! "Mechanism and Modeling of Nitrogen Chemistry in Combustion" in Prog. ! Energy Combust. Sci., Vol. 15, pp 287-338., J.A. Miller and C.T. Bowman ! Entered by M. Kaneshige, 3/11/97 ! This mechanism is the hydrocarbon oxidation mechanism from Appendix A. ELEMENTS H O N AR C END SPECIES H2 H O2 O OH HO2 H2O2 H2O N N2 NO NH NH2 NH3 HNO NO2 NNH N2H2 N2O AR CH4 CO2 CO CH3 C2H6 CH3O CH2O CH2OH CH2 CH2(S) CH HCO C CH2CO C2H2 C3H2 C2H4 C2H3 C2H C2H5 HCCO HCCOH C4H2 C3H3 C4H3 HCN CN H2CN HCNO HOCN HNCO NCO C2N2 END THERMO C3H3 121686C 3H 3 G 0300.00 3000.00 1000.00 1 8.09162521E+00 3.73728504E-03 1.38866471E-06-1.22986044E-09 2.06815847E-13 2 3.54377930E+04-1.82044678E+01 2.50973225E+00 1.71038657E-02-4.57108581E-06 3 -8.28415736E-09 5.43622872E-12 3.70406797E+04 1.10112639E+01 4 C4H3 121686C 4H 3 G 0300.00 5000.00 1000.00 1 8.48742008E+00 8.69089365E-03-2.85444367E-06 4.12007983E-10-2.13010931E-14 2 4.79705547E+04-1.90185089E+01 3.55397129E+00 1.94619857E-02-4.81024836E-06 3 -9.73012249E-09 6.23905355E-12 4.94538633E+04 7.08298683E+00 4 REACTIONS 2CH3(+M)=C2H6(+M) 9.030E+16 -1.20 654 ! 1 LOW /3.180E+41 -7.0 2762/ TROE /6.04E-1 6927.0 0.0 132.0/ H2/2.0/ CO/2.0/ CO2/3.0/ H2O/5.0/ CH3+H(+M)=CH4(+M) 6.000E+16 -1.00 0 ! 2 LOW /8.000E+26 -3.0 0/ SRI /4.50E-1 797.0 979.0 1.0 0.0/ H2/2.0/ CO/2.0/ CO2/3.0/ H2O/5.0/ CH4+O2=CH3+HO2 7.900E+13 0.00 56000 ! 3 CH4+H=CH3+H2 2.200E+04 3.00 8750 ! 4 CH4+OH=CH3+H2O 1.600E+06 2.10 2460 ! 5 CH4+O=CH3+OH 1.020E+09 1.50 8604 ! 5a CH4+HO2=CH3+H2O2 1.800E+11 0.00 18700 ! 6 CH3+HO2=CH3O+OH 2.000E+13 0.00 0 ! 7 CH3+O2=CH3O+O 2.050E+19 -1.57 29229 ! 8 CH3+O=CH2O+H 8.000E+13 0.00 0 ! 9 CH2OH+H=CH3+OH 1.000E+14 0.00 0 ! 10 CH3O+H=CH3+OH 1.000E+14 0.00 0 ! 11 CH3+OH=CH2+H2O 7.500E+06 2.00 5000 ! 12 CH3+H=CH2+H2 9.000E+13 0.00 15100 ! 13 CH3O+M=CH2O+H+M 1.000E+14 0.00 25000 ! 14 CH2OH+M=CH2O+H+M 1.000E+14 0.00 25000 ! 15 CH3O+H=CH2O+H2 2.000E+13 0.00 0 ! 16 CH2OH+H=CH2O+H2 2.000E+13 0.00 0 ! 17 CH3O+OH=CH2O+H2O 1.000E+13 0.00 0 ! 18 CH2OH+OH=CH2O+H2O 1.000E+13 0.00 0 ! 19 CH3O+O=CH2O+OH 1.000E+13 0.00 0 ! 20 CH2OH+O=CH2O+OH 1.000E+13 0.00 0 ! 21 CH3O+O2=CH2O+HO2 6.300E+10 0.00 2600 ! 