! Note: Due to the significant structural deficiencies of the San Diego 2018 model, ! the optimized rate coefficients should by no means be considered as recommended physical values. ! A compact kinetic reaction mechanism for the oxidation of NH3/H2 mixtures Journal of Ammonia Energy, 2025 Alnasif A, Jójka J, Papp M, Szanthoffer AG, Kovaleva M, Turányi T, Mashruk S, Valera-Medina* A, Nagy* T !============================= Optimized mechanism ============================== ! Generated by Optima++ v2.5.0 on 2024-06-12 18:14 ! Original mechanism: SanDiego2018_C0 !------------------------------Modified parameters------------------------------- ! Reaction R0001 H+O2=OH+O (3 parameters) ! ! Parameter original --> optimized ! A 3.5200E+16 --> 3.1695E+19 ! n -7.0000E-01 --> -1.5561E+00 ! E 8.5899E+03 --> 9.4291E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0002 H2+O=OH+H (3 parameters) ! ! Parameter original --> optimized ! A 5.0600E+04 --> 7.6487E-07 ! n 2.6700E+00 --> 5.7870E+00 ! E 3.1656E+03 --> -4.6407E+01 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0003 H2+OH=H2O+H (3 parameters) ! ! Parameter original --> optimized ! A 1.1700E+09 --> 4.6114E+04 ! n 1.3000E+00 --> 2.7183E+00 ! E 1.8293E+03 --> 7.8220E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0004 H2O+O=OH+OH (3 parameters) ! ! Parameter original --> optimized ! A 7.0000E+05 --> 1.1033E+03 ! n 2.3300E+00 --> 3.1363E+00 ! E 7.3210E+03 --> 5.7822E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0005 H+H+M=H2+M (3 parameters) ! ! Parameter original --> optimized ! A 1.3000E+18 --> 1.5187E+14 ! n -1.0000E+00 --> -2.3649E-02 ! E 0.0000E+00 --> -1.5713E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0006 H+OH+M=H2O+M (3 parameters) ! ! Parameter original --> optimized ! A 4.0000E+22 --> 1.6750E+19 ! n -2.0000E+00 --> -1.1319E+00 ! E 0.0000E+00 --> -5.2946E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0007 O+O+M=O2+M (3 parameters) ! ! Parameter original --> optimized ! A 6.1700E+15 --> 2.6941E+10 ! n -5.0000E-01 --> 9.7083E-01 ! E 0.0000E+00 --> -8.4113E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0008 H+O+M=OH+M (3 parameters) ! ! Parameter original --> optimized ! A 4.7100E+18 --> 1.0236E+22 ! n -1.0000E+00 --> -2.0026E+00 ! E 0.0000E+00 --> 1.2031E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0009 H+O2+M=HO2+M (6 parameters) ! ! Parameter original --> optimized ! A 4.6500E+12 --> 3.7108E+10 ! n 4.4000E-01 --> 9.9477E-01 ! E 0.0000E+00 --> -1.0292E+03 ! LPA 5.7500E+19 --> 5.9260E+26 ! LPn -1.4000E+00 --> -3.5306E+00 ! LPE 0.0000E+00 --> 1.9701E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0010 HO2+H=OH+OH (3 parameters) ! ! Parameter original --> optimized ! A 7.0800E+13 --> 3.9178E+08 ! n 0.0000E+00 --> 1.4777E+00 ! E 1.4841E+02 --> -1.2365E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0011 HO2+H=H2+O2 (3 parameters) ! ! Parameter original --> optimized ! A 1.6600E+13 --> 2.7739E+16 ! n 0.0000E+00 --> -7.2370E-01 ! E 4.1410E+02 --> 1.5860E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0012 HO2+H=H2O+O (3 parameters) ! ! Parameter original --> optimized ! A 3.1000E+13 --> 6.4421E+09 ! n 0.0000E+00 --> 9.7958E-01 ! E 8.6596E+02 --> -4.0523E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0013 HO2+O=OH+O2 (3 parameters) ! ! Parameter original --> optimized ! A 2.0000E+13 --> 1.4036E+15 ! n 0.0000E+00 --> -5.2524E-01 ! E 0.0000E+00 --> 3.8386E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0014 DUP1_HO2+OH=H2O+O2 (3 parameters) ! ! Parameter original --> optimized ! A 7.0000E+12 --> 3.4105E+05 ! n 0.0000E+00 --> 2.1975E+00 ! E -5.5085E+02 --> -2.5218E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0015 DUP2_HO2+OH=H2O+O2 (3 parameters) ! ! Parameter original --> optimized ! A 4.5000E+14 --> 2.0619E+14 ! n 0.0000E+00 --> 7.2095E-02 ! E 5.5001E+03 --> 5.4089E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0017 DUP1_HO2+HO2=H2O2+O2 (3 parameters) ! ! Parameter original --> optimized ! A 1.0300E+14 --> 1.4809E+05 ! n 0.0000E+00 --> 2.5087E+00 ! E 5.5566E+03 --> 2.9483E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0018 DUP2_HO2+HO2=H2O2+O2 (3 parameters) ! ! Parameter original --> optimized ! A 1.9400E+11 --> 2.2697E+10 ! n 0.0000E+00 --> 4.1224E-01 ! E -7.0901E+02 --> -1.0230E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0019 H2O2+H=HO2+H2 (3 parameters) ! ! Parameter original --> optimized ! A 2.3000E+13 --> 5.9477E+16 ! n 0.0000E+00 --> -1.0949E+00 ! E 4.0006E+03 --> 5.4330E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0020 H2O2+H=H2O+OH (3 parameters) ! ! Parameter original --> optimized ! A 1.0000E+13 --> 3.8426E+18 ! n 0.0000E+00 --> -1.6172E+00 ! E 1.8041E+03 --> 3.4836E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0021 DUP1_H2O2+OH=H2O+HO2 (3 parameters) ! ! Parameter original --> optimized ! A 1.7400E+12 --> 5.0557E+09 ! n 0.0000E+00 --> 7.8003E-01 ! E 7.2163E+02 --> 3.4204E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0022 DUP2_H2O2+OH=H2O+HO2 (3 parameters) ! ! Parameter original --> optimized ! A 7.5900E+13 --> 3.6857E+17 ! n 0.0000E+00 --> -1.1386E+00 ! E 3.6599E+03 --> 4.4217E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0023 H2O2+O=HO2+OH (3 parameters) ! ! Parameter original --> optimized ! A 9.6300E+06 --> 6.8270E+10 ! n 2.0000E+00 --> 9.3227E-01 ! E 2.0085E+03 --> 3.3199E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0024 N2+O=N+NO (3 parameters) ! ! Parameter original --> optimized ! A 1.4700E+13 --> 1.8771E+10 ! n 3.0000E-01 --> 1.0223E+00 ! E 3.7886E+04 --> 3.6755E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0025 N+O2=NO+O (3 parameters) ! ! Parameter original --> optimized ! A 6.4000E+09 --> 7.1588E+08 ! n 1.0000E+00 --> 