description: |- A variation of the 2023 model of NH3 and H2 chemistry published by Alzueta and coworkers, with the original version denoted below as "baseline". [1] In the modified version, "linear-Burke", six complex-forming reactions have been modified according to the linear Burke rate implementation of the reduced-pressure linear mixture rule (LMR-R). These are: H2O (+M), HO2 (+M), H2O2 (+M), NH3 (+M), N2H4 (+M), and HNO (+M). Ab initio third-body efficiencies were obtained at discrete temperatures from Jasper [2] and then fitted to an Arrhenius parameterization to facilitate the temperature dependence of these parameters. Further description of the methodology used to adapt this mechanism is available in Singal et al. [3] References: [1] M. U. Alzueta, I. Salas, H. Hashemi, P. Glarborg, CO-assisted NH3 oxidation, Combust. Flame 257 (2023) 112438. [2] A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86. [3] P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024). units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} phases: - name: baseline thermo: ideal-gas elements: [O, H, C, N, He, Ar] species: [NH3, NO2, NO, N2O, H2, O2, O3, H, O, OH, HO2, H2O, H2O2, CO, CO2, HOCO, CH2O, HCO, NH2, NH, N, NNH, N2H4, N2H3, tHNNH, cHNNH, H2NN, NH2OH, H2NO, HNOH, HNO, HON, HONO, HNO2, NO3, HONO2, H2NCO, HNCO, NCO, AR, HE, N2] reactions: [common-reactions, baseline-pdep-reactions] kinetics: gas transport: mixture-averaged state: {T: 300.0, P: 1 atm} - name: linear-Burke thermo: ideal-gas elements: [O, H, C, N, He, Ar] species: [NH3, NO2, NO, N2O, H2, O2, O3, H, O, OH, HO2, H2O, H2O2, CO, CO2, HOCO, CH2O, HCO, NH2, NH, N, NNH, N2H4, N2H3, tHNNH, cHNNH, H2NN, NH2OH, H2NO, HNOH, HNO, HON, HONO, HNO2, NO3, HONO2, H2NCO, HNCO, NCO, AR, HE, N2] reactions: [common-reactions, linear-Burke-reactions] kinetics: gas transport: mixture-averaged state: {T: 300.0, P: 1 atm} species: - name: NH3 composition: {H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 4000.0] data: - [4.14027871, -3.58489142e-03, 1.89475904e-05, -1.9883397e-08, 7.15267961e-12, -6685.45158, -0.0166754883] - [2.36074311, 6.31850146e-03, -2.28966806e-06, 4.11767411e-10, -2.90836787e-14, -6415.96473, 8.02154329] note: |- ATcT3E in Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 NH3 ATcT ver. 1.122, DHf298 = -45.554 ?? 0.030 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 481.0 diameter: 2.92 dipole: 1.47 rotational-relaxation: 10.0 - name: NO2 composition: {N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.78712696, -4.29576834e-04, 1.37383818e-05, -1.7426414e-08, 6.71249644e-12, 2895.00124, 6.96592162] - [4.90482285, 2.14474498e-03, -8.12654059e-07, 1.55511957e-10, -1.04113963e-14, 2289.58979, -0.233567018] note: |- ATcT3E ONO ATcT ver. 1.122, DHf298 = 34.049 ?? 0.065 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 333.59 diameter: 3.852 dipole: 0.4 rotational-relaxation: 1.0 note: CJP - name: NO composition: {N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.0851799, -3.64693188e-03, 8.49607612e-06, -6.62405734e-09, 1.77647373e-12, 9840.61267, 2.83578236] - [3.25487317, 1.19869941e-03, -4.330285e-07, 7.02943336e-11, -4.09788575e-15, 9906.99836, 6.4039514] note: |- ATcT3E NO ATcT ver. 1.122, DHf298 = 91.121 ?? 0.065 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 139.32 diameter: 3.339 dipole: 0.2 polarizability: 1.76 rotational-relaxation: 4.0 note: CJP - name: N2O composition: {N: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.1394229, 0.0121800874, -1.59189415e-05, 1.20920039e-08, -3.85125915e-12, 8870.08622, 11.2477534] - [4.80641382, 2.65307443e-03, -9.70797397e-07, 1.6259015e-10, -9.96738154e-15, 8197.98219, -2.10607801] note: |- ATcT3E NNO ATcT ver. 1.122, DHf298 = 82.569 ?? 0.097 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '*' - name: H2 composition: {H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.37694204, 7.73916922e-03, -1.88735073e-05, 1.95517114e-08, -7.17095663e-12, -921.173081, 0.547184736] - [2.90207649, 8.68992581e-04, -1.6586443e-07, 1.90851899e-11, -9.31121789e-16, -797.948726, -0.84559132] note: |- ATcT3E H2 ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 38.0 diameter: 2.92 polarizability: 0.79 rotational-relaxation: 280.0 - name: O2 composition: {O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.78498258, -3.02002233e-03, 9.92029171e-06, -9.77840434e-09, 3.28877702e-12, -1064.13589, 3.64780709] - [3.65980488, 6.59877372e-04, -1.44158172e-07, 2.14656037e-11, -1.36503784e-15, -1216.03048, 3.42074148] note: |- ATcT3E O2 ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 107.4 diameter: 3.458 polarizability: 1.6 rotational-relaxation: 3.8 - name: O3 composition: {O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.31673393, 2.68546939e-03, 1.2241166e-05, -2.07427723e-08, 9.22985344e-12, 1.58667815e+04, 8.66105917] - [10.1625308, -7.7689699e-03, 5.47843588e-06, -1.22951829e-09, 8.79720138e-14, 1.34525105e+04, -29.0111737] note: |- ATcT3E OOO ATcT ver. 1.122, DHf298 = 141.733 ?? 0.039 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 180.0 diameter: 4.1 rotational-relaxation: 2.0 - name: H composition: {H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.49975925, 6.73824499e-07, 1.11807261e-09, -3.70192126e-12, 2.14233822e-15, 2.54737665e+04, -0.445574009] - [2.49985211, 2.34582548e-07, -1.16171641e-10, 2.25708298e-14, -1.52992005e-18, 2.54738024e+04, -0.445864645] note: |- ATcT3E H ATcT ver. 1.122, DHf298 = 217.998 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: atom well-depth: 145.0 diameter: 2.05 - name: O composition: {O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.15906526, -3.21509999e-03, 6.49255543e-06, -5.98755115e-09, 2.06876117e-12, 2.91298453e+04, 2.09078344] - [2.55160087, -3.83085457e-05, 8.43197478e-10, 4.01267136e-12, -4.17476574e-16, 2.92287628e+04, 4.87617014] note: |- ATcT3E O ATcT ver. 1.122, DHf298 = 249.229 ?? 0.002 kJ/mol - fit JAN17 transport: model: gas geometry: atom well-depth: 80.0 diameter: 2.75 - name: OH composition: {H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.97585165, -2.28555291e-03, 4.33442882e-06, -3.5992664e-09, 1.2670693e-12, 3393.41137, -0.0355397262] - [2.84581721, 1.09723818e-03, -2.89121101e-07, 4.0909991e-11, -2.31382258e-15, 3717.0661, 5.80339915] note: |- ATcT3E OH ATcT ver. 1.122, DHf298 = 37.490 ?? 0.027 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.75 - name: HO2 composition: {H: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.2625125, -4.45642032e-03, 2.05164934e-05, -2.35794011e-08, 9.05614257e-12, 262.442356, 3.88223684] - [4.1056401, 2.04046836e-03, -3.65877562e-07, 1.85973044e-11, 4.98818315e-16, 43.2898769, 3.30808126] note: |- ATcT3E HO2 ATcT ver. 1.122, DHf298 = 12.26 ?? 0.16 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 107.4 diameter: 3.458 rotational-relaxation: 1.0 note: '*' - name: H2O composition: {H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.20147551, -2.05583546e-03, 6.56547207e-06, -5.5290696e-09, 1.78282605e-12, -3.02950066e+04, -0.860610906] - [2.73117512, 2.95136995e-03, -8.35359785e-07, 1.26088593e-10, -8.40531676e-15, -2.99169082e+04, 6.55183] note: |- ATcT3E H2O ATcT ver. 1.122, DHf298 = -241.833 ?? 0.027 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 572.4 diameter: 2.605 dipole: 1.844 rotational-relaxation: 4.0 - name: H2O2 composition: {H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.2385416, -2.49610911e-04, 1.59857901e-05, -2.06919945e-08, 8.2976632e-12, -1.76486003e+04, 3.58850097] - [4.5401748, 4.15970971e-03, -1.30876777e-06, 2.00823615e-10, -1.15509243e-14, -1.79514029e+04, 0.855881745] note: |- ATcT3E H2O2 ATcT ver. 1.122, DHf298 = -135.457 ?? 