! Z46, methane mechanism ! Developed by N. Zettervall, 2022-05-02, FOI, Sweden ! Report number: ! FOI-D--1152--SE ! Thermo data from GOOS BURCAT ! Transport data from USCII C2H4 ELEM H O C N END SPECIES CH4 ! RRHOg8/99 O2 ! REFELEMENTRUS89 N2 ! REFELEMENTG8/02 H2O CO2 H O OH ! HYDROXYLRADIIU3/03 HO2 H2 ! REFELEMENTtpis78 CO H2O2 HCO CH2O ! Formaldehydeg8/88 CH3 CH3O ! METHOXYRADIU1/03 CH2 ! SINGLETIU3/03 CH END THERMO ALL 200.000 1000.000 6000.000 CH4 C 1H 4 G200.000 6000.000 1000.000 1 1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2 -1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3 -4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00 4 O2 O 2 G200.000 6000.000 1000.000 1 3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2 -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 N2 N 2 G200.000 6000.000 1000.000 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 4 H2O H 2O 1 G200.000 6000.000 1000.000 1 2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2 -2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3 -5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4 CO2 C 1O 2 G200.000 6000.000 1000.000 1 4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2 -4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3 2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4 H H 1 G200.000 6000.000 1000.000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4 O O 1 G200.000 6000.000 1000.000 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 OH H 1O 1 G200.000 6000.000 1000.000 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 HO2 H 1O 2 G200.000 5000.000 1000.000 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 4 H2 H 2 G200.000 6000.000 1000.000 1 2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2 -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 CO C 1O 1 G200.000 6000.000 1000.000 1 3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2 -1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3 9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4 H2O2 H 2O 2 G200.000 6000.000 1000.000 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 4 HCO C 1H 1O 1 G200.000 6000.000 1000.000 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 4 CH2O C 1H 2O 1 G200.000 6000.000 1000.000 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.44922756E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43227879E+04 6.02798058E-01 4 CH3 C 1H 3 G200.000 6000.000 1000.000 1 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4 CH3O C 1H 3O 1 G200.000 6000.000 1000.000 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 4 CH2 C 1H 2 G200.000 6000.000 1000.000 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 4 CH C 1H 1 G200.000 6000.000 1000.000 1 2.52093690E+00 1.76536390E-03-4.61476600E-07 5.92896750E-11-3.34745010E-15 2 7.09948780E+04 7.40518290E+00 3.48975830E+00 3.24321600E-04-1.68997510E-06 3 3.16284200E-09-1.40618030E-12 7.06607550E+04 2.08428410E+00 4 END REACTIONS CAL/MOLE MOLE H + O2 => O + OH 155000000000000.03 0.0 16800.0 O + OH => H + O2 12000000000000.002 0.0 690.0 H2 + O => H + OH 18000000000.000004 1.0 8826.0 H + OH => H2 + O 8000000000.000001 1.0 6760.0 H2 + OH => H + H2O 1170000000.0000002 1.3 3626.0 H + H2O => H2 + OH 5090000000.000001 1.3 18588.0 2 OH => H2O + O 600000000.0000001 1.3 0.0 H2O + O => 2 OH 5900000000.000001 1.3 17029.000000000004 H + O2 + M => HO2 + M 1.6000000000000003e+18 -0.8 0.0 CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/ H + HO2 => 2 OH 150000000000000.03 0.0 1004.0 H + HO2 => H2 + O2 25000000000000.004 0.0 699.9999999999999 HO2 + OH => H2O + O2 20000000000000.004 0.0 1000.0 CO + OH => CO2 + H 15100000.000000004 1.3 -758.0 CO2 + H => CO + OH 1570000000.0000002 1.3 21000.0 CH4 (+M) => CH3 + H (+M) 630000000000000.0 0.0 104000.0 LOW /1.0000000000000002e+17 0.0 86000.0/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/ CH3 + H (+M) => CH4 (+M) 5200000000000.001 0.0 -1310.0 LOW /825000000000000.1 0.0 -19310.0/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/ CH4 + H => CH3 + H2 22000.000000000004 3.0 8750.0 CH3 + H2 => CH4 + H 957.0000000000002 3.0 8750.0 CH4 + OH => CH3 + H2O 1600000.0000000002 2.1 2460.0 CH3 + H2O => CH4 + OH 302000.00000000006 2.1 17422.0 CH3 + O => CH2O + H 68000000000000.016 0.0 0.0 CH2O + H => H2 + HCO 90000000000000.02 0.0 3991.0 CH2O + OH => H2O + HCO 30000000000000.004 0.0 1195.0 H + HCO => CO + H2 40000000000000.01 0.0 0.0 HCO + M => CO + H + M 160000000000000.03 0.0 14700.0 CH3 + O2 => CH3O + O 40000000000000.01 0.0 25652.0 CH3O + H => CH2O + H2 20000000000000.004 0.0 0.0 CH3O + M => CH2O + H + M 24000000000000.004 0.0 28812.0 2 HO2 => H2O2 + O2 80000000000000.02 0.0 0.0 H2O2 + M => 2 OH + M 1.3000000000000002e+17 0.0 45500.0 2 OH + M => H2O2 + M 986000000000000.2 0.0 -5070.0 H2O2 + OH => H2O + HO2 10000000000000.002 0.0 1800.0 H2O + HO2 => H2O2 + OH 28600000000000.004 0.0 32790.0 H + OH + M => H2O + M 2.2000000000000004e+22 -2.0 0.0 2 H + M => H2 + M 1.8000000000000003e+18 -1.0 0.0 CH3 + OH => CH2 + H2O 7600000.000000002 2.0 5000.0 CH2 + O => CO + H2 30000000000000.004 0.0 0.0 CH2 + OH => CH + H2O 11300000.000000002 2.0 3000.0 CH + O => CO + H 57000000000000.01 0.0 0.0 CH + OH => H + HCO 30000000000000.004 0.0 0.0 CH + O2 => HCO + O 33000000000000.004 0.0 0.0 CH + CO2 => CO + HCO 84000000000000.02 0.0 200.0 CH4 + HO2 => CH3 + H2O2 11.300000000000002 3.74 14010.0 CH3 + HO2 => CH4 + O2 116000.00000000001 2.23 -3022.0 CO2 + M => CO + O + M 10000000000.000002 0.0 45500.0 CH4 + O2 => CH3 + HO2 100000.00000000001 2.23 58000.0 END TRANSPORT CH4 2 141.400 3.746 0.000 2.600 13.000 O2 1 107.400 3.458 0.000 1.600 3.800 N2 1 97.530 3.621 0.000 1.760 4.000 H2O 2 572.400 2.605 1.844 0.000 4.000 CO2 1 244.000 3.763 0.000 2.650 2.100 H 0 145.000 2.050 0.000 0.000 0.000 O 0 80.000 2.750 0.000 0.000 0.000 OH 1 80.000 2.750 0.000 0.000 0.000 HO2 2 107.400 3.458 0.000 0.000 1.000 H2 1 38.000 2.920 0.000 0.790 280.000 CO 1 98.100 3.650 0.000 1.950 1.800 H2O2 2 107.400 3.458 0.000 0.000 3.800 HCO 2 498.000 3.590 0.000 0.000 0.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 CH3 1 144.000 3.800 0.000 0.000 0.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH2 1 144.000 3.800 0.000 0.000 0.000 CH 1 80.000 2.750 0.000 0.000 0.000 END