22 CH2OH+O2=CH2O+HO2 1.480E+13 0.00 1500 ! 23 CH2+H=CH+H2 1.000E+18 -1.56 0 ! 24 CH2+OH=CH+H2O 1.130E+07 2.00 3000 ! 25 CH2+OH=CH2O+H 2.500E+13 0.00 0 ! 26 CH+O2=HCO+O 3.300E+13 0.00 0 ! 27 CH+O=CO+H 5.700E+13 0.00 0 ! 28 CH+OH=HCO+H 3.000E+13 0.00 0 ! 29 CH+CO2=HCO+CO 3.400E+12 0.00 690 ! 30 CH+H=C+H2 1.500E+14 0.00 0 ! 31 CH+H2O=CH2O+H 1.170E+15 -0.75 0 ! 32 CH+CH2O=CH2CO+H 9.460E+13 0.00 -515 ! 33 CH+C2H2=C3H2+H 1.000E+14 0.00 0 ! 34 CH+CH2=C2H2+H 4.000E+13 0.00 0 ! 35 CH+CH3=C2H3+H 3.000E+13 0.00 0 ! 36 CH+CH4=C2H4+H 6.000E+13 0.00 0 ! 37 C+O2=CO+O 2.000E+13 0.00 0 ! 38 C+OH=CO+H 5.000E+13 0.00 0 ! 39 C+CH3=C2H2+H 5.000E+13 0.00 0 ! 40 C+CH2=C2H+H 5.000E+13 0.00 0 ! 41 CH2+CO2=CH2O+CO 1.100E+11 0.00 1000 ! 42 CH2+O=CO+2H 5.000E+13 0.00 0 ! 43 CH2+O=CO+H2 3.000E+13 0.00 0 ! 44 CH2+O2=CO2+2H 1.600E+12 0.00 1000 ! 45 CH2+O2=CH2O+O 5.000E+13 0.00 9000 ! 46 CH2+O2=CO2+H2 6.900E+11 0.00 500 ! 47 CH2+O2=CO+H2O 1.900E+10 0.00 -1000 ! 48 CH2+O2=CO+OH+H 8.600E+10 0.00 -500 ! 49 CH2+O2=HCO+OH 4.300E+10 0.00 -500 ! 50 CH2O+OH=HCO+H2O 3.430E+09 1.18 -447 ! 51 CH2O+H=HCO+H2 2.190E+08 1.77 3000 ! 52 CH2O+M=HCO+H+M 3.310E+16 0.00 81000 ! 53 CH2O+O=HCO+OH 1.800E+13 0.00 3080 ! 54 HCO+OH=H2O+CO 1.000E+14 0.00 0 ! 55 HCO+M=H+CO+M 2.500E+14 0.00 16802 ! 56 CO/1.9/ H2/1.9/ CH4/2.8/ CO2/3.0/ H2O/5.0/ HCO+H=CO+H2 1.190E+13 0.25 0 ! 57 HCO+O=CO+OH 3.000E+13 0.00 0 ! 58 HCO+O=CO2+H 3.000E+13 0.00 0 ! 59 HCO+O2=HO2+CO 3.300E+13 -0.40 0 ! 60 CO+O+M=CO2+M 6.170E+14 0.00 3000 ! 61 CO+OH=CO2+H 1.510E+07 1.30 -758 ! 62 CO+O2=CO2+O 1.600E+13 0.00 41000 ! 63 HO2+CO=CO2+OH 5.800E+13 0.00 22934 ! 64 C2H6+CH3=C2H5+CH4 5.500E-01 4.00 8300 ! 65 C2H6+H=C2H5+H2 5.400E+02 3.50 5210 ! 66 C2H6+O=C2H5+OH 3.000E+07 2.00 5115 ! 67 C2H6+OH=C2H5+H2O 8.700E+09 1.05 1810 ! 68 C2H4+H=C2H3+H2 1.100E+14 0.00 8500 ! 69 C2H4+O=CH3+HCO 1.600E+09 1.20 746 ! 70 C2H4+OH=C2H3+H2O 2.020E+13 0.00 5955 ! 71 CH2+CH3=C2H4+H 3.000E+13 0.00 0 ! 72 H+C2H4(+M)=C2H5(+M) 2.210E+13 0.00 2066 ! 73 LOW/6.37E+27 -2.8 -54/ H2/2.0/ CO/2.0/ CO2/3.0/ H2O/5.0/ C2H5+H=2CH3 1.000E+14 0.00 0 ! 74 C2H5+O2=C2H4+HO2 8.430E+11 0.00 3875 ! 