0.064 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 107.4 diameter: 3.458 rotational-relaxation: 3.8 - name: CO composition: {C: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.59508377, -7.21196937e-04, 1.28238234e-06, 6.52429293e-10, -8.21714806e-13, -1.43448968e+04, 3.44355598] - [3.03397274, 1.37328118e-03, -4.96445087e-07, 8.10281447e-11, -4.85331749e-15, -1.42586044e+04, 6.10076092] note: |- ATcT3E CO ATcT ver. 1.122, DHf298 = -110.523 ?? 0.026 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 98.1 diameter: 3.65 polarizability: 1.95 rotational-relaxation: 1.8 - name: CO2 composition: {C: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.20664321, 0.0100970086, -9.96338809e-06, 5.47155623e-09, -1.27733965e-12, -4.83529864e+04, 10.5261943] - [4.6353747, 2.74559459e-03, -9.98282389e-07, 1.61013606e-10, -9.22018642e-15, -4.90203677e+04, -1.9288763] note: |- ATcT3E CO2 ATcT ver. 1.122, DHf298 = -393.475 ?? 0.015 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 244.0 diameter: 3.763 polarizability: 2.65 rotational-relaxation: 2.1 - name: HOCO composition: {C: 1, O: 2, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 998.402, 3000.0] data: - [2.82191157, 9.66218175e-03, -2.78560177e-06, -4.12692493e-09, 2.61472072e-12, -2.35465218e+04, 11.4284719] - [4.63988707, 5.66362726e-03, -2.67855311e-06, 6.17048884e-10, -5.60953531e-14, -2.40527335e+04, 1.90175132] note: |- FAB/JAN05 H298 =-44.33 kcal/mol [FAB/JAN05] S298 = 60.07 cal/mol/K [FAB/JAN05] Cp [FAB/JAN05] (polyfit RAS/GLA08a) transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 2.0 note: WKM =OCHO LLNL - name: CH2O composition: {C: 1, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.77187231, -9.76266155e-03, 3.70121918e-05, -3.76921617e-08, 1.31326646e-11, -1.43798106e+04, 0.696585679] - [2.91332516, 6.70039926e-03, -2.55520684e-06, 4.27795142e-10, -2.44072521e-14, -1.44622358e+04, 7.43822875] note: |- ATcT3E H2CO ATcT ver. 1.122, DHf298 = -109.188 ?? 0.099 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 2.0 - name: HCO composition: {C: 1, H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.97074749, -1.49121608e-03, 9.54041776e-06, -8.82720349e-09, 2.67645129e-12, 3842.03291, 4.44660361] - [3.85781113, 2.6411395e-03, -7.44177294e-07, 1.2331323e-10, -8.88958718e-15, 3616.42883, 3.92451197] note: |- ATcT3E HCO ATcT ver. 1.122, DHf298 = 41.803 ?? 0.099 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 - name: NH2 composition: {H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.06463329, -1.10021454e-03, 4.25849068e-06, -2.68223583e-09, 5.89267407e-13, 2.11768668e+04, 0.43985077] - [2.62499312, 3.39841177e-03, -1.01630968e-06, 1.25510796e-10, -2.66500843e-15, 2.15419104e+04, 7.73537416] note: |- ATcT3E NH2 ATcT ver. 1.122, DHf298 = 186.02 ?? 0.12 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 80.0 diameter: 2.65 polarizability: 2.26 rotational-relaxation: 4.0 - name: NH composition: {H: 1, N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.45887003, 4.93904408e-04, -1.8786256e-06, 2.85542239e-09, -1.16864671e-12, 4.21088372e+04, 2.00373292] - [2.79498941, 1.29259567e-03, -3.85559094e-07, 6.26027608e-11, -3.70421913e-15, 4.23408998e+04, 5.68413752] note: |- ATcT3E NH ATcT ver. 1.122, DHf298 = 358.77 ?? 0.17 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.65 rotational-relaxation: 4.0 - name: N composition: {N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.49976643, 5.02149594e-07, 1.93091211e-09, -4.94632629e-12, 2.74089506e-15, 5.6076071e+04, 4.19499326] - [2.41604245, 1.74663766e-04, -1.18864562e-07, 3.01850054e-11, -2.03260159e-15, 5.61051512e+04, 4.64905706] note: |- ATcT3E N ATcT ver. 1.122, DHf298 = 472.440 ?? 0.024 kJ/mol - fit JAN17 transport: model: gas geometry: atom well-depth: 71.4 diameter: 3.298 note: '*' - name: NNH composition: {N: 2, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.25474632, -3.45098298e-03, 1.37788699e-05, -1.33263744e-08, 4.41023397e-12, 2.88323793e+04, 3.28551762] - [3.42744423, 3.23295234e-03, -1.17296299e-06, 1.90508356e-10, -1.14491506e-14, 2.8806774e+04, 6.39209233] note: |- T 1/06 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics; mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: '*' - name: N2H4 composition: {N: 2, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.83472149, -6.49129555e-04, 3.76848463e-05, -5.00709182e-08, 2.03362064e-11, 1.00893925e+04, 5.7527203] - [4.93957357, 8.75017187e-03, -2.99399058e-06, 4.67278418e-10, -2.73068599e-14, 9282.65548, -2.69439772] note: HYDRAZINE L 5/90 transport: model: gas geometry: nonlinear well-depth: 205.0 diameter: 4.23 polarizability: 4.26 rotational-relaxation: 1.5 - name: N2H3 composition: {N: 2, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.42125505, 1.3490159e-03, 2.23459071e-05, -2.99727732e-08, 1.2097897e-11, 2.58198956e+04, 7.83176309] - [4.04483566, 7.31130186e-03, -2.47625799e-06, 3.83733021e-10, -2.23107573e-14, 2.5324142e+04, 2.88423392] note: |- Rad. T 7/11 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 200.0 diameter: 3.9 rotational-relaxation: 1.0 note: '*' - name: tHNNH composition: {H: 2, N: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.88929213, -3.2100086e-03, 1.9439051e-05, -1.85473031e-08, 5.73712849e-12, 2.28940896e+04, 4.30388193] - [1.90331153, 8.56115359e-03, -3.95855194e-06, 8.78338614e-10, -7.60918709e-14, 2.30999238e+04, 12.9282804] note: pw 210418 transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: = N2H2 - name: cHNNH composition: {H: 2, N: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.99834419, -3.85016242e-03, 2.0168314e-05, -1.88422179e-08, 5.76266192e-12, 2.54958664e+04, 3.86368201] - [1.79734239, 8.59099031e-03, -3.9491334e-06, 8.73225938e-10, -7.54854178e-14, 2.57542095e+04, 13.572957] note: |- pw 210418 Marshall and Glarborg (2021) transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: = N2H2 - name: H2NN composition: {N: 2, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.53204001, -7.32418578e-03, 3.00803713e-05, -3.04000551e-08, 1.04700639e-11, 3.49580003e+04, 1.51074195] - [3.0590367, 6.18382347e-03, -2.22171165e-06, 3.58539206e-10, -2.14532905e-14, 3.48530149e+04, 6.69893515] note: |- Isodiazene T 9/11 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: = N2H2 - name: NH2OH composition: {N: 1, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.21016092, 6.19671676e-03, 1.10594948e-05, -1.96668262e-08, 8.8251659e-12, -6581.48481, 7.93293571] - [3.88112502, 8.15708448e-03, -2.82615576e-06, 4.37930933e-10, -2.52724604e-14, -6860.18419, 3.79156136] note: |- ATcT/A Klippenstein et al. (2011) transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: = NHOH - name: H2NO composition: {N: 1, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.93201139, -1.64028165e-04, 1.39161409e-05, -1.62747853e-08, 6.00352834e-12, 6711.78975, 4.58837038] - [3.75555914, 5.16219354e-03, -1.76387387e-06, 2.75052692e-10, -1.60643143e-14, 6518.26177, 4.30933053] note: |- RADICAL T09/09 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: JAM - name: HNOH composition: {H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.95608248, -3.0261102e-03, 2.56874396e-05, -3.1564512e-08, 1.24084574e-11, 1.0919979e+04, 5.55950983] - [3.98321933, 4.88846374e-03, -1.65086637e-06, 2.55371446e-10, -1.48308561e-14, 1.05780106e+04, 3.62582838] note: |- trans & Equ T11/11 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: JAM - name: HNO composition: {H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.5532616, -5.84531688e-03, 1.88853744e-05, -1.76039893e-08, 5.72889621e-12, 1.16315603e+04, 1.66850841] - [3.24129053, 2.72377193e-03, -1.60633296e-07, -9.79134982e-11, 1.17103944e-14, 1.17745744e+04, 7.27913637] note: |- ATcT3E E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. HNO ATcT ver. 1.122, DHf298 = 106.96 ?? 