1.3399E+00 ! E 3.1632E+03 --> 2.8289E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0026 N+OH=NO+H (3 parameters) ! ! Parameter original --> optimized ! A 3.8000E+13 --> 5.5710E+06 ! n 0.0000E+00 --> 1.9669E+00 ! E 0.0000E+00 --> -1.3592E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0027 NH+H=N+H2 (3 parameters) ! ! Parameter original --> optimized ! A 1.0000E+14 --> 3.2684E+12 ! n 0.0000E+00 --> 6.0309E-01 ! E 0.0000E+00 --> -2.1019E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0028 NH+O=NO+H (3 parameters) ! ! Parameter original --> optimized ! A 9.2000E+13 --> 2.8876E+12 ! n 0.0000E+00 --> 4.5452E-01 ! E 0.0000E+00 --> -4.0699E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0029 NH+OH=HNO+H (3 parameters) ! ! Parameter original --> optimized ! A 4.0000E+13 --> 3.7002E+13 ! n 0.0000E+00 --> -1.2536E-01 ! E 0.0000E+00 --> -2.4768E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0030 NH+OH=N+H2O (3 parameters) ! ! Parameter original --> optimized ! A 5.0000E+11 --> 1.7713E+18 ! n 5.0000E-01 --> -1.2654E+00 ! E 1.0067E+03 --> 2.3332E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0031 NH+O2=HNO+O (3 parameters) ! ! Parameter original --> optimized ! A 4.6000E+05 --> 6.2863E-01 ! n 2.0000E+00 --> 3.7221E+00 ! E 3.2714E+03 --> 1.9050E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0032 NH+NO=N2O+H (3 parameters) ! ! Parameter original --> optimized ! A 1.8000E+14 --> 2.8039E+08 ! n -3.5100E-01 --> 1.1966E+00 ! E -1.2279E+02 --> -2.3759E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0033 NH+NO=N2+OH (3 parameters) ! ! Parameter original --> optimized ! A 2.2000E+13 --> 1.0326E+11 ! n -2.3000E-01 --> 4.3571E-01 ! E 0.0000E+00 --> -6.4504E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0034 NH2+H=NH+H2 (3 parameters) ! ! Parameter original --> optimized ! A 4.0000E+13 --> 2.9521E+16 ! n 0.0000E+00 --> -7.2836E-01 ! E 1.8378E+03 --> 3.1693E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0035 NH2+O=HNO+H (3 parameters) ! ! Parameter original --> optimized ! A 6.6000E+14 --> 2.6234E+13 ! n -5.0000E-01 --> 9.9607E-02 ! E 0.0000E+00 --> -3.3047E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0036 NH2+O2=H2NO+O (3 parameters) ! ! Parameter original --> optimized ! A 2.6000E+11 --> 1.8163E+11 ! n 4.8720E-01 --> 5.9002E-01 ! E 1.4619E+04 --> 1.4424E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0037 NH2+OH=NH+H2O (3 parameters) ! ! Parameter original --> optimized ! A 4.0000E+06 --> 2.9895E+12 ! n 2.0000E+00 --> 3.4986E-01 ! E 5.0394E+02 --> 2.1726E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0038 NH2+N=N2+H+H (3 parameters) ! ! Parameter original --> optimized ! A 7.0000E+13 --> 3.4024E+12 ! n 0.0000E+00 --> 4.2951E-01 ! E 0.0000E+00 --> -3.5127E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0039 NH2+NO=N2+H2O (3 parameters) ! ! Parameter original --> optimized ! A 2.8000E+20 --> 1.0248E+19 ! n -2.6540E+00 --> -2.2047E+00 ! E 6.3305E+02 --> -3.4790E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0040 NH2+NO=N2H+OH (3 parameters) ! ! Parameter original --> optimized ! A 3.1000E+13 --> 2.2000E+13 ! n -4.8000E-01 --> -4.9172E-01 ! E 5.9380E+02 --> 3.6245E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0041 NH3+M=NH2+H+M (3 parameters) ! ! Parameter original --> optimized ! A 2.2000E+16 --> 1.9321E+12 ! n 0.0000E+00 --> 1.4302E+00 ! E 4.7026E+04 --> 4.6420E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0042 NH3+H=NH2+H2 (3 parameters) ! ! Parameter original --> optimized ! A 6.4000E+05 --> 2.1271E+05 ! n 2.3900E+00 --> 2.2368E+00 ! E 5.1236E+03 --> 4.9559E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0043 NH3+O=NH2+OH (3 parameters) ! ! Parameter original --> optimized ! A 9.4000E+06 --> 1.9313E+08 ! n 1.9400E+00 --> 1.6517E+00 ! E 3.2534E+03 --> 3.7107E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0044 NH3+OH=NH2+H2O (3 parameters) ! ! Parameter original --> optimized ! A 2.0400E+06 --> 5.4299E+11 ! n 2.0400E+00 --> 5.1558E-01 ! E 2.8504E+02 --> 1.4195E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0045 N2H+O2=N2+HO2 (3 parameters) ! ! Parameter original --> optimized ! A 2.0000E+14 --> 1.7369E+16 ! n 0.0000E+00 --> -6.7286E-01 ! E 0.0000E+00 --> 3.6220E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0046 N2H+M=N2+H+M (6 parameters) ! ! Parameter original --> optimized ! A 6.5000E+07 --> 4.8830E+06 ! n 0.0000E+00 --> 3.1283E-01 ! E 0.0000E+00 --> -2.9481E+02 ! LPA 5.0000E+13 --> 1.8095E+14 ! LPn 0.0000E+00 --> -2.1881E-01 ! LPE 0.0000E+00 --> 1.9576E+01 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0047 N2H+H=N2+H2 (3 parameters) ! ! Parameter original --> optimized ! A 1.0000E+14 --> 1.9444E+15 ! n 0.0000E+00 --> -4.2641E-01 ! E 0.0000E+00 --> 9.7933E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0048 N2H+O=N2O+H (3 parameters) ! ! Parameter original --> optimized ! A 1.0000E+14 --> 8.1869E+05 ! n 0.0000E+00 --> 2.3824E+00 ! E 0.0000E+00 --> -2.3703E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0049 N2H+OH=N2+H2O (3 parameters) ! ! Parameter original --> optimized ! A 5.0000E+13 --> 3.1020E+14 ! n 0.0000E+00 --> -2.6120E-01 ! E 0.0000E+00 --> 4.6401E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0050 H+NO+M=HNO+M (6 parameters) ! ! Parameter original --> optimized ! A 1.5000E+15 --> 3.8653E+11 ! n -4.0000E-01 --> 7.3754E-01 ! E 0.0000E+00 --> -1.0343E+03 ! LPA 4.3000E+14 --> 9.1145E+09 ! LPn 2.0600E-01 --> 1.6403E+00 ! LPE -7.8249E+02 --> -2.2649E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0051 HNO+H=NO+H2 (3 parameters) ! ! Parameter original --> optimized ! A 4.4000E+11 --> 1.2094E+09 ! n 7.2000E-01 --> 1.3477E+00 ! E 3.2714E+02 --> 2.2615E+02 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0052 