75 C2H2+O=CH2+CO 1.020E+07 2.00 1900 ! 76 C2H2+O=HCCO+H 1.020E+07 2.00 1900 ! 77 H2+C2H=C2H2+H 4.090E+05 2.39 864 ! 78 H+C2H2(+M)=C2H3(+M) 5.540E+12 0.00 2410 ! 79 LOW/2.67E+27 -3.5 2410/ H2/2.0/ CO/2.0/ CO2/3.0/ H2O/5.0/ C2H3+H=C2H2+H2 4.000E+13 0.00 0 ! 80 C2H3+O=CH2CO+H 3.000E+13 0.00 0 ! 81 C2H3+O2=CH2O+HCO 4.000E+12 0.00 -250 ! 82 C2H3+OH=C2H2+H2O 5.000E+12 0.00 0 ! 83 C2H3+CH2=C2H2+CH3 3.000E+13 0.00 0 ! 84 C2H3+C2H=2C2H2 3.000E+13 0.00 0 ! 85 C2H3+CH=CH2+C2H2 5.000E+13 0.00 0 ! 86 OH+C2H2=C2H+H2O 3.370E+07 2.00 14000 ! 87 OH+C2H2=HCCOH+H 5.040E+05 2.30 13500 ! 88 OH+C2H2=CH2CO+H 2.180E-04 4.50 -1000 ! 89 OH+C2H2=CH3+CO 4.830E-04 4.00 -2000 ! 90 HCCOH+H=CH2CO+H 1.000E+13 0.00 0 ! 91 C2H2+O=C2H+OH 3.160E+15 -0.60 15000 ! 92 CH2CO+O=CO2+CH2 1.750E+12 0.00 1350 ! 93 CH2CO+H=CH3+CO 1.130E+13 0.00 3428 ! 94 CH2CO+H=HCCO+H2 5.000E+13 0.00 8000 ! 95 CH2CO+O=HCCO+OH 1.000E+13 0.00 8000 ! 96 CH2CO+OH=HCCO+H2O 7.500E+12 0.00 2000 ! 97 CH2CO(+M)=CH2+CO(+M) 3.000E+14 0.00 70980 ! 98 LOW/3.60E+15 0.0 59270/ C2H+O2=2CO+H 5.000E+13 0.00 1500 ! 99 C2H+C2H2=C4H2+H 3.000E+13 0.00 0 ! 100 H+HCCO=CH2(S)+CO 1.000E+14 0.00 0 ! 101 O+HCCO=H+2CO 1.000E+14 0.00 0 ! 102 HCCO+O2=2CO+OH 1.600E+12 0.00 854 ! 103 CH+HCCO=C2H2+CO 5.000E+13 0.00 0 ! 104 2HCCO=C2H2+2CO 1.000E+13 0.00 0 ! 105 CH2(S)+M=CH2+M 1.000E+13 0.00 0 ! 106 H/0.0/ CH2(S)+CH4=2CH3 4.000E+13 0.00 0 ! 107 CH2(S)+C2H6=CH3+C2H5 1.200E+14 0.00 0 ! 108 CH2(S)+O2=CO+OH+H 3.000E+13 0.00 0 ! 109 CH2(S)+H2=CH3+H 7.000E+13 0.00 0 ! 110 CH2(S)+H=CH2+H 2.000E+14 0.00 0 ! 111 C2H+O=CH+CO 5.000E+13 0.00 0 ! 112 C2H+OH=HCCO+H 2.000E+13 0.00 0 ! 113 2CH2=C2H2+H2 4.000E+13 0.00 0 ! 114 CH2+HCCO=C2H3+CO 3.000E+13 0.00 0 ! 115 CH2+C2H2=C3H3+H 1.200E+13 0.00 6600 ! 116 C4H2+OH=C3H2+HCO 6.660E+12 0.00 -410 ! 117 C3H2+O2=HCO+HCCO 1.000E+13 0.00 0 ! 118 C3H3+O2=CH2CO+HCO 3.000E+10 0.00 2868 ! 119 C3H3+O=CH2O+C2H 2.000E+13 0.00 0 ! 120 C3H3+OH=C3H2+H2O 2.000E+13 0.00 0 ! 121 2C2H2=C4H3+H 2.000E+12 0.00 45900 ! 122 C4H3+M=C4H2+H+M 1.000E+16 0.00 59700 ! 123 CH2(S)+C2H2=C3H3+H 3.000E+13 0.00 0 ! 124 C4H2+O=C3H2+CO 1.200E+12 0.00 0 ! 125 C2H2+O2=HCCO+OH 2.000E+08 1.50 30100 ! 