0.11 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 170.0 diameter: 3.43 dipole: 1.62 rotational-relaxation: 1.0 note: CJP - name: HON composition: {H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.1527245, -3.87826402e-03, 2.05476031e-05, -2.49049483e-08, 9.87365462e-12, 2.46037098e+04, 4.56636321] - [4.12044656, 2.28738122e-03, -7.14685362e-07, 1.03332384e-10, -5.704841e-15, 2.43643963e+04, 3.38857665] note: |- ATcT3E NOH ATcT ver. 1.122, DHf298 = 214.57 ?? 0.87 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: = HNO - name: HONO composition: {H: 1, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.16416438, 8.50517773e-03, 5.48561573e-07, -8.27656474e-09, 4.39957151e-12, -1.07744086e+04, 10.0231941] - [5.79144641, 3.64630732e-03, -1.29112765e-06, 2.06498233e-10, -1.22138679e-14, -1.15974343e+04, -4.07145349] note: |- ATcT3E HONO ATcT ver. 1.122, DHf298 = -78.675 ?? 0.079 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 350.0 diameter: 3.95 dipole: 1.639 rotational-relaxation: 1.0 note: CJP - name: HNO2 composition: {H: 1, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.03779347, -4.46123109e-03, 3.19440815e-05, -3.7935949e-08, 1.44570885e-11, -6530.88236, 5.90620097] - [4.66358504, 4.89854351e-03, -1.79694193e-06, 2.94420361e-10, -1.78235577e-14, -7252.16334, -0.030605364] note: |- ATcT3E HN(O)O ATcT ver. 1.122, DHf298 = -44.2 ?? 1.5 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 350.0 diameter: 3.95 dipole: 1.639 rotational-relaxation: 1.0 note: = HONO - name: NO3 composition: {N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.3558685, 0.0106545436, -2.86690494e-06, -5.14711611e-09, 3.08532286e-12, 7475.34931, 8.94786516] - [7.37569146, 2.21733003e-03, -5.75695789e-07, 6.69775424e-11, -2.589347e-15, 6224.45577, -12.4945323] note: |- ATcT3E NO3 ATcT ver. 1.122, DHf298 = 74.13 ?? 0.19 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 400.0 diameter: 4.2 dipole: 0.2 rotational-relaxation: 1.0 note: CJP - name: HONO2 composition: {H: 1, N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.55975056, 0.0201502169, -1.15217296e-05, -2.3189123e-09, 3.17580552e-12, -1.73955871e+04, 17.7294677] - [8.03061257, 4.46368336e-03, -1.72272779e-06, 2.91611606e-10, -1.80487362e-14, -1.93033764e+04, -16.2543421] note: |- ATcT3E HNO3 ATcT ver. 1.122, DHf298 = -134.19 ?? 0.18 kJ/mol - fit JAN17 transport: model: gas geometry: nonlinear well-depth: 400.0 diameter: 4.2 dipole: 0.2 rotational-relaxation: 1.0 note: = NO3 - name: H2NCO composition: {C: 1, H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.53640094, 9.73407134e-03, -3.87292847e-07, -5.90128176e-09, 3.01181866e-12, -3096.23872, 8.47952204] - [5.69169331, 6.08717989e-03, -2.09433522e-06, 3.28448737e-10, -1.9270389e-14, -3810.28606, -3.22710215] note: |- H2N-C*=O T09/09 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: = c3h6 - name: HNCO composition: {H: 1, N: 1, C: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.24009031, 0.0145600497, -1.5435233e-05, 8.55535028e-09, -1.79631611e-12, -1.54589951e+04, 12.1663775] - [5.30045051, 4.02250821e-03, -1.4096228e-06, 2.23855342e-10, -1.32499966e-14, -1.61995274e+04, -3.11770684] note: Isocyanic AciA 5/05 transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: OIS - name: NCO composition: {N: 1, C: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.77405177, 9.24523481e-03, -9.91773586e-06, 6.68461303e-09, -2.09520542e-12, 1.4236957e+04, 9.7545867] - [5.08064474, 2.37443587e-03, -9.07098904e-07, 1.52286713e-10, -9.31009234e-15, 1.35781204e+04, -2.15734434] note: |- (NCO) A 5/05 E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical tables (ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics); mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. Accessed July 2013. transport: model: gas geometry: linear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: OIS - name: AR composition: {Ar: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.49988611, 2.1303796e-07, 8.97320772e-10, -2.31395752e-12, 1.30201393e-15, -745.354481, 4.38024367] - [2.49989176, 1.56134837e-07, -7.76108557e-11, 1.52928085e-14, -1.05304493e-18, -745.328403, 4.38029835] note: |- ATcT3E Ar ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: atom well-depth: 136.5 diameter: 3.33 - name: HE composition: {He: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.49976293, 1.01013432e-06, -8.24578465e-10, -6.85983306e-13, 7.24751856e-16, -745.340917, 0.929800315] - [2.49985609, 2.19365392e-07, -1.07525085e-10, 2.07198041e-14, -1.39358612e-18, -745.309155, 0.929535014] note: |- ATcT3E He ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: atom well-depth: 10.2 diameter: 2.576 note: '*' - name: N2 composition: {N: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.53603521, -1.58270944e-04, -4.26984251e-07, 2.3754259e-09, -1.39708206e-12, -1047.49645, 2.94603724] - [2.9380297, 1.4183803e-03, -5.03281045e-07, 8.07555464e-11, -4.76064275e-15, -917.18099, 5.95521985] note: |- ATcT3E Marshall and Glarborg (2021) N2 ATcT ver. 1.122, DHf298 = 0.000 ?? 0.000 kJ/mol - fit JAN17 transport: model: gas geometry: linear well-depth: 97.53 diameter: 3.621 polarizability: 1.76 rotational-relaxation: 4.0 baseline-pdep-reactions: - equation: H2O + M <=> H + OH + M type: three-body rate-constant: {A: 6.1e+27, b: -3.322, Ea: 1.2079e+05} efficiencies: {H2: 3.0, H2O: 0.0, N2: 2.0, O2: 0.0, CO: 1.9, CO2: 3.8} note: |- Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) - equation: H + O2 (+M) <=> HO2 (+M) type: falloff low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8} high-P-rate-constant: {A: 4.7e+12, b: 0.44, Ea: 0.0} Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} efficiencies: {H2: 2.0, H2O: 14.0, O2: 0.78, CO: 1.9, CO2: 3.8, AR: 0.67} note: |- Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) MAIN BATH GAS IS N2 - equation: H2O2 (+M) <=> OH + OH (+M) type: falloff low-P-rate-constant: {A: 2.5e+24, b: -2.3, Ea: 4.8749e+04} high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04} Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} efficiencies: {AR: 1.0, H2O: 7.5, CO2: 1.6, N2: 1.5, O2: 1.2, H2O2: 7.7, H2: 3.7, CO: 2.8} note: |- Troe, Combust. Flame 158:594-601 (2011) Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) - equation: NH2 + H (+M) <=> NH3 (+M) type: falloff low-P-rate-constant: {A: 2.6e+23, b: -2.083, Ea: 0.0} high-P-rate-constant: {A: 1.5e+14, b: 0.167, Ea: 0.0} Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {N2: 2.5, AR: 1.0} note: |- P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia Pyrolysis, Fuel Commun. 