! This is the mechanism from A.E. Lutz, "A Numerical Study of Thermal Ignition", ! Sandia Report SAND88-8228 (1988). It is identical to the mechanism in ! Lutz, Kee, Miller, Dwyer, and Oppenheim, 22nd Symp. Intl. Combust. p. 1683. ! It is not the same as the mechanism contained in the file lutz-ch4-air. ! The original reference has validation for 2H2+O2+47Ar at 1.1 and 2.2 atm ! and 900-1300 K, and CH4+2O2+25.6Ar at 8E-3 g/cm^2 and 1600-2150 K. ELEMENTS H O C N AR END SPECIES H H2 O O2 OH H2O HO2 H2O2 N2 AR CH CH2CO C2H2 C3H2 C2H4 C C2H5 C2H3 C2H HCCOH HCCO C2H6 C5H3 C4H2 C5H2 C6H2 CH2 CH2(S) CO CO2 HCO CH2O CH3O CH2OH CH3OH CH3 CH4 C3H3 C4H3 END THERMO C5H3 20387C 5H 3 G 0300.00 5000.00 1000.00 1 0.10787622E+02 0.09539619E-01-0.03206744E-04 0.04733323E-08-0.02512135E-12 2 0.06392904E+06-0.03005444E+03 0.04328720E+02 0.02352480E+00-0.05856723E-04 3 -0.12154494E-07 0.07726478E-10 0.06588531E+06 0.04173258E+02 4 CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 2.99560618E+00 6.68132119E-03-2.62895469E-06 4.73715289E-10-3.21251747E-14 2 -1.53203691E+04 6.91257238E+00 1.65273118E+00 1.26314387E-02-1.88816848E-05 3 2.05003143E-08-8.41323712E-12-1.48654043E+04 1.37848196E+01 4 CH2OH 120186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 6.32752037E+00 3.60827078E-03-3.20154726E-07-1.93874999E-10 3.50970473E-14 2 -4.47450928E+03-8.32936573E+00 2.86262846E+00 1.00152725E-02-5.28543581E-07 3 -5.13853982E-09 2.24604103E-12-3.34967871E+03 1.03979378E+01 4 CH3 121286C 1H 3 G 0300.00 5000.00 1000.00 1 2.84405160E+00 6.13797410E-03-2.23034522E-06 3.78516080E-10-2.45215903E-14 2 1.64378086E+04 5.45269728E+00 2.43044281E+00 1.11240987E-02-1.68022034E-05 3 1.62182872E-08-5.86495262E-12 1.64237813E+04 6.78979397E+00 4 CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 3.77079964E+00 7.87149742E-03-2.65638391E-06 3.94443145E-10-2.11261638E-14 2 1.27832520E+02 2.92957497E+00 2.10620403E+00 7.21659511E-03 5.33847197E-06 3 -7.37763628E-09 2.07561052E-12 9.78601074E+02 1.31521769E+01 4 CH3OH 121686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 4.02906132E+00 9.37659293E-03-3.05025424E-06 4.35879333E-10-2.22472323E-14 