HNO+OH=NO+H2O (3 parameters) ! ! Parameter original --> optimized ! A 3.6000E+13 --> 1.6079E+08 ! n 0.0000E+00 --> 1.6724E+00 ! E 0.0000E+00 --> -1.2302E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0053 N2O+M=N2+O+M (6 parameters) ! ! Parameter original --> optimized ! A 8.0000E+11 --> 1.1714E+11 ! n 0.0000E+00 --> 4.1044E-01 ! E 3.1511E+04 --> 3.1572E+04 ! LPA 2.0000E+14 --> 4.4253E+15 ! LPn 0.0000E+00 --> -4.5441E-01 ! LPE 2.8505E+04 --> 2.9021E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0054 DUP1_N2O+H=N2+OH (3 parameters) ! ! Parameter original --> optimized ! A 3.3100E+10 --> 2.2638E+15 ! n 0.0000E+00 --> -1.4351E+00 ! E 2.5614E+03 --> 3.6923E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0055 DUP2_N2O+H=N2+OH (3 parameters) ! ! Parameter original --> optimized ! A 7.8300E+14 --> 1.4532E+10 ! n 0.0000E+00 --> 1.3584E+00 ! E 9.7574E+03 --> 7.7572E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0056 N2O+O=NO+NO (3 parameters) ! ! Parameter original --> optimized ! A 9.1500E+13 --> 3.5255E+06 ! n 0.0000E+00 --> 2.2133E+00 ! E 1.3936E+04 --> 1.2060E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0057 N2O+OH=N2+HO2 (3 parameters) ! ! Parameter original --> optimized ! A 2.0000E+13 --> 4.3023E+15 ! n 0.0000E+00 --> -7.7543E-01 ! E 2.0129E+04 --> 2.0246E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0058 NO2+M=NO+O+M (3 parameters) ! ! Parameter original --> optimized ! A 1.1000E+16 --> 9.9739E+22 ! n 0.0000E+00 --> -2.1108E+00 ! E 3.3195E+04 --> 3.4975E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0059 NO+HO2=NO2+OH (3 parameters) ! ! Parameter original --> optimized ! A 2.1000E+12 --> 8.8526E+01 ! n 0.0000E+00 --> 2.9757E+00 ! E -2.4175E+02 --> -3.2055E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0060 NO2+H=NO+OH (3 parameters) ! ! Parameter original --> optimized ! A 3.5000E+14 --> 1.5923E+11 ! n 0.0000E+00 --> 8.0303E-01 ! E 7.5531E+02 --> 5.9172E+01 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0061 NO2+O=NO+O2 (3 parameters) ! ! Parameter original --> optimized ! A 1.0000E+13 --> 9.6861E+04 ! n 0.0000E+00 --> 2.3005E+00 ! E 3.0188E+02 --> -1.9770E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0062 H2NO+O=HNO+OH (3 parameters) ! ! Parameter original --> optimized ! A 3.0000E+07 --> 1.4914E+13 ! n 2.0000E+00 --> 2.8791E-01 ! E 1.0064E+03 --> 2.8580E+03 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0063 H2NO+O2=HNO+HO2 (3 parameters) ! ! Parameter original --> optimized ! A 3.0000E+12 --> 3.2925E+08 ! n 0.0000E+00 --> 1.0559E+00 ! E 1.2580E+04 --> 1.1415E+04 !---------------------------------------+---------------------------------------- !-------------------------------------------------------------------------------- ! Reaction R0064 H2NO+HO2=HNO+H2O2 (3 parameters) ! ! Parameter original --> optimized ! A 2.9000E+04 --> 7.2643E+09 ! n 2.6900E+00 --> 1.2321E+00 ! E -8.0515E+02 --> 6.4792E+02 !