10 (2022) 100049. - equation: NH2 + NH2 (+M) <=> N2H4 (+M) type: falloff low-P-rate-constant: {A: 1.6e+34, b: -5.49, Ea: 1987.0} high-P-rate-constant: {A: 5.6e+14, b: -0.414, Ea: 66.0} Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. - equation: NO + H (+M) <=> HNO (+M) type: falloff low-P-rate-constant: {A: 2.4e+14, b: 0.206, Ea: -1550.0} high-P-rate-constant: {A: 1.5e+15, b: -0.41, Ea: 0.0} Troe: {A: 0.82, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {N2: 1.6} note: |- Tsang W JPCRD 20:221 (1991) (high pressure limit) Riley PS Cosic B Fontijn A IJCK 35:374 (2003) (low pressure limit) linear-Burke-reactions: - equation: H + OH (+M) <=> H2O (+M) type: linear-Burke units: {length: m, quantity: kmol, activation-energy: cal/mol} colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 1.000e-04 atm, A: 5.30514e+12, b: -2.80725e+00, Ea: 4.99267e+02} - {P: 1.000e-03 atm, A: 5.25581e+13, b: -2.80630e+00, Ea: 4.99946e+02} - {P: 1.000e-02 atm, A: 5.18795e+14, b: -2.80495e+00, Ea: 5.01765e+02} - {P: 1.000e-01 atm, A: 5.13043e+15, b: -2.80388e+00, Ea: 5.08801e+02} - {P: 1.000e+00 atm, A: 5.47458e+16, b: -2.81214e+00, Ea: 5.50629e+02} - {P: 1.000e+01 atm, A: 1.04665e+18, b: -2.89077e+00, Ea: 8.27164e+02} - {P: 1.000e+02 atm, A: 6.24786e+18, b: -2.80241e+00, Ea: 1.43320e+03} - {P: 1.000e+03 atm, A: 4.28006e+15, b: -1.57172e+00, Ea: 9.80056e+02} - {P: 1.000e+04 atm, A: 6.79586e+12, b: -5.77830e-01, Ea: 4.56911e+02} - name: AR efficiency: {A: 2.20621e-02, b: 4.74036e-01, Ea: -1.13148e+02} - name: H2O efficiency: {A: 1.04529e-01, b: 5.50787e-01, Ea: -2.32675e+02} note: |- N2 is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 - equation: H + O2 (+M) <=> HO2 (+M) type: linear-Burke colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 1.316e-02 atm, A: 9.39968e+14, b: -2.14348e+00, Ea: 7.72730e+01} - {P: 1.316e-01 atm, A: 1.07254e+16, b: -2.15999e+00, Ea: 1.30239e+02} - {P: 3.947e-01 atm, A: 3.17830e+16, b: -2.15813e+00, Ea: 1.66994e+02} - {P: 1.000e+00 atm, A: 7.72584e+16, b: -2.15195e+00, Ea: 2.13473e+02} - {P: 3.000e+00 atm, A: 2.11688e+17, b: -2.14062e+00, Ea: 2.79031e+02} - {P: 1.000e+01 atm, A: 6.53093e+17, b: -2.13213e+00, Ea: 3.87493e+02} - {P: 3.000e+01 atm, A: 1.49784e+18, b: -2.10026e+00, Ea: 4.87579e+02} - {P: 1.000e+02 atm, A: 3.82218e+18, b: -2.07057e+00, Ea: 6.65984e+02} - name: HE efficiency: {A: 3.37601e-01, b: 1.82568e-01, Ea: 3.62408e+01} - name: N2 efficiency: {A: 1.24932e+02, b: -5.93263e-01, Ea: 5.40921e+02} - name: H2 efficiency: {A: 3.13717e+04, b: -1.25419e+00, Ea: 1.12924e+03} - name: CO2 efficiency: {A: 1.62413e+08, b: -2.27622e+00, Ea: 1.97023e+03} - name: NH3 efficiency: {A: 4.97750e+00, b: 1.64855e-01, Ea: -2.80351e+02} - name: H2O efficiency: {A: 3.69146e+01, b: -7.12902e-02, Ea: 3.19087e+01} note: |- Ar is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 - equation: H2O2 (+M) <=> OH + OH (+M) type: linear-Burke colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 1.000e-04 atm, A: 2.71622e+18, b: -3.29277e+00, Ea: 4.87751e+04} - {P: 1.000e-03 atm, A: 2.81583e+19, b: -3.29786e+00, Ea: 4.88063e+04} - {P: 1.000e-02 atm, A: 3.51720e+20, b: -3.32633e+00, Ea: 4.88987e+04} - {P: 1.000e-01 atm, A: 1.11349e+22, b: -3.47124e+00, Ea: 4.92510e+04} - {P: 1.000e+00 atm, A: 1.37798e+24, b: -3.78062e+00, Ea: 5.01239e+04} - {P: 1.000e+01 atm, A: 4.19865e+24, b: -3.60088e+00, Ea: 5.07633e+04} - {P: 1.000e+02 atm, A: 2.56115e+22, b: -2.63168e+00, Ea: 5.06995e+04} - {P: 1.000e+03 atm, A: 1.21632e+19, b: -1.40247e+00, Ea: 5.02104e+04} - {P: 1.000e+04 atm, A: 2.12510e+16, b: -4.29000e-01, Ea: 4.97239e+04} - name: N2 efficiency: {A: 1.14813e+00, b: 4.60090e-02, Ea: -2.92413e+00} - name: CO2 efficiency: {A: 8.98839e+01, b: -4.27974e-01, Ea: 2.41392e+02} - name: H2O2 efficiency: {A: 6.45295e-01, b: 4.26266e-01, Ea: 4.28932e+01} - name: H2O efficiency: {A: 1.36377e+00, b: 3.06592e-01, Ea: 2.10079e+02} note: |- Ar is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 - equation: NH3 (+M) <=> H + NH2 (+M) type: linear-Burke colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.23e+29, b: -5.316, Ea: 110862.4} - {P: 1 atm, A: 3.497e+30, b: -5.224, Ea: 111163.3} - {P: 10 atm, A: 1.975e+31, b: -5.155, Ea: 111887.8} - {P: 100 atm, A: 2.689e+31, b: -4.920, Ea: 112778.7} - name: N2 efficiency: {A: 4.49281e+00, b: -9.46265e-02, Ea: -1.10071e+02} - name: O2 efficiency: {A: 1.15210e-01, b: 3.41234e-01, Ea: -3.89210e+02} - name: CO2 efficiency: {A: 9.19583e+00, b: 6.10696e-02, Ea: 9.01088e+01} - name: NH3 efficiency: {A: 1.49004e+01, b: 6.06535e-02, Ea: 2.47652e+02} - name: H2O efficiency: {A: 1.14560e+01, b: 1.27501e-01, Ea: 3.13959e+02} note: |- Ar is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 - equation: NH2 + NH2 (+M) <=> N2H4 (+M) type: linear-Burke units: {length: m, quantity: kmol, activation-energy: cal/mol} colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 1.000e-04 atm, A: 1.20024e+25, b: -6.43982e+00, Ea: 2.05356e+03} - {P: 1.000e-03 atm, A: 1.19856e+26, b: -6.43893e+00, Ea: 2.16055e+03} - {P: 1.000e-02 atm, A: 1.80223e+27, b: -6.48573e+00, Ea: 2.49649e+03} - {P: 1.000e-01 atm, A: 1.07660e+28, b: -6.40257e+00, Ea: 3.01349e+03} - {P: 1.000e+00 atm, A: 3.65176e+26, b: -5.65302e+00, Ea: 2.95891e+03} - {P: 1.000e+01 atm, A: 4.51325e+23, b: -4.50139e+00, Ea: 2.58051e+03} - {P: 1.000e+02 atm, A: 2.56240e+20, b: -3.31075e+00, Ea: 2.07400e+03} - {P: 1.000e+03 atm, A: 8.99670e+16, b: -2.12230e+00, Ea: 1.37012e+03} - {P: 1.000e+04 atm, A: 5.28067e+13, b: -1.06166e+00, Ea: 5.64223e+02} - name: N2 efficiency: {A: 1.46848e+01, b: -3.00962e-01, Ea: 1.65146e+02} - name: O2 efficiency: {A: 1.53608e+00, b: -3.90857e-02, Ea: 4.43752e+00} - name: NH3 efficiency: {A: 1.64196e+01, b: -7.29636e-02, Ea: 3.66099e+02} - name: H2O efficiency: {A: 2.17658e+01, b: -1.14715e-01, Ea: 4.19216e+02} note: |- Ar is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 - equation: HNO (+M) <=> H + NO (+M) type: linear-Burke colliders: - name: M type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.0121e+19, b: -3.021, Ea: 47792.0} - {P: 1 atm, A: 1.8259e+20, b: -3.008, Ea: 47880.0} - {P: 10 atm, A: 1.2762e+21, b: -2.959, Ea: 48100.0} - {P: 100 atm, A: 5.6445e+21, b: -2.855, Ea: 48459.0} - {P: 1000 atm, A: 9.7111e+21, b: -2.642, Ea: 48940.0} - name: N2 efficiency: {A: 7.56771e+00, b: -1.96878e-01, Ea: 2.53168e+02} - name: H2O efficiency: {A: 3.35451e+00, b: 1.33352e-01, Ea: 6.64633e+01} note: |- Ar is the reference collider 'M' P. J. Singal, J. Lee, L. Lei, R. L. Speth, M. P. Burke, Implementation of New Mixture Rules Has a Substantial Impact on Combustion Predictions for H2 and NH3, Proc. Combust. Inst. 40 (2024) A. W. Jasper, Predicting third-body collision efficiencies for water and other polyatomic baths. Faraday Discuss. 238 (2022) 68-86 common-reactions: - equation: H + O2 <=> O + OH rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.5286e+04} note: Hong et al., Proc. Comb. Inst. 33:309-316 (2011) - equation: O + H2 <=> OH + H duplicate: true rate-constant: {A: 3.8e+12, b: 0.0, Ea: 7948.0} - equation: O + H2 <=> OH + H duplicate: true rate-constant: {A: 8.8e+14, b: 0.0, Ea: 1.9175e+04} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: OH + H2 <=> H + H2O rate-constant: {A: 2.2e+08, b: 1.51, Ea: 3430.0} note: Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) - equation: OH + OH <=> O + H2O duplicate: true rate-constant: {A: 2.0e+07, b: 1.651, Ea: 631.0} - equation: OH + OH <=> O + H2O duplicate: true rate-constant: {A: 2.6e+11, b: -0.057, Ea: -827.0} note: |- HH: Refitted (400-3000 K) for better stability of the solvers (avoiding negative 'A') 16-04-08 - equation: H2 + M <=> H + H + M type: three-body rate-constant: {A: 4.6e+19, b: -1.4, Ea: 1.0438e+05} efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, O2: 0.0} - equation: H2 + AR <=> H + H + AR rate-constant: {A: 5.8e+18, b: -1.1, Ea: 1.0438e+05} note: Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) - equation: H + O + M <=> OH + M type: three-body rate-constant: {A: 4.7e+18, b: -1.0, Ea: 0.0} efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.75, CO: 1.9, CO2: 3.8, O2: 0.0} note: Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) - equation: O + O + M <=> O2 + M type: three-body rate-constant: {A: 1.9e+13, b: 0.0, Ea: -1788.0} efficiencies: {H2: 2.5, H2O: 12.0, AR: 0.0, CO: 1.9, CO2: 3.8} note: Tsang W Hampson RF JPCRD 15:1087 (1986) - equation: H2O + H2O <=> H + OH + H2O rate-constant: {A: 1.0e+26, b: -2.44, Ea: 1.2018e+05} note: Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) - equation: HO2 + H <=> H2 + O2 rate-constant: {A: 2.8e+06, b: 2.09, Ea: -1451.0} note: |- Michael et al., Proc. Comb. Inst. 28:1471 (2000) Scaled by 0.75 Burke et al. (2012) - equation: HO2 + H <=> OH + OH rate-constant: {A: 7.1e+13, b: 0.0, Ea: 295.0} note: Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) - equation: HO2 + H <=> H2O + O rate-constant: {A: 1.4e+12, b: 0.0, Ea: 0.