2 -2.61579102E+04 2.37819576E+00 2.66011524E+00 7.34150782E-03 7.17005059E-06 3 -8.79319373E-09 2.39057038E-12-2.53534844E+04 1.12326307E+01 4 ! C3H3 and C4H3 added (and adapted) from NASA database C3H3 BUR 92C 3.H 3. G 200.000 6000.000 1000.00 1 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4 C4H3 L 9/89C 4H 3 G 298.150 6000.000 1000.00 1 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3 -0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4 END REACTIONS CH3+CH3(+M)=C2H6(+M) 9.03E+16 -1.18 653.0 ! 1 LOW/3.18E41 -7.03 2762./ TROE/0.6041 6927. 132./ H2/2/ CO/2/ CO2/3/ H2O/5/ CH3+H(+M)=CH4(+M) 6.00E+16 -1.00 0.0 ! 2 JAM-BOW LOW/8.0E26 -3.0 0.0/ H2/2/ CO/2/ CO2/3/ H2O/5/ CH4+O2=CH3+HO2 7.90E+13 0.0 56000.0 ! 3 CH4+H=CH3+H2 2.20E+04 3.0 8750.0 ! 4 CLARK$DOVE !CH4+O=CH3+OH .160E+07 2.360 7400.000 ! FELDER$FONTIJN CH4+OH=CH3+H2O 1.60E+06 2.1 2460.0 ! 5 TULLY$RAVI !CH4+HO2=CH3+H2O2 1.6E+06 0.0 18700. ! Shepherd's orig. 6 CH4+HO2=CH3+H2O2 1.8E+11 0.0 18700.0 ! 6 CH3+HO2=CH3O+OH 2.0E+13 0.0 0.0 ! 7 CH3+O=CH2O+H 6.80E+13 0.0 0.0 ! 8 JAM-BOW CH3+O2=CH3O+O 2.05E19 -1.57 29229.0 ! 9 CH2OH+H=CH3+OH 1.0E+14 0.0 0.0 ! 10 TSANG !CH2OH+H=CH3+OH 0.96E+14 0.0 0.0 ! 10 TSANG - orig. CH3O+H=CH3+OH 1.0E+14 0.0 0.0 ! 11 EST JAM !CH3+OH=CH2O+H2 .100E+13 .000 .000 ! JAM-BOW CH3+OH=CH2+H2O 7.5E+6 2.0 5000.0 ! 12 CH3+H=CH2+H2 9.0E+13 0.0 15100.0 ! 13 CH3O+M=CH2O+H+M 1.00E+14 0.0 25000.0 ! 14 PG CH2OH+M=CH2O+H+M 1.00E+14 0.0 25000.0 ! 15 JAM-BOW CH3O+H=CH2O+H2 2.00E+13 0.0 0.0 ! 16 PG CH2OH+H=CH2O+H2 2.00E+13 0.0 0.0 ! 17 JAM-BOW CH3O+OH=CH2O+H2O 1.00E+13 0.0 0.0 ! 18 PG CH2OH+OH=CH2O+H2O 1.00E+13 0.0 0.0 ! 19 JAM-BOW CH3O+O=CH2O+OH 1.00E+13 0.0 0.0 ! 20 PG CH2OH+O=CH2O+OH 1.00E+13 0.0 0.0 ! 21 JAM-BOW CH3O+O2=CH2O+HO2 6.3E+10 0.0 2600.0 ! 22 CH2OH+O2=CH2O+HO2 1.48E+13 0.0 1500.0 ! 23 CH2+H=CH+H2 1.0E+18 -1.56 0.0 ! 24 CH2+OH=CH+H2O 1.13E+07 2.0 3000.0 ! 25 orig. absent !CH2+OH=CH2O+H 2.5E7 0.0 0.0 ! 26 orig. CH2+OH=CH2O+H 2.5E+13 0.0 0.0 ! 26 CH+O2=HCO+O 3.3E+13 0.0 0.0 ! 27 CH+O=CO+H 5.7E+13 0.0 0.0 ! 28 CH+OH=HCO+H 3.0E+13 0.0 0.0 ! 29 !CH+CO2=HCO+CO 3.4E+12 0.0 0.0 ! 30 orig CH+CO2=HCO+CO 3.4E+12 0.0 690.0 ! 30 CH+H=C+H2 1.5E+14 0.0 0.0 ! 