---------------------------------------+---------------------------------------- !================================================================================ ELEMENTS AR C H HE N O END SPECIES AR H H2 H2NO H2O H2O2 HE HNO HO2 N N2 N2H N2O NH NH2 NH3 NO NO2 O O2 OH END THERMO ALL 300.000000 1000.000000 5000.000000 AR AR 1 0 0 0G 300 5000 1000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600000E+00 0.00000000E+00 4 H H 1 0 0 0G 300 5000 1000 1 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 0.00000000E+00 4 H2 H 2 0 0 0G 300 5000 1000 1 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 -9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4 H2NO H 2N 1O 1 0G 300 4000 1500 1 5.67334600E+00 2.29883700E-03-1.77444600E-07-1.10348200E-10 1.85976200E-14 2 5.56932500E+03-6.15354000E+00 2.53059000E+00 8.59603500E-03-5.47103000E-06 3 2.27624900E-09-4.64807300E-13 6.86803000E+03 1.12665100E+01 0.00000000E+00 4 H2O H 2O 1 0 0G 300 5000 1000 1 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 -3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 -5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 0.00000000E+00 4 H2O2 H 2O 2 0 0G 300 5000 1000 1 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 -1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 -2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 0.00000000E+00 4 HE HE 1 0 0 0G 300 5000 1000 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4 HNO H 1N 1O 1 0G 200 3500 1000 1 3.16552290E+00 3.00008620E-03-3.94366190E-07-3.85758150E-11 7.08071890E-15 2 1.11944260E+04 7.64778330E+00 4.53524750E+00-5.68539720E-03 1.85198500E-05 3 -1.71882730E-08 5.55832070E-12 1.10398810E+04 1.74319190E+00 1.22716450E+04 4 HO2 H 1O 2 0 0G 300 5000 1000 1 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 -2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 0.00000000E+00 4 N N 1 0 0 0G 300 5000 1000 1 2.45026800E+00 1.06614580E-04-7.46533700E-08 1.87965200E-11-1.02598390E-15 2 5.61160400E+04 4.44875800E+00 2.50307100E+00-2.18001800E-05 5.42052900E-08 3 -5.64756000E-11 2.09990400E-14 5.60989000E+04 4.16756600E+00 0.00000000E+00 4 N2 N 2 0 0 0G 300 5000 1000 1 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 -9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824040E-03-3.96322200E-06 3 5.64151500E-09-2.44485400E-12-1.02089990E+03 3.95037200E+00 0.00000000E+00 4 N2H N 2H 1 0 0G 200 6000 1000 1 3.76675450E+00 2.89150810E-03-1.04166200E-06 1.68425940E-10-1.00918960E-14 2 2.86506970E+04 4.47050680E+00 4.34469270E+00-4.84970720E-03 2.00594590E-05 3 -2.17264640E-08 7.94695380E-12 2.87919730E+04 2.97794110E+00 3.00098290E+04 4 N2O N 2O 1 0 0G 200 6000 1000 1 4.82307290E+00 2.62702510E-03-9.58508720E-07 1.60007120E-10-9.77523020E-15 2 8.07340470E+03-2.20172080E+00 2.25715020E+00 1.13047280E-02-1.36713190E-05 