126 C2H2+M=C2H+H+M 4.200E+16 0.00 107000 ! 127 C2H4+M=C2H2+H2+M 1.500E+15 0.00 55800 ! 128 C2H4+M=C2H3+H+M 1.400E+16 0.00 82360 ! 129 H2+O2=2OH 1.700E+13 0.00 47780 ! 130 OH+H2=H2O+H 1.170E+09 1.30 3626 ! 131 O+OH=O2+H 4.000E+14 -0.50 0 ! 132 O+H2=OH+H 5.060E+04 2.67 6290 ! 133 H+O2+M=HO2+M 3.61E+17 -0.72 0 ! 134 H2O/18.6/ CO2/4.2/ H2/2.9/ CO/2.1/ N2/1.3/ OH+HO2=H2O+O2 7.500E+12 0.00 0 ! 135 H+HO2=2OH 1.400E+14 0.00 1073 ! 136 O+HO2=O2+OH 1.400E+13 0.00 1073 ! 137 2OH=O+H2O 6.000E+08 1.30 0 ! 138 2H+M=H2+M 1.000E+18 -1.00 0 ! 139 H2/0.0/ H2O/0.0/ CO2/0.0/ 2H+H2=2H2 9.200E+16 -0.60 0 ! 140 2H+H2O=H2+H2O 6.000E+19 -1.25 0 ! 141 2H+CO2=H2+CO2 5.490E+20 -2.00 0 ! 142 H+OH+M=H2O+M 1.600E+22 -2.00 0 ! 143 H2O/5.0/ H+O+M=OH+M 6.200E+16 -0.60 0 ! 144 H2O/5.0/ 2O+M=O2+M 1.890E+13 0.00 -1788 ! 145 H+HO2=H2+O2 1.250E+13 0.00 0 ! 146 2HO2=H2O2+O2 2.000E+12 0.00 0 ! 147 H2O2+M=2OH+M 1.300E+17 0.00 45500 ! 148 H2O2+H=HO2+H2 1.600E+12 0.00 3800 ! 149 H2O2+OH=H2O+HO2 1.000E+13 0.00 1800 ! 150 CH+N2=HCN+N 3.000E+11 0.00 13600 ! 151 CN+N=C+N2 1.040E+15 -0.50 0 ! 152 CH2+N2=HCN+NH 1.000E+13 0.00 74000 ! 153 H2CN+N=N2+CH2 2.000E+13 0.00 0 ! 154 H2CN+M=HCN+H+M 3.000E+14 0.00 22000 ! 155 C+NO=CN+O 6.600E+13 0.00 0 ! 156 CH+NO=HCN+O 1.100E+14 0.00 0 ! 157 CH2+NO=HCNO+H 1.390E+12 0.00 -1100 ! 158 CH3+NO=HCN+H2O 1.000E+11 0.00 15000 ! 159 CH3+NO=H2CN+OH 1.000E+11 0.00 15000 ! 160 HCCO+NO=HCNO+CO 2.000E+13 0.00 0 ! 161 CH2(S)+NO=HCN+OH 2.000E+13 0.00 0 ! 162 HCNO+H=HCN+OH 1.000E+14 0.00 12000 ! 163 CH2+N=HCN+H 5.000E+13 0.00 0 ! 164 CH+N=CN+H 1.300E+13 0.00 0 ! 165 CO2+N=NO+CO 1.900E+11 0.00 3400 ! 166 HCCO+N=HCN+CO 5.000E+13 0.00 0 ! 167 CH3+N=H2CN+H 3.000E+13 0.00 0 ! 168 C2H3+N=HCN+CH2 2.000E+13 0.00 0 ! 169 C3H3+N=HCN+C2H2 1.000E+13 0.00 0 ! 170 HCN+OH=CN+H2O 1.450E+13 0.00 10929 ! 171 OH+HCN=HOCN+H 5.850E+04 2.40 12500 ! 172 OH+HCN=HNCO+H 1.980E-03 4.00 1000 ! 173 OH+HCN=NH2+CO 7.830E-04 4.00 4000 ! 174 HOCN+H=HNCO+H 1.000E+13 0.00 0 ! 175 HCN+O=NCO+H 1.380E+04 2.64 4980 ! 176 HCN+O=NH+CO 3.450E+03 2.64 4980 ! 177 HCN+O=CN+OH 2.700E+09 1.58 26600 ! 178 CN+H2=HCN+H 2.950E+05 2.45 2237 ! 179 CN+O=CO+N 1.800E+13 0.00 0 ! 