31 CH+H2O=CH2O+H 4.57E+14 -0.75 0.0 ! 32 CH+CH2O=CH2CO+H 9.46E+13 0.0 -515.0 ! 33 CH+C2H2=C3H2+H 1.E+14 0.0 0.0 ! 34 CH+CH2=C2H2+H 4.E+13 0.0 0.0 ! 35 CH+CH3=C2H3+H 3.E+13 0.0 0.0 ! 36 CH+CH4=C2H4+H 6.E+13 0.0 0.0 ! 37 C+O2=CO+O 2.E+13 0.0 0.0 ! 38 C+OH=CO+H 5.E+13 0.0 0.0 ! 39 C+CH3=C2H2+H 5.E+13 0.0 0.0 ! 40 C+CH2=C2H+H 5.E+13 0.0 0.0 ! 41 CH2+CO2=CH2O+CO 1.1E+11 0.0 1000.0 ! 42 CH2+O=CO+H+H 5.E+13 0.0 0.0 ! 43 CH2+O=CO+H2 3.E+13 0.0 0.0 ! 44 CH2+O2=CO2+H+H 1.6E+12 0.0 1000.0 ! 45 CH2+O2=CH2O+O 5.E+13 0.0 9000.0 ! 46 CH2+O2=CO2+H2 6.9E+11 0.0 500.0 ! 47 CH2+O2=CO+H2O 1.9E+10 0.0 -1000.0 ! 48 CH2+O2=CO+OH+H 8.6E+10 0.0 -500.0 ! 49 CH2+O2=HCO+OH 4.3E+10 0.0 -500.0 ! 50 !CH2O+OH=HCO+H2O .720E+06 2.460 -970.000 ! 51 LIN orig CH2O+OH=HCO+H2O 3.43E+09 1.18 -447.0 ! 51 LIN !CH2O+H=HCO+H2 .761E+08 1.660 1987.000 ! 52 LIN orig CH2O+H=HCO+H2 2.19E+08 1.77 3000.0 ! 52 LIN CH2O+M=HCO+H+M 3.31E+16 0.0 81000.0 ! 53 DEAN,C$F 1980 !CH2O+O=HCO+OH .170E+07 2.300 1480.000 ! 54 LIN orig CH2O+O=HCO+OH 1.80E+13 0.0 3080.0 ! 54 LIN !CH2O+O=CO2+2H .350E+06 2.400 1360.000 ! LIN HCO+OH=H2O+CO 1.00E+14 0.0 0.0 ! 55 TEMPS HCO+M=H+CO+M 2.50E+14 0.0 16802.0 ! 56 WARNATZ,WAG$BOW CO/1.87/ H2/1.87/ CH4/2.81/ CO2/3./ H2O/5./ !HCO+H=CO+H2 .168E+14 .250 .000 ! 57 HARD.$WAG. 21ST, JAM - orig HCO+H=CO+H2 1.19E+13 0.25 0.0 ! 57 HARD.$WAG. 21ST, JAM HCO+O=CO+OH 3.00E+13 0.0 0.0 ! 58 PG HCO+O=CO2+H 3.00E+13 0.0 0.0 ! 59 PG HCO+O2=HO2+CO 3.30E+13 -0.4 0.0 ! 60 - orig absent CO+O+M=CO2+M 6.17E+14 0.0 3000.0 ! 61 NBS CO+OH=CO2+H 1.51E+07 1.3 -758.0 ! 62 BAULCH$DRYS CO+O2=CO2+O 1.60E+13 0.0 41000.0 ! 63 BRABBS,BELLES,13TH !CH3O+CH3=CH2O+CH4 .240E+14 .000 .000 ! TSANG !CH3O+CH3O=CH2O+CH3OH .600E+14 .000 .000 ! TSANG !CH3OH+H=CH2OH+H2 .210E+08 2.110 4870.000 ! TSANG !CH3O+H2=CH3OH+H .100E+12 .000 9000.000 !CH3OH+OH=CH2OH+H2O .660E+05 2.530 -960.000 ! TSANG !CH3OH+OH=CH3O+H2O .100E+14 .000 5000.000 !CH3OH+O=CH2OH+OH .388E+06 2.500 3080.000 ! TSANG !CH2O+CH3=CH4+HCO .550E+04 2.810 5860.000 ! TSANG !CH3O+HCO=CH3OH+CO .900E+14 .000 .000 ! TSANG !CH2OH+HCO=CH3OH+CO .120E+15 .000 .000 ! TSANG !CH2OH+HCO=CH2O+CH2O .180E+15 .000 .000 ! TSANG !CH3+HCO=CH4+CO .120E+15 .000 .000 ! TSANG !CH3O+CH4=CH3OH+CH3 .160E+12 .000 8840.000 ! TSANG !CH2OH+CH4=CH3OH+CH3 .220E+02 3.140 16200.000 ! TSANG !CH3O+CO=CH3+CO2 .160E+14 .000 11800.000 ! TSANG !CH2OH+CH3=CH2O+CH4 .240E+13 .000 .000 ! TSANG !CH3OH+CH3O=CH3OH+CH2OH .300E+12 .000 4070.000 ! TSANG !CH2OH+CH2O=CH3OH+HCO .550E+04 2.810 5860.000 ! TSANG !CH3O+CH2O=CH3OH+HCO .100E+12 .000 3000.000 ! TSANG HO2+CO=CO2+OH 5.8E+13 0.0 22934.0 ! 64 C2H6+CH3=C2H5+CH4 5.5E-1 4.0 8300.0 ! 65 C2H6+H=C2H5+H2 5.4E+2 3.5 5210.0 ! 66 C2H6+O=C2H5+OH 3.E+7 2.0 5115.0 ! 67 C2H6+OH=C2H5+H2O 8.7E+9 1.05 1810.0 ! 68 C2H4+H=C2H3+H2 1.1E+14 0.0 8500.0 ! 69 C2H4+O=CH3+HCO 1.6E+9 1.2 746.0 ! 70 C2H4+OH=C2H3+H2O 2.02E+13 0.0 5955.0 ! 71 CH2+CH3=C2H4+H 3.0E+13 0.0 0.0 ! 72 H+C2H4(+M)=C2H5(+M) 2.210E+13 0.0 2066.0 ! 73 LOW/6.37E24 -2.76 -54./ H2/2/ CO/2/ CO2/3/ H2O/5/ C2H5+H=CH3+CH3 3.6E+13 0.0 0.0 ! 74 C2H5+O2=C2H4+HO2 8.43E+11 0.0 3875.0 ! 75 C2H2+O=CH2+CO 1.02E+07 2.0 1900.0 ! 76 C2H2+O=HCCO+H 1.02E+07 2.0 1900.0 ! 77 H2+C2H=C2H2+H 4.09E+05 2.39 864.0 ! 78 H+C2H2(+M)=C2H3(+M) 5.54E+12 0.00 2410.0 ! 79 LOW/2.68E27 -3.5 2410./ H2/2/ CO/2/ CO2/3/ H2O/5/ C2H3+H=C2H2+H2 4.0E+13 0.00 0.0 ! 80 C2H3+O=CH2CO+H 3.0E+13 0.00 0.0 ! 81 C2H3+O2=CH2O+HCO 4.0E+12 0.00 -250.0 ! 82 C2H3+OH=C2H2+H2O 5.0E+12 0.00 0.0 ! 83 C2H3+CH2=C2H2+CH3 3.0E+13 0.00 0.0 ! 84 C2H3+C2H=C2H2+C2H2 3.0E+13 0.00 0.0 ! 85 C2H3+CH=CH2+C2H2 5.0E+13 0.00 0.0 ! 86 OH+C2H2=C2H+H2O 2.05E+6 2.30 12000.0 ! 87 OH+C2H2=HCCOH+H 5.05E+5 2.30 12000.0 ! 88 OH+C2H2=CH2CO+H 1.58E+3 2.50 2500.0 ! 89 OH+C2H2=CH3+CO 1.5E+2 2.50 2500.0 ! 90 HCCOH+H=CH2CO+H 1.0E+13 0.0 0.0 ! 91 C2H2+O=C2H+OH 3.16E+15 -0.6 15000.0 ! 92 CH2CO+O=CO2+CH2 1.75E+12 0.0 1350.0 ! 93 CH2CO+H=CH3+CO 1.13E+13 0.0 3428.0 ! 94 CH2CO+H=HCCO+H2 5.00E+13 0.0 8000.0 ! 95 CH2CO+O=HCCO+OH 1.00E+13 0.0 8000.0 ! 96 !CH2CO+OH=HCCO+H2O 7.50E+13 0.0 2000.0 ! 97 orig CH2CO+OH=HCCO+H2O 7.50E+12 0.0 2000.0 ! 97 CH2CO(+M)=CH2+CO(+M) 3.00E+14 0.0 70980.0 ! 98 LOW/3.6E15 0.0 59270./ C2H+O2=CO+CO+H 5.00E+13 0.0 1500.0 ! 99 C2H+C2H2=C4H2+H 3.00E+13 0.0 0.0 ! 100 H+HCCO=CH2(S)+CO 1.0E+14 0.0 0.0 ! 101 O+HCCO=H+CO+CO 1.0E+14 0.0 0.0 ! 102 HCCO+O2=CO+CO+OH 1.6E+12 0.0 854.0 ! 