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: HO2 + O <=> O2 + OH rate-constant: {A: 2.9e+10, b: 1.0, Ea: -724.0} note: |- Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002) Scaled by 0.60 by Burke et al. (2012) - equation: HO2 + OH <=> H2O + O2 duplicate: true rate-constant: {A: 1.9e+20, b: -2.49, Ea: 584.0} - equation: HO2 + OH <=> H2O + O2 duplicate: true rate-constant: {A: 1.2e+09, b: 1.24, Ea: -1310.0} note: M. P. Burke, S. J. Klippenstein, L. B. Harding, Proc Combust Inst 34 (2013) - equation: HO2 + HO2 <=> H2O2 + O2 rate-constant: {A: 0.019, b: 4.12, Ea: -4960.0} note: |- S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K. P. Somers, H. J. Curran, L. Cai, H. Pitsch, M. Pelucchi, T. Faravelli, P. Glarborg, HO2 + HO2: High Level Theory and the Role of Singlet Channels, Combust. Flame (2022) - equation: HO2 + HO2 <=> O2 + OH + OH rate-constant: {A: 6.4e+17, b: -1.54, Ea: 8540.0} note: |- S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K. P. Somers, H. J. Curran, L. Cai, H. Pitsch, M. Pelucchi, T. Faravelli, P. Glarborg, HO2 + HO2: High Level Theory and the Role of Singlet Channels, Combust. Flame (2022) - equation: H2O2 + H <=> H2O + OH rate-constant: {A: 2.4e+13, b: 0.0, Ea: 3970.0} note: Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) - equation: H2O2 + H <=> HO2 + H2 rate-constant: {A: 4.8e+13, b: 0.0, Ea: 7950.0} note: Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) - equation: H2O2 + O <=> HO2 + OH rate-constant: {A: 9.6e+06, b: 2.0, Ea: 3970.0} note: Tsang W Hampson RF JPCRD 15:1087 (1986) - equation: H2O2 + OH <=> HO2 + H2O duplicate: true rate-constant: {A: 1.7e+12, b: 0.0, Ea: 318.0} - equation: H2O2 + OH <=> HO2 + H2O duplicate: true rate-constant: {A: 7.6e+13, b: 0.0, Ea: 7270.0} note: Hong et al., J. Phys. Chem. A 114 (2010) - equation: H + O2 + H <=> H2 + O2 rate-constant: {A: 8.8e+22, b: -1.835, Ea: 800.0} - equation: H + O2 + H <=> OH + OH rate-constant: {A: 4.0e+22, b: -1.835, Ea: 800.0} - equation: H + O2 + O <=> OH + O2 rate-constant: {A: 7.4e+22, b: -1.835, Ea: 800.0} - equation: H + O2 + OH <=> H2O + O2 rate-constant: {A: 2.6e+22, b: -1.835, Ea: 800.0} note: |- M. P. Burke and S. J. Klippenstein. Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry. Nat. Chem., 9:1078-1082, (2017) CO/CO2 subset - equation: CO + O (+M) <=> CO2 (+M) type: falloff low-P-rate-constant: {A: 1.4e+24, b: -2.79, Ea: 4191.0} high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2384.0} Troe: {A: 1.0, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {H2: 2.5, H2O: 12.0, CO: 1.9, CO2: 3.8} note: Mueller MA Yetter RA Dryer FL IJCK 31:705 (1999) - equation: CO + OH <=> CO2 + H type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01315 atm, A: 2.1e+05, b: 1.9, Ea: -1064.0} - {P: 0.1315 atm, A: 2.5e+05, b: 1.88, Ea: -1043.0} - {P: 1.315 atm, A: 8.7e+05, b: 1.73, Ea: -685.0} - {P: 13.158 atm, A: 6.8e+06, b: 1.48, Ea: 48.0} - {P: 131.58 atm, A: 2.3e+07, b: 1.35, Ea: 974.0} note: |- J.P. Senosiain, S.J. Klippenstein, J.A. Miller, Proc. Combust. Inst. 30 (2005) 945-953 1.0 atm interpolation - LPL (JPS,SJK,&JAM 30th Symp) - equation: CO + OH <=> HOCO type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013158 atm, A: 1.7e+15, b: -2.68, Ea: 859.0} - {P: 0.13158 atm, A: 5.9e+18, b: -3.35, Ea: 887.0} - {P: 1.3158 atm, A: 2.6e+20, b: -3.5, Ea: 1309.0} - {P: 13.158 atm, A: 7.1e+20, b: -3.32, Ea: 1763.0} - {P: 131.58 atm, A: 1.1e+20, b: -2.78, Ea: 2056.0} note: |- J.P. Senosiain, S.J. Klippenstein, J.A. Miller, Proc. Combust. Inst. 30 (2005) 945-953 - equation: CO + HO2 <=> CO2 + OH rate-constant: {A: 1.6e+05, b: 2.18, Ea: 1.7943e+04} note: You X Wang H Goos E Sung C-J Klippenstein SJ JCPA 111:4031-4042 (2007) - equation: CO + O2 <=> CO2 + O rate-constant: {A: 4.7e+12, b: 0.0, Ea: 6.05e+04} note: Bacskay GB Mackie JC JPCA 109:2019-2025 (2005) - equation: CO + H2O2 <=> HOCO + OH rate-constant: {A: 3.6e+04, b: 2.5, Ea: 2.866e+04} note: P Glarborg P Marshall CPL 475 (2009) 40-43 - equation: HOCO (+M) <=> CO2 + H (+M) type: falloff low-P-rate-constant: {A: 6.0e+26, b: -3.148, Ea: 3.7116e+04} high-P-rate-constant: {A: 8.2e+11, b: 0.413, Ea: 3.5335e+04} Troe: {A: 0.39, T3: 1.0e-30, T1: 1.0e+30} note: |- DM Golden GP Smith AB McEwen C-L Yu B Eiteneer M Frenklach GL Vaghjiani AR Ravishankara FP Tully J Phys Chem. A 102 (1998) 8598-8606 - equation: HOCO + H <=> CO2 + H2 rate-constant: {A: 3.1e+17, b: -1.3475, Ea: 555.0} note: |- H.G. Yu, J.S. Francisco, J. Chem. Phys. 128 (2008) 244315 P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit) - equation: HOCO + H <=> CO + H2O rate-constant: {A: 6.0e+15, b: -0.525, Ea: 2125.0} note: |- H.G. Yu, J.S. Francisco, J. Chem. Phys. 128 (2008) 244315 P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit) - equation: HOCO + O <=> CO2 + OH rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} note: H.G. Yu, J.T. Muckerman, J.S. Francisco, J. Chem. Phys. 127 (2007) - equation: HOCO + OH <=> CO2 + H2O duplicate: true rate-constant: {A: 4.6e+12, b: 0.0, Ea: -89.0} - equation: HOCO + OH <=> CO2 + H2O duplicate: true rate-constant: {A: 9.5e+06, b: 2.0, Ea: -89.0} note: Yu H-G Muckerman JT Francisco JS JPCA 109:5230-5236 (2005) - equation: HOCO + HO2 <=> CO2 + H2O2 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: H.G. Yu, G. Poggi, J.S. Francisco, J.T. Muckerman, J. Chem. Phys. 129 (2008) - equation: HOCO + O2 <=> CO2 + HO2 rate-constant: {A: 4.0e+09, b: 1.0, Ea: 0.0} note: |- H.G. Yu, J.T. Muckerman, J. Phys. Chem. A 110 (2006) 5312-5316 P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit) CH2O subset - equation: CH2O (+M) <=> HCO + H (+M) type: falloff low-P-rate-constant: {A: 1.3e+36, b: -5.5, Ea: 9.3932e+04} high-P-rate-constant: {A: 8.0e+15, b: 0.0, Ea: 8.7726e+04} note: |- Troe J JPCA 109:8320-8328 (2005) J. Troe, J. Phys. Chem. A 111 (2007) - equation: CH2O (+M) <=> CO + H2 (+M) type: falloff low-P-rate-constant: {A: 4.4e+38, b: -6.1, Ea: 9.3932e+04} high-P-rate-constant: {A: 3.7e+13, b: 0.0, Ea: 7.1969e+04} note: |- Troe J JPCA 109:8320-8328 (2005) J. Troe, J. Phys. Chem. A 111 (2007) - equation: CH2O + H <=> HCO + H2 duplicate: true type: pressure-dependent-Arrhenius rate-constants: - {P: 0.04 atm, A: 7.4e+23, b: -2.732, Ea: 1.6379e+04} - {P: 1.0 atm, A: 1.4e+23, b: -2.355, Ea: 1.7519e+04} - {P: 10.0 atm, A: 7.3e+23, b: -2.665, Ea: 1.7634e+04} - equation: CH2O + H <=> HCO + H2 duplicate: true type: pressure-dependent-Arrhenius rate-constants: - {P: 0.04 atm, A: 2.1e+10, b: 1.057, Ea: 3720.0} - {P: 1.0 atm, A: 1.6e+15, b: -0.444, Ea: 5682.0} - {P: 10.0 atm, A: 4.2e+09, b: 1.294, Ea: 3591.0} note: |- Wang SK Dames EE Davidson DF Hanson RK, J. Phys. Chem. A 118 10201-10209 (2014) applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. (2016) - equation: CH2O + H <=> H + CO + H2 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.04 atm, A: 7.2e+08, b: 1.903, Ea: 1.1733e+04} - {P: 1.0 atm, A: 5.1e+07, b: 2.182, Ea: 1.1524e+04} - {P: 10.0 atm, A: 1.1e+09, b: 1.812, Ea: 1.3163e+04} - equation: CH2O + O <=> HCO + OH duplicate: true rate-constant: {A: 5.6e+31, b: -5.189, Ea: 1.9968e+04} - equation: CH2O + O <=> HCO + OH duplicate: true rate-constant: {A: 1.4e+15, b: -0.53, Ea: 4011.