180 CN+O2=NCO+O 5.600E+12 0.00 0 ! 181 CN+OH=NCO+H 6.000E+13 0.00 0 ! 182 CN+HCN=C2N2+H 2.000E+13 0.00 0 ! 183 CN+NO2=NCO+NO 3.000E+13 0.00 0 ! 184 CN+N2O=NCO+N2 1.000E+13 0.00 0 ! 185 C2N2+O=NCO+CN 4.570E+12 0.00 8880 ! 186 C2N2+OH=HOCN+CN 1.860E+11 0.00 2900 ! 187 HO2+NO=NO2+OH 2.110E+12 0.00 -479 ! 188 NO2+H=NO+OH 3.500E+14 0.00 1500 ! 189 NO2+O=NO+O2 1.000E+13 0.00 600 ! 190 NO2+M=NO+O+M 1.100E+16 0.00 66000 ! 191 NCO+H=NH+CO 5.000E+13 0.00 0 ! 192 NCO+O=NO+CO 2.000E+13 0.00 0 ! 193 NCO+N=N2+CO 2.000E+13 0.00 0 ! 194 NCO+OH=NO+CO+H 1.000E+13 0.00 0 ! 195 NCO+M=N+CO+M 3.100E+16 -0.50 48000 ! 196 NCO+NO=N2O+CO 1.000E+13 0.00 -390 ! 197 NCO+H2=HNCO+H 8.580E+12 0.00 9000 ! 198 HNCO+H=NH2+CO 2.000E+13 0.00 3000 ! 199 NH+O2=HNO+O 1.000E+13 0.00 12000 ! 200 NH+O2=NO+OH 7.600E+10 0.00 1530 ! 201 NH+NO=N2O+H 2.400E+15 -0.80 0 ! 202 N2O+OH=N2+HO2 2.000E+12 0.00 10000 ! 203 N2O+H=N2+OH 7.600E+13 0.00 15200 ! 204 N2O+M=N2+O+M 1.600E+14 0.00 51600 ! 205 N2O+O=N2+O2 1.000E+14 0.00 28200 ! 206 N2O+O=2NO 1.000E+14 0.00 28200 ! 207 NH+OH=HNO+H 2.000E+13 0.00 0 ! 208 NH+OH=N+H2O 5.000E+11 0.50 2000 ! 209 NH+N=N2+H 3.000E+13 0.00 0 ! 210 NH+H=N+H2 1.000E+14 0.00 0 ! 211 NH2+O=HNO+H 6.630E+14 -0.50 0 ! 212 NH2+O=NH+OH 6.750E+12 0.00 0 ! 213 NH2+OH=NH+H2O 4.000E+06 2.00 1000 ! 214 NH2+H=NH+H2 6.920E+13 0.00 3650 ! 215 NH2+NO=NNH+OH 6.400E+15 -1.25 0 ! 216 NH2+NO=N2+H2O 6.200E+15 -1.25 0 ! 217 NH3+OH=NH2+H2O 2.040E+06 2.04 566 ! 218 NH3+H=NH2+H2 6.360E+05 2.39 10171 ! 219 NH3+O=NH2+OH 2.100E+13 0.00 9000 ! 220 NNH+M=N2+H+M 1.000E+04 0.00 0 ! 221 ! Is there an error in #221? Added the M. NNH+NO=N2+HNO 5.000E+13 0.00 0 ! 222 NNH+H=N2+H2 1.000E+14 0.00 0 ! 223 NNH+OH=N2+H2O 5.000E+13 0.00 0 ! 224 NNH+NH2=N2+NH3 5.000E+13 0.00 0 ! 225 NNH+NH=N2+NH2 5.000E+13 0.00 0 ! 226 NNH+O=N2O+H 1.000E+14 0.00 0 ! 227 HNO+M=H+NO+M 1.500E+16 0.00 48680 ! 228 H2O/10.0/ O2/2.0/ N2/2.0/ H2/2.0/ HNO+OH=NO+H2O 3.600E+13 0.00 0 ! 229 HNO+H=H2+NO 5.000E+12 0.00 0 ! 230 HNO+NH2=NH3+NO 2.000E+13 0.0 1000 ! 231 N+NO=N2+O 3.270E+12 0.30 0 ! 232 N+O2=NO+O 6.400E+09 1.00 6280 ! 233 N+OH=NO+H 3.800E+13 0.00 0 ! 234 END