103 CH+HCCO=C2H2+CO 5.0E+13 0.0 0.0 ! 104 HCCO+HCCO=C2H2+CO+CO 1.0E+13 0.0 0.0 ! 105 CH2(S)+M=CH2+M 1.0E+13 0.0 0.0 ! 106 H/0/ CH2(S)+CH4=CH3+CH3 4.0E+13 0.0 0.0 ! 107 CH2(S)+C2H6=CH3+C2H5 1.2E+14 0.0 0.0 ! 108 CH2(S)+O2=CO+OH+H 3.E+13 0.0 0.0 ! 109 CH2(S)+H2=CH3+H 7.E+13 0.0 0.0 ! 110 CH2(S)+H=CH2+H 2.E+14 0.0 0.0 ! 111 C2H+O=CH+CO 5.E+13 0.0 0.0 ! 112 C2H+OH=HCCO+H 2.E+13 0.0 0.0 ! 113 CH2+CH2=C2H2+H2 4.E+13 0.0 0.0 ! 114 CH2+HCCO=C2H3+CO 3.E+13 0.0 0.0 ! 115 CH2+C2H2=C3H3+H 1.2E+13 0.0 6600.0 ! 116 C4H2+OH=C3H2+HCO 6.66E+12 0.0 -410.0 ! 117 C3H2+O2=HCO+HCCO 1.0E+13 0.0 0.0 ! 118 C3H3+O2=CH2CO+HCO 3.0E+10 0.0 2868.0 ! 119 C3H3+O=CH2O+C2H 2.0E+13 0.0 0.0 ! 120 C3H3+OH=C3H2+H2O 2.0E+13 0.0 0.0 ! 121 C2H2+C2H2=C4H3+H 2.0E+12 0.0 45900.0 ! 122 C4H3+M=C4H2+H+M 1.0E+16 0.0 59700.0 ! 123 CH2+C4H2=C5H3+H 1.3E+13 0.0 4326.0 ! 124 CH+C4H2=C5H2+H 1.0E+14 0.0 0.0 ! 125 CH2(S)+C2H2=C3H3+H 3.0E+13 0.0 0.0 ! 126 CH2(S)+C4H2=C5H3+H 3.0E+13 0.0 0.0 ! 127 C4H2+O=C3H2+CO 1.2E+12 0.0 0.0 ! 128 C4H2+C2H=C6H2+H 4.0E+13 0.0 0.0 ! 129 C2H2+O2=HCCO+OH 2.0E+08 1.5 30100.0 ! 130 C2H2+M=C2H+H+M 4.2E+16 0.0 107000.0 ! 131 C2H4+M=C2H2+H2+M 1.5E+15 0.0 55800.0 ! 132 C2H4+M=C2H3+H+M 1.4E+15 0.0 82360.0 ! 133 H+H+CO2=H2+CO2 5.49E+20 -2.0 0.0 ! 134 D-L H2+O2=2OH 1.70E+13 0.0 47780.0 ! 135 JAM-BOW OH+H2=H2O+H 1.17E+09 1.300 3626.0 ! 136 D-L$W O+OH=O2+H 4.00E+14 -0.500 0.0 ! 137 JAM 1986 O+H2=OH+H 5.06E+04 2.670 6290.0 ! 138 KLEMM,ET AL 1986 H+O2+M=HO2+M 3.61E17 -0.72 0.0 ! 139 H2O/18.6/ CO2/4.2/ H2/2.86/ CO/2.11/ N2/1.26/ OH+HO2=H2O+O2 7.5E+12 0.0 0.0 ! 140 H+HO2=OH+OH 1.4E+14 0.0 1073.0 ! 141 O+HO2=O2+OH 1.4E+13 0.0 1073.0 ! 142 2OH=O+H2O 6.00E+08 1.3 0.0 ! 143 COHEN-WEST. H+H+M=H2+M 1.00E+18 -1.0 0.0 ! 144 - orig. absent H+H+H2=H2+H2 9.20E+16 -0.6 0.0 ! 145 JAM-BOW H+H+H2O=H2+H2O 6.00E+19 -1.250 0.0 ! 146 JAM-BOW H+OH+M=H2O+M 1.60E+22 -2.0 0.0 ! 147 D-L H2O/5/ H+O+M=OH+M 6.20E+16 -0.6 0.0 ! 148 D-L H2O/5/ O+O+M=O2+M 1.89E+13 0.0 -1788.0 ! 149 NBS H+HO2=H2+O2 1.25E+13 0.0 0.0 ! 150 HO2+HO2=H2O2+O2 2.00E+12 0.0 0.0 ! 151 H2O2+M=OH+OH+M 1.3E+17 0.0 45500.0 ! 152 H2O2+H=HO2+H2 1.6E+12 0.0 3800.0 ! 153 H2O2+OH=H2O+HO2 1.0E+13 0.0 1800.0 ! 154 END