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. (2016) - equation: CH2O + O <=> H + CO + OH rate-constant: {A: 2.5e+21, b: -1.903, Ea: 2.2674e+04} - equation: CH2O + OH <=> HCO + H2O rate-constant: {A: 1.9e+09, b: 1.256, Ea: -302.0} note: |- S. Wang, D. F. Davidson, R. K. Hanson, Proc. Combust. Inst. 35 473-480 (2015) applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. (2016) - equation: CH2O + OH <=> H + CO + H2O rate-constant: {A: 7.2e+10, b: 0.892, Ea: 9310.0} - equation: CH2O + HO2 <=> HCO + H2O2 rate-constant: {A: 4.4e+08, b: 1.298, Ea: 1.2129e+04} note: |- Eiteneer B Yu CL Goldenberg M Frenklach M JPCA 102:5196 (1998) applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. (2016) - equation: CH2O + HO2 <=> H + CO + H2O2 rate-constant: {A: 2.5e+14, b: 0.027, Ea: 3.012e+04} - equation: CH2O + O2 <=> HCO + HO2 duplicate: true rate-constant: {A: 1.8e+16, b: -0.639, Ea: 4.54e+04} - equation: CH2O + O2 <=> HCO + HO2 duplicate: true rate-constant: {A: 6.6e+08, b: 1.36, Ea: 3.7324e+04} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) applying prompt HCO dissociation - Labbe et al., J. Phys. Chem. Lett. (2016) - equation: CH2O + O2 <=> H + CO + HO2 rate-constant: {A: 1.4e+15, b: 0.027, Ea: 5.6388e+04} - equation: HCO (+M) <=> H + CO (+M) type: falloff low-P-rate-constant: {A: 7.4e+21, b: -2.36, Ea: 1.9383e+04} high-P-rate-constant: {A: 4.9e+16, b: -0.93, Ea: 1.9724e+04} Troe: {A: 0.103, T3: 139.0, T1: 1.09e+04, T2: 4550.0} efficiencies: {N2: 1.5, HE: 1.3, O2: 1.5, CO: 1.5, H2: 2.0, CO2: 3.0, H2O: 15.0} note: Yang et al., 8th U. S. National Combustion Meeting (2013), 070RK-0163 - equation: HCO + H <=> CO + H2 rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} note: Friedrichs G Herbon JT Davidson DF Hanson RK CPPC 4:5778-5788 (2002) - equation: HCO + O <=> CO + OH rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 (1992) - equation: HCO + O <=> CO2 + H rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 (1992) - equation: HCO + OH <=> CO + H2O rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: HCO + O2 <=> CO + HO2 rate-constant: {A: 6.9e+06, b: 1.9, Ea: -1369.0} note: |- FassheberN Friedrichs G Marshall P Glarborg P J. Phys. Chem. A 119 (2015) 7305-7315 - equation: HCO + HO2 <=> CO2 + OH + H rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: Tsang W Hampson RF JPCRD 15:1087 (1986) - equation: HCO + HCO <=> CO + CH2O rate-constant: {A: 2.7e+13, b: 0.0, Ea: 0.0} note: |- Friedrichs G Herbon JT Davidson DF Hanson RK CPPC 4:5778-5788 (2002) NH3 subset - equation: NH3 + H <=> NH2 + H2 rate-constant: {A: 5.4e+05, b: 2.4, Ea: 9916.0} note: Ko, T.; Marshall, P.; Fontijn, A., J. Phys. Chem. 94, 1401-1404 (1990) - equation: NH3 + O <=> NH2 + OH rate-constant: {A: 9.4e+06, b: 1.94, Ea: 6460.0} note: Sutherland JW Patterson PM Klemm RB JPC 94:2471 (1990) - equation: NH3 + OH <=> NH2 + H2O rate-constant: {A: 2.0e+06, b: 2.04, Ea: 566.0} note: Salimian S, Hanson RK, Kruger CH. Int J Chem Kin (1984);16:725. - equation: NH3 + HO2 <=> NH2 + H2O2 rate-constant: {A: 1.2, b: 3.839, Ea: 1.726e+04} note: |- A. Stagni, C. Cavallotti, S. Arunthanayothin, Y. Song, O. Herbinet, F. Battin-Leclerc, T. Faravelli, An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia, React. Chem. Eng. 5 (2020) - equation: NH + H + M <=> NH2 + M type: three-body rate-constant: {A: 1.2e+25, b: -2.71, Ea: 0.0} note: |- Deppe, J., G. Friedrichs, A. Ibrahim, H.-J. Romming, and H. Gg Wagner, The thermal decomposition of NH2 and NH radicals. Ber Bunsenges. Phys. Chem. 102 (1998) 1474-1485 P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia Pyrolysis, Fuel Commun. 10 (2022) 100049 - equation: NH2 + H <=> NH + H2 rate-constant: {A: 5.1e+08, b: 1.5, Ea: 3700.0} note: |- P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia Pyrolysis, Fuel Commun. 10 (2022) 100049 - equation: NH2 + O <=> HNO + H rate-constant: {A: 6.6e+14, b: -0.5, Ea: 0.0} note: |- J.A. Miller M.D. Smooke R.M. Green R.J. Kee, Kinetic modeling of the oxidation of ammonia in flames Combust. Sci. Technol. 34, 149-176 (1983) - equation: NH2 + O <=> NH + OH duplicate: true rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} - equation: NH2 + O <=> NH + OH duplicate: true rate-constant: {A: 0.86, b: 4.01, Ea: 1673.0} note: |- Inomata S Washida N JPCA 103:5023-5031 (1999) Dransfeld P Hack W Kurzke H Temps F Wagner HGg PCI 20:655 (1984) Adamson JD Farhat SK Morter CL Glass GP Curl RF Philips LF JPC 98:5665 (1994) Duan X Page M JCP 102:6121-6127 (1995) - equation: NH2 + OH <=> NH + H2O rate-constant: {A: 3.3e+06, b: 1.949, Ea: -217.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NH2 + HO2 <=> NH3 + O2 duplicate: true rate-constant: {A: 6.0e+18, b: -1.9135, Ea: 306.0} - equation: NH2 + HO2 <=> NH3 + O2 duplicate: true rate-constant: {A: 5.9e+07, b: 1.592, Ea: -1373.0} note: |- S.J. Klippenstein, P. Glarborg, Theoretical Kinetics Predictions for NH2 + HO2, Combust. Flame 236 (2022) 111787 - equation: NH2 + HO2 <=> H2NO + OH rate-constant: {A: 1.0e+12, b: 0.1662, Ea: -938.0} note: |- S.J. Klippenstein, P. Glarborg, Theoretical Kinetics Predictions for NH2 + HO2, Combust. Flame 236 (2022) 111787 - equation: NH2 + HO2 <=> HNO + H2O rate-constant: {A: 2.2e+09, b: 0.7906, Ea: -1428.0} note: |- S.J. Klippenstein, P. Glarborg, Theoretical Kinetics Predictions for NH2 + HO2, Combust. Flame 236 (2022) 111787 - equation: NH2 + O2 <=> H2NO + O rate-constant: {A: 2.6e+11, b: 0.4872, Ea: 2.905e+04} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NH2 + O2 <=> HNO + OH rate-constant: {A: 0.029, b: 3.764, Ea: 1.8185e+04} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NH2 + NH2 <=> NH3 + NH rate-constant: {A: 5.6, b: 3.53, Ea: 552.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2 + NH2 <=> tHNNH + H2 rate-constant: {A: 1.7e+08, b: 1.02, Ea: 1.1783e+04} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 (assuming tHNNH to be the dominating product) - equation: NH2 + NH2 <=> H2NN + H2 rate-constant: {A: 7.2e+04, b: 1.88, Ea: 8802.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2 + NH <=> tHNNH + H rate-constant: {A: 1.2e+15, b: -0.5, Ea: 0.0} note: |- DF Davidson K Kohse-Hinghaus AY Chang RK Hanson, A pyrolysis mechanism for ammonia, Int J Chem Kin 22:513-535 (1990) P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia Pyrolysis, Fuel Commun. 10 (2022) 100049 - equation: NH2 + NH <=> cHNNH + H rate-constant: {A: 3.0e+14, b: -0.5, Ea: 0.0} note: |- DF Davidson K Kohse-Hinghaus AY Chang RK Hanson, A pyrolysis mechanism for ammonia, Int J Chem Kin 22:513-535 (1990) P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) P. Glarborg, H. Hashemi, P. Marshall, Challenges in Kinetic Modeling of Ammonia Pyrolysis, Fuel Commun. 10 (2022) 100049 - equation: NH2 + NH <=> NH3 + N rate-constant: {A: 9600.0, b: 2.46, Ea: 107.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2 + N <=> N2 + H + H rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: Whyte AR Phillips LF CPL 102:451 (1983) - equation: NH2 + HNO <=> NH3 + NO rate-constant: {A: 590.0, b: 2.95, Ea: -3469.0} note: S. Xu, M.C. Lin, Int J Chem Kinet 41 667677 (2009) - equation: NH2 + NO <=> N2 + H2O rate-constant: {A: 2.6e+19, b: -2.369, Ea: 870.0} note: S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721 (2001) - equation: NH2 + NO <=> NNH + OH rate-constant: {A: 4.3e+10, b: 0.294, Ea: -866.0} note: S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721 (2001) - equation: NH2 + HONO <=> NH3 + NO2 rate-constant: {A: 6400.0, b: 2.34, Ea: -3200.0} note: |- P. Glarborg, The NH3/NO2/O2 system: Constraining key steps in ammonia ignition and N2O formation, submitted 2022 S. Xu, M.C. Lin, Int J Chem Kinet 41 667-677 (2009); A-factor reduced 30% - equation: NH2 + HONO <=> NH2OH + NO rate-constant: {A: 5300.0, b: 2.28, Ea: 7983.0} note: S. Xu, M.C. Lin, Int J Chem Kinet 41 667-677 (2009) - equation: NH2 + HNO2 <=> NH3 + NO2 rate-constant: {A: 2.8e+10, b: 0.0, Ea: -5760.0} note: Thaxton, A.G.; Hsu, C.C.; Lin, M.C. Int. J. Chem. Kinet. 