subset * ! ******************************************** ! From RBO.MEC CH3+O2(+M) = CH3O2(+M) 7.8E08 1.20 0 ! CEC94 LOW / 5.4E25 -3.30 0 / ! N2/1.1/ H2O/10/ ! cec94 (Ar) (300-800) UF=2 ! CH3O2+H = CH3O+OH 1.0E14 0.00 0 ! NBS86 ! nbs86 (300-2500) UF=3 ! CH3O2+O = CH3O+O2 3.6E13 0.00 0 ! NBS86 ! nbs86 (300-2500) UF=3 ! CH3O2+OH = CH3OH+O2 6.0E13 0.00 0 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+HO2 = CH3OOH+O2 2.5E11 0.00 -1570 ! CEC94 ! cec94 (298-700) UF=1.3-2.0 ! CH3O2+H2O2 = CH3OOH+HO2 2.4E12 0.00 9940 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+CH2O = CH3OOH+HCO 2.0E12 0.00 11665 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+CH4 = CH3OOH+CH3 1.8E11 0.00 18500 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+CH3 = CH3O+CH3O 2.4E13 0.00 0 ! NBS86 ! nbs86 (300-2500) UF=3 ! CH3O2+CH3O = CH2O+CH3OOH 3.0E11 0.00 0 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+CH2OH = CH2O+CH3OOH 1.2E13 0.00 0 ! NBS86/p ! nbs86 (300-2500) UF=5 ! CH3O2+CH3OH = CH3OOH+CH2OH 1.8E12 0.00 13700 ! NBS86 ! nbs86 (300-2500) UF=5 ! CH3O2+CH3O2 = CH3O+CH3O+O2 1.0E11 0.00 300 ! CEC94 CH3O2+CH3O2 = CH3OH+CH2O+O2 4.0E09 0.00 -2210 ! CEC94 ! cec94 ktot=5.5E10/0/-835 (298-700,UF=1.3-2.0), k1/k2=25/0/1170 ! CH3OOH = CH3O+OH 6.3E14 0.00 42300 ! LIG/LES91 ! LIG/LES91 (600-700,1atm,N2) UF=* ! CH3OOH+H = CH3O2+H2 8.8E10 0.00 1860 ! SLE/WAR77 ! SLE/WAR77 (250-358) UF=* ! CH3OOH+H = CH3O+H2O 8.2E10 0.00 1860 ! SLE/WAR77 ! SLE/WAR77 (250-358) UF=* ! CH3OOH+O = CH3O2+OH 1.0E12 0.00 3000 ! VAG/RAV90/p,est ! VAG/RAV90 ktot=6.4E9 (297K) UF=* ! Ea est similar to cec rec ! cec92/94 ktot=4.2E11/0.57/2762 (250-2200) UF=2 apparently too fast ! CH3OOH+OH = CH3O2+H2O 1.8E12 0.00 -378 ! ATK92/p ! ATK92 (220-430) UF=* CH3O2 channel only 60% (CH2OOH 40%) ! CH3O2+NO = CH3O+NO2 2.53E12 0 -358 ! 92ATK/BAU CH4+NO2=CH3+HONO 1.2E+13 0 30000 !81SLA/GRI ! ! ******************************************** ! * CH3NO2 subset * ! ******************************************** ! CH3NO2(+M) = CH3+NO2(+M) 1.8E16 0 58500 ! GLA/TRO72 LOW/1.3E17 0 42000/ TROE/ 0.183 1.0E-30 1.0E30 / CH3NO2+H = HONO+CH3 3.3E12 0 3730 ! THO/NIL93,KO/FON91 (BRO/HAY96) CH3NO2+H = CH3NO+OH 1.4E12 0 3730 ! THO/NIL93,KO/FON91 (BRO/HAY96) CH3NO2+H = H2CNO2+H2 5.4E02 3.5 5200 ! est ! est as C2H6+H CH3NO2+O = H2CNO2+OH 1.5E13 0 5350 ! SAL/THR77/p (BRO/HAY96) CH3NO2+OH = H2CNO2+H2O 5.0E05 2.0 1000 ! LIU/NIE90,ZAB/LIN89,est ! extrapolation of exp results, assuming T**2 dependence CH3NO2+OH = CH3OH+NO2 2.0E10 0.0 -1000 ! NIE89, est (1 atm) ! 9.6E10 (295 K, 1 atm), assume Ea (pressure dependent) CH3NO2+HO2 = H2CNO2+H2O2 3.0E12 0.0 23000 ! est ! est A factor, Ea = endothermicity+3kcal (as CH3OH+HO2) CH3NO2+O2 = H2CNO2+HO2 2.0E13 0.0 57000 ! est ! A factor as CH3OH+O2, Ea = endothermicity CH3NO2+CH3 = CH4+H2CNO2 5.5E-1 4.0 8300 ! est ! est as C2H6+CH3 CH3NO2+CH2(S) = CH3+H2CNO2 1.2E14 0.0 0 ! est ! est as C2H6+CH2(S) CH3NO2+CH2 = CH3+H2CNO2 6.5E12 0.0 7900 ! est ! est as C2H6+CH2 CH3NO2+CH3O = H2CNO2+CH3OH 3.0E11 0.0 7000 ! est ! est as CH3OH+CH3O, with a 3 kcal increase in Ea CH3NO2+NO2 = H2CNO2+HONO 3.0E11 0.0 32000 ! est ! est as CH3OH+NO2, with a 10.6 kcal increase in Ea (more endothermic) H2CNO2 = CH2O+NO 1.0E13 0 36000 ! (BRO/HAY96) H2CNO2+H = CH3+NO2 5.0E13 0 0 ! est H2CNO2+O = CH2O+NO2 5.0E13 0 0 ! est H2CNO2+OH = CH2OH+NO2 1.0E13 0 0 ! est H2CNO2+OH = CH2O+HONO 1.0E13 0 0 ! est END