3 9.68198030E-09-2.93071820E-12 8.74177460E+03 1.07579920E+01 9.81416820E+03 4 NH N 1H 1 0 0G 200 6000 1000 1 2.78369290E+00 1.32984290E-03-4.24780470E-07 7.83485040E-11-5.50444700E-15 2 4.21345140E+04 5.74077980E+00 3.49290840E+00 3.11791970E-04-1.48904840E-06 3 2.48164420E-09-1.03569670E-12 4.18942940E+04 1.84832770E+00 4.29408220E+04 4 NH2 N 1H 2 0 0G 200 6000 1000 1 2.84766110E+00 3.14284530E-03-8.98665570E-07 1.30323570E-10-7.48853560E-15 2 2.18239160E+04 6.47181330E+00 4.20556010E+00-2.13552820E-03 7.26820210E-06 3 -5.93027990E-09 1.80672180E-12 2.15352230E+04-1.46632310E-01 2.27475410E+04 4 NH3 N 1H 3 0 0G 200 6000 1000 1 2.71709692E+00 5.56856338E-03-1.76886396E-06 2.67417260E-10-1.52731419E-14 2 -6.58451989E+03 6.09289837E+00 4.30177808E+00-4.77127330E-03 2.19341619E-05 3 -2.29856489E-08 8.28992268E-12-6.74806394E+03-6.90644393E-01-5.52528050E+03 4 NO N 1O 1 0 0G 200 6000 1000 1 3.26071234E+00 1.19101135E-03-4.29122646E-07 6.94481463E-11-4.03295681E-15 2 9.92143132E+03 6.36900518E+00 4.21859896E+00-4.63988124E-03 1.10443049E-05 3 -9.34055507E-09 2.80554874E-12 9.84509964E+03 2.28061001E+00 1.09770882E+04 4 NO2 N 1O 2 0 0G 200 6000 1000 1 4.88475400E+00 2.17239550E-03-8.28069090E-07 1.57475100E-10-1.05108950E-14 2 2.31649820E+03-1.17416950E-01 3.94403120E+00-1.58542900E-03 1.66578120E-05 3 -2.04754260E-08 7.83505640E-12 2.89661800E+03 6.31199190E+00 4.11247010E+03 4 O O 1 0 0 0G 300 5000 1000 1 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 0.00000000E+00 4 O2 O 2 0 0 0G 300 5000 1000 1 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 -1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3 -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 OH H 1O 1 0 0G 300 5000 1000 1 2.86472886E+00 1.05650448E-03-2.59082758E-07 3.05218674E-11-1.33195876E-15 2 3.71885774E+03 5.70164073E+00 4.12530561E+00-3.22544939E-03 6.52764691E-06 3 -5.79853643E-09 2.06237379E-12 3.38153812E+03-6.90432960E-01 0.00000000E+00 4 END REACTIONS MOLES KELVINS ! R0001 H+O2=OH+O 3.1695E+19 -1.55610 9429.08 ! R0002 H2+O=OH+H 7.6487E-07 5.78700 -46.41 ! R0003 H2+OH=H2O+H 4.6114E+04 2.71831 782.20 ! R0004 H2O+O=2OH 1.1033E+03 3.13626 5782.24 ! R0005 2H+M=H2+M 1.5187E+14 -0.02365 -1571.29 AR/0.5000/ HE/0.5000/ H2/2.5000/ H2O/12.0000/ ! R0006 H+OH+M=H2O+M 1.6750E+19 -1.13187 -529.46 AR/0.3800/ HE/0.3800/ H2/2.5000/ H2O/12.0000/ ! R0007 2O+M=O2+M 2.6941E+10 0.97083 -841.13 AR/0.2000/ HE/0.2000/ H2/2.5000/ H2O/12.0000/ ! R0008 H+O+M=OH+M 1.0236E+22 -2.00258 1203.13 AR/0.7500/ HE/0.7500/ H2/2.5000/ H2O/12.0000/ ! R0009 H+O2(+M)=HO2(+M) 3.7108E+10 0.99477 -1029.24 LOW / 5.9260E+26 -3.53062 1970.08/ TROE / 5.000E-01 1.00E-30 1.00E+30 / AR/0.7000/ HE/0.7000/ H2/2.5000/ H2O/16.0000/ ! R0010 HO2+H=2OH 3.9178E+08 1.47771 -1236.49 ! R0011 HO2+H=H2+O2 2.7739E+16 -0.72370 1586.00 ! R0012 HO2+H=H2O+O 6.4421E+09 0.97958 -405.23 ! R0013 HO2+O=OH+O2 1.4036E+15 -0.52524 383.86 ! R0014 HO2+OH=H2O+O2 3.4105E+05 2.19751 -2521.79 DUPLICATE ! R0015 HO2+OH=H2O+O2 2.0619E+14 0.07210 5408.91 DUPLICATE ! R0016 2OH(+M)=H2O2(+M) 9.5500E+13 -0.27000 0.00 LOW / 2.7600E+25 -3.20000 0.00/ TROE / 5.700E-01 1.00E+30 1.00E-30 / AR/0.7000/ HE/0.4000/ H2/2.5000/ H2O/6.0000/ H2O2/6.0000/ ! R0017 2HO2=H2O2+O2 1.4809E+05 2.50872 2948.31 DUPLICATE ! R0018 2HO2=H2O2+O2 2.2697E+10 0.41224 -1022.99 DUPLICATE ! R0019 H2O2+H=HO2+H2 5.9477E+16 -1.09486 5432.95 ! R0020 H2O2+H=H2O+OH 3.8426E+18 -1.61722 3483.61 ! R0021 H2O2+OH=H2O+HO2 5.0557E+09 0.78003 342.04 DUPLICATE ! R0022 H2O2+OH=H2O+HO2 3.6857E+17 -1.13856 4421.67 DUPLICATE ! R0023 H2O2+O=HO2+OH 6.8270E+10 0.93227 3319.88 ! R0024 N2+O=N+NO 1.8771E+10 1.02229 36755.34 ! R0025 N+O2=NO+O 7.1588E+08 1.33991 2828.93 ! R0026 N+OH=NO+H 5.5710E+06 1.96686 -1359.23 ! R0027 NH+H=N+H2 3.2684E+12 0.60309 -210.19 ! R0028 NH+O=NO+H 2.8876E+12 0.45452 -406.99 ! R0029 NH+OH=HNO+H 3.7002E+13 -0.12536 -247.68 ! R0030 NH+OH=N+H2O 1.7713E+18 -1.26536 2333.18 ! R0031 NH+O2=HNO+O 6.2863E-01 3.72212 1904.99 ! R0032 NH+NO=N2O+H 2.8039E+08 1.19664 -2375.91 ! R0033 NH+NO=N2+OH 1.0326E+11 0.43571 -645.04 ! R0034 NH2+H=NH+H2 2.9521E+16 -0.72836 3169.33 ! R0035 NH2+O=HNO+H 2.6234E+13 0.09961 -330.47 ! R0036 NH2+O2=H2NO+O 1.8163E+11 0.59002 14423.80 ! R0037 NH2+OH=NH+H2O 2.9895E+12 0.34986 2172.61 ! R0038 NH2+N=N2+2H 3.4024E+12 0.42951 -351.27 ! R0039 NH2+NO=N2+H2O 1.0248E+19 -2.20466 -347.90 ! R0040 NH2+NO=N2H+OH 2.2000E+13 -0.49172 362.45 ! R0041 NH3+M=NH2+H+M 1.9321E+12 1.43020 46419.69 ! R0042 NH3+H=NH2+H2 2.1271E+05 2.23683 4955.88 ! R0043 NH3+O=NH2+OH 1.9313E+08 1.65165 3710.68 ! R0044 NH3+OH=NH2+H2O 5.4299E+11 0.51558 1419.54 ! R0045 N2H+O2=N2+HO2 1.7369E+16 -0.67286 362.20 ! R0046 N2H(+M)=N2+H(+M) 4.8830E+06 0.31283 -294.81 LOW / 1.8095E+14 -0.21881 19.58/ ! R0047 N2H+H=N2+H2 1.9444E+15 -0.42641 979.33 ! R0048 N2H+O=N2O+H 8.1869E+05 2.38237 -2370.26 ! R0049 N2H+OH=N2+H2O 3.1020E+14 -0.26120 464.01 ! R0050 H+NO(+M)=HNO(+M) 3.8653E+11 0.73754 -1034.34 LOW / 9.1145E+09 1.64033 -2264.92/ AR/0.5000/ H2O/5.0000/ ! R0051 HNO+H=NO+H2 1.2094E+09 1.34766 226.15 ! R0052 HNO+OH=NO+H2O 1.6079E+08 1.67242 -1230.20 ! R0053 N2O(+M)=N2+O(+M) 1.1714E+11 0.41044 31572.39 LOW / 4.4253E+15 -0.45441 29020.65/ ! R0054 N2O+H=N2+OH 2.2638E+15 -1.43508 3692.31 DUPLICATE ! R0055 N2O+H=N2+OH 1.4532E+10 1.35837 7757.24 DUPLICATE ! R0056 N2O+O=2NO 3.5255E+06 2.21327 12060.25 ! R0057 N2O+OH=N2+HO2 4.3023E+15 -0.77543 20245.87 ! R0058 NO2+M=NO+O+M 9.9739E+22 -2.11078 34975.33 H2O/16.2500/ ! R0059 NO+HO2=NO2+OH 8.8526E+01 2.97572 -3205.51 ! R0060 NO2+H=NO+OH 1.5923E+11 0.80303 59.17 ! R0061 NO2+O=NO+O2 9.6861E+04 2.30046 -1976.97 ! R0062 H2NO+O=HNO+OH 1.4914E+13 0.28791 2858.01 ! R0063 H2NO+O2=HNO+HO2 3.2925E+08 1.05590 11414.84 ! R0064 H2NO+HO2=HNO+H2O2 7.2643E+09 1.23214 647.92 END