29 245-251 (1997) - equation: NH2 + NO2 <=> H2NO + NO duplicate: true rate-constant: {A: 1.1e+12, b: 0.11, Ea: -1186.0} - equation: NH2 + NO2 <=> H2NO + NO duplicate: true rate-constant: {A: -4.3e+17, b: -1.874, Ea: 588.0} negative-A: true note: |- P. Glarborg, The NH3/NO2/O2 system: Constraining key steps in ammonia ignition and N2O formation, submitted 2022 P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 S. J. Klippenstein, L. B. Harding, P. Glarborg, Y. Gao, P. Marshall, Rate constant and branching fraction for the NH2 + NO2 reaction, J. Phys. Chem. A 117 (2013) 9011-9022 - equation: NH2 + NO2 <=> N2O + H2O rate-constant: {A: 4.3e+17, b: -1.874, Ea: 588.0} note: |- P. Glarborg, The NH3/NO2/O2 system: Constraining key steps in ammonia ignition and N2O formation, submitted 2022 P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 S. J. Klippenstein, L. B. Harding, P. Glarborg, Y. Gao, P. Marshall, Rate constant and branching fraction for the NH2 + NO2 reaction, J. Phys. Chem. A 117 (2013) 9011-9022 - equation: NH + M <=> N + H + M type: three-body rate-constant: {A: 1.8e+14, b: 0.0, Ea: 7.48e+04} note: |- Deppe, J., G. Friedrichs, A. Ibrahim, H.-J. Romming, and H. Gg Wagner, The thermal decomposition of NH2 and NH radicals. Ber Bunsenges. Phys. Chem. 102 (1998) 1474-1485 - equation: NH + H <=> N + H2 rate-constant: {A: 3.5e+13, b: 0.0, Ea: 0.0} note: Davidson DF Kohse-Hoinghaus K Chang AY Hanson RK IJCK 22:513 (1990) (reverse) - equation: NH + O <=> NO + H rate-constant: {A: 9.2e+13, b: 0.0, Ea: 0.0} note: |- Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 (1994) - equation: NH + OH <=> HNO + H rate-constant: {A: 3.2e+14, b: -0.376, Ea: -46.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH + OH <=> N + H2O rate-constant: {A: 1.6e+07, b: 1.733, Ea: -576.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH + O2 <=> HNO + O rate-constant: {A: 2.4e+13, b: 0.0, Ea: 1.385e+04} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) Final value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: NH + O2 <=> NO + OH rate-constant: {A: 9.9e+10, b: 0.0, Ea: 1530.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) Final value Used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: NH + NH <=> NNH + H rate-constant: {A: 6.2e+13, b: -0.036, Ea: -161.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH + NH <=> NH2 + N rate-constant: {A: 0.57, b: 3.88, Ea: 342.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH + N <=> N2 + H rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: NH + NO <=> N2O + H rate-constant: {A: 2.7e+15, b: -0.78, Ea: 20.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: NH + NO <=> N2 + OH rate-constant: {A: 6.8e+14, b: -0.78, Ea: 20.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: NH + NO2 <=> N2O + OH rate-constant: {A: 4.1e+12, b: 0.0, Ea: 0.0} note: Harrison JA Whyte AR Phillips LF CPL 129:346 (1986) - equation: NH + NO2 <=> HNO + NO rate-constant: {A: 5.9e+12, b: 0.0, Ea: 0.0} note: Harrison JA Whyte AR Phillips LF CPL 129:346 (1986) - equation: N + OH <=> NO + H rate-constant: {A: 3.8e+13, b: 0.0, Ea: 0.0} note: |- Flower WL Hanson RK Kruger CH CST 15:115 (1977) Howard MJ Smith IWM CPL 69:40 (1980) - equation: N + O2 <=> NO + O rate-constant: {A: 5.9e+09, b: 1.0, Ea: 6280.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: N + NO <=> N2 + O rate-constant: {A: 9.4e+12, b: 0.14, Ea: 0.0} note: M. Abian, M.U. Alzueta, P. Glarborg, Int. J. Chem. Kinet. 47 (2015) 518-532 - equation: NNH <=> N2 + H rate-constant: {A: 1.0e+09, b: 0.0, Ea: 0.0} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NNH + H <=> N2 + H2 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: JAM est - equation: NNH + O <=> N2O + H rate-constant: {A: 1.9e+14, b: -0.274, Ea: -22.0} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NNH + O <=> N2 + OH rate-constant: {A: 1.2e+13, b: 0.145, Ea: -217.0} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NNH + O <=> NH + NO rate-constant: {A: 5.2e+11, b: 0.381, Ea: -409.0} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NNH + OH <=> N2 + H2O rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: NNH + O2 <=> N2 + HO2 rate-constant: {A: 5.6e+14, b: -0.385, Ea: -13.0} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: NNH + NH <=> N2 + NH2 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: NNH + NH2 <=> N2 + NH3 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: NNH + NO <=> N2 + HNO rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: NH2OH (+M) <=> NH2 + OH (+M) type: falloff low-P-rate-constant: {A: 5.4e+37, b: -5.96, Ea: 6.6783e+04} high-P-rate-constant: {A: 1.4e+20, b: -1.31, Ea: 6.408e+04} Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + H <=> HNOH + H2 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 6249.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: NH2OH + H <=> H2NO + H2 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 5067.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: NH2OH + O <=> HNOH + OH rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3865.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: NH2OH + O <=> H2NO + OH rate-constant: {A: 1.7e+08, b: 1.5, Ea: 3010.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: NH2OH + OH <=> HNOH + H2O rate-constant: {A: 1.5e+04, b: 2.61, Ea: -3537.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + OH <=> H2NO + H2O rate-constant: {A: 1.5e+05, b: 2.28, Ea: -1296.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + NH2 <=> HNOH + NH3 rate-constant: {A: 0.11, b: 4.0, Ea: -97.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + NH2 <=> H2NO + NH3 rate-constant: {A: 9.5, b: 3.42, Ea: -1013.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + NH <=> HNOH + NH2 rate-constant: {A: 2.9e-03, b: 4.4, Ea: 1564.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + NH <=> H2NO + NH2 rate-constant: {A: 1.5e-03, b: 4.6, Ea: 2424.0} note: |- SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259 - equation: NH2OH + HO2 <=> HNOH + H2O2 rate-constant: {A: 2.9e+04, b: 2.69, Ea: 9557.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: NH2OH + HO2 <=> H2NO + H2O2 rate-constant: {A: 1.4e+04, b: 2.69, Ea: 6418.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNO + H (+M) <=> H2NO (+M) type: falloff low-P-rate-constant: {A: 1.5e+19, b: -1.632, Ea: 0.0} high-P-rate-constant: {A: 5.5e+13, b: 0.0, Ea: 3250.0} efficiencies: {H2O: 10.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) (low pressure limit, rv) M. Page, M. R. Soto, J. Chem. Phys. 99 (1993) 7709-7717 (high pressure limit) - equation: H2NO <=> HNOH type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 8.2e+25, b: -4.94, Ea: 4.3794e+04} - {P: 1.0 atm, A: 1.3e+27, b: -4.99, Ea: 4.3982e+04} - {P: 10.0 atm, A: 2.6e+28, b: -5.06, Ea: 4.4767e+04} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NO + H <=> HNO + H2 rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2000.0} note: JAM est - equation: H2NO + H <=> NH2 + OH rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: H2NO + O <=> HNO + OH rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2000.0} note: JAM est - equation: H2NO + OH <=> HNO + H2O rate-constant: {A: 2.1e+15, b: -0.751, Ea: -464.0} note: |- S.J. Klippenstein, P. Glarborg, Theoretical Kinetics Predictions for NH2 + HO2, Combust. Flame 236 (2022) 111787 - equation: H2NO + HO2 <=> HNO + H2O2 rate-constant: {A: 3.4e+05, b: 2.0, Ea: -1434.0} note: |- A. Stagni, C. Cavallotti, S. Arunthanayothin, Y. Song, O. Herbinet, F. Battin-Leclerc, T. Faravelli, An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia, React. Chem. Eng. 5 (2020) 696711 Estimated via rate rules from O2 abstraction on H2NO - equation: H2NO + O2 <=> HNO + HO2 rate-constant: {A: 230.0, b: 2.994, Ea: 1.89e+04} note: |- Y. Song, H. Hashemi, J.M. Christensen, C. Zou, P. Marshall, P. Glarborg, Ammonia Oxidation at High Pressure, Fuel 181 (2016) 358-365 - equation: H2NO + NH2 <=> HNO + NH3 rate-constant: {A: 1.8e+06, b: 1.94, Ea: -580.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NO + NO2 <=> HONO + HNO rate-constant: {A: 8.0e+11, b: 0.0, Ea: 6000.0} note: |- P. Glarborg, The NH3/NO2/O2 system: Constraining key steps in ammonia ignition and N2O formation, submitted (2022) - equation: HNOH + M <=> HNO + H + M type: three-body rate-constant: {A: 2.0e+24, b: -2.84, Ea: 5.8934e+04} efficiencies: {H2O: 10.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + H <=> NH2 + OH rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + H <=> HNO + H2 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 378.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + O <=> HNO + OH duplicate: true rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} - equation: HNOH + O <=> HNO + OH duplicate: true rate-constant: {A: 3.3e+08, b: 1.5, Ea: -358.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + OH <=> HNO + H2O rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + HO2 <=> HNO + H2O2 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + HO2 <=> NH2OH + O2 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + O2 <=> HNO + HO2 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 2.5e+04} note: JAM est - equation: HNOH + NH2 <=> NH3 + HNO rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1152.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + NO2 <=> HONO + HNO rate-constant: {A: 8.0e+11, b: 0.0, Ea: 6000.0} note: |- P. Glarborg, The NH3/NO2/O2 system: Constraining key steps in ammonia ignition and N2O formation, submitted (2022) - equation: HNO + H <=> NO + H2 rate-constant: {A: 6.6e+10, b: 0.94, Ea: 495.0} note: MT Nguyen S Zhang J Peeters TN TRuong MT Nguyen Chem Phys Lett (2004) 388 94-99 - equation: HNO + O <=> NO + OH rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} note: Inomata S Washida N JPCA 103:5023-5031 (1999) - equation: HNO + OH <=> H + HONO type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1100.0, b: 2.76, Ea: 4439.0} - {P: 0.1 atm, A: 1100.0, b: 2.75, Ea: 4450.0} - {P: 0.316 atm, A: 1200.0, b: 2.74, Ea: 4476.0} - {P: 1.0 atm, A: 1500.0, b: 2.72, Ea: 4554.0} - {P: 3.16 atm, A: 2700.0, b: 2.64, Ea: 4768.0} - {P: 10.0 atm, A: 9700.0, b: 2.49, Ea: 5253.0} - {P: 31.6 atm, A: 5.3e+04, b: 2.29, Ea: 6063.0} - {P: 100.0 atm, A: 1.0e+05, b: 2.24, Ea: 6951.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HNO + OH <=> NO + H2O type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.8e+10, b: 0.4, Ea: 3762.0} - {P: 0.1 atm, A: 5.8e+10, b: 0.4, Ea: 3763.0} - {P: 0.316 atm, A: 5.9e+10, b: 0.4, Ea: 3764.0} - {P: 1.0 atm, A: 6.3e+10, b: 0.39, Ea: 3782.0} - {P: 3.16 atm, A: 9.5e+10, b: 0.34, Ea: 3931.0} - {P: 10.0 atm, A: 2.6e+11, b: 0.23, Ea: 4413.0} - {P: 31.6 atm, A: 3.8e+11, b: 0.2, Ea: 5099.0} - {P: 100.0 atm, A: 4.2e+10, b: 0.51, Ea: 5532.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HNO + HO2 <=> HNO2 + OH rate-constant: {A: 2000.0, b: 2.36, Ea: 8980.0} note: SH Mousavipour SS Asemani J Phys Chem A (2015) 119 5553-5565 - equation: HNO + O2 <=> HO2 + NO rate-constant: {A: 4.0e+05, b: 2.3, Ea: 1.4605e+04} note: Q.-D. Wang, Y. Sun, H. J. Curran, Energy Fuels 34 (2019) 949-964 - equation: HNO + HNO <=> N2O + H2O rate-constant: {A: 9.0e+08, b: 0.0, Ea: 3100.0} note: NBS91 Tsang W JPCRD 20:221 (1991) - equation: HNO + NO2 <=> HONO + NO rate-constant: {A: 790.0, b: 3.06, Ea: 3882.0} note: Y. Shang, J. Shi, H. Ning, R. Zhang, H. Wang, S. Luo, Fuel 243 (2019) 288297. - equation: NO + HO2 <=> NO2 + OH rate-constant: {A: 2.1e+12, b: 0.0, Ea: -497.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: NO + O (+M) <=> NO2 (+M) type: falloff low-P-rate-constant: {A: 4.72e+24, b: -2.87, Ea: 1550.0} high-P-rate-constant: {A: 1.3e+15, b: -0.75, Ea: 0.0} Troe: {A: 0.75, T3: 1000.0, T1: 1.0e+05, T2: 1.0e+30} note: |- Tsang W JPCRD 20:221 (1991) Allen MT Yetter RA Dryer FL CF 109:449 (1997) - equation: NO2 + H <=> NO + OH rate-constant: {A: 1.4e+13, b: 0.29, Ea: 25.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: NO2 + O <=> NO + O2 rate-constant: {A: 1.1e+14, b: -0.52, Ea: 0.0} note: Bemand PP Clyne MAA Watson RT JCSFT2 70:564-576 (1974) - equation: NO2 + HO2 <=> HONO + O2 rate-constant: {A: 1.9, b: 3.32, Ea: 3044.0} note: CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) - equation: NO2 + HO2 <=> HNO2 + O2 rate-constant: {A: 19.0, b: 3.26, Ea: 4983.0} note: CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) - equation: NO2 + NO2 <=> NO + NO + O2 rate-constant: {A: 4.5e+12, b: 0.0, Ea: 2.7599e+04} note: Park J Giles ND Moore J Lin MC JPCA 102:10099 (1998) - equation: NO2 + NO2 <=> NO3 + NO rate-constant: {A: 9.6e+09, b: 0.73, Ea: 2.09e+04} note: Tsang W JPCRD 20:221 (1991) - equation: NO + OH (+M) <=> HONO (+M) type: falloff low-P-rate-constant: {A: 3.392e+23, b: -2.5, Ea: 0.0} high-P-rate-constant: {A: 1.1e+14, b: -0.3, Ea: 0.0} Troe: {A: 0.75, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {N2: 2.0, AR: 1.1, NH3: 6.0, NO2: 4.0, NO: 2.0} note: Fulle D Hamann HF Hippler H Troe J JCP 108:5391 (1998) - equation: HONO + H <=> H2 + NO2 rate-constant: {A: 1900.0, b: 2.83, Ea: 1423.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HONO + H <=> NO + H2O rate-constant: {A: 4.3e+09, b: 0.98, Ea: 4070.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HONO + O <=> NO2 + OH rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5960.0} note: NBS91 Tsang W JPCRD 20:221 (1991) - equation: HONO + OH <=> NO2 + H2O rate-constant: {A: 1.7e+12, b: 0.0, Ea: -520.0} note: |- Burkholder JB Mellouki A Talukdar R Ravishankara AR IJCK 24:711 (1992) Consistent with R. A. Fifer, Kinetics of the reaction OH + HONO = H2O + NO2 at high temperatures behind shock, J. Phys. Chem. 80 (1976) 2717-2723 - equation: HONO + NO2 <=> HONO2 + NO rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.27e+04} note: Park J Giles ND Moore J Lin MC JPCA 102:10099 (1998) - equation: HONO + HONO <=> NO + NO2 + H2O rate-constant: {A: 0.35, b: 3.64, Ea: 1.214e+04} note: Mebel AM Lin MC Melius CF JPCA 102:1803 (1998) - equation: HNO2 <=> HONO type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.1e+47, b: -11.48, Ea: 5.214e+04} - {P: 0.2154 atm, A: 1.6e+44, b: -10.63, Ea: 5.078e+04} - {P: 0.4641 atm, A: 2.0e+41, b: -9.74, Ea: 4.946e+04} - {P: 1.0 atm, A: 1.7e+38, b: -8.79, Ea: 4.816e+04} - {P: 2.154 atm, A: 7.5e+34, b: -7.73, Ea: 4.688e+04} - {P: 4.641 atm, A: 2.3e+31, b: -6.6, Ea: 4.568e+04} - {P: 10.0 atm, A: 9.1e+27, b: -5.47, Ea: 4.466e+04} - {P: 21.54 atm, A: 8.5e+24, b: -4.44, Ea: 4.388e+04} - {P: 46.41 atm, A: 2.7e+22, b: -3.55, Ea: 4.338e+04} - {P: 100.0 atm, A: 2.7e+20, b: -2.8, Ea: 4.312e+04} note: |- Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) (corrected) - equation: NO + OH <=> HNO2 rate-constant: {A: 3.1e+15, b: -2.17, Ea: 2775.0} note: |- Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) (corrected) - equation: HNO2 + H <=> NO + H2O type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.4e+09, b: 1.07, Ea: 5568.0} - {P: 0.1 atm, A: 3.4e+09, b: 1.07, Ea: 5567.0} - {P: 0.316 atm, A: 3.4e+09, b: 1.07, Ea: 5567.0} - {P: 1.0 atm, A: 3.4e+09, b: 1.07, Ea: 5565.0} - {P: 3.16 atm, A: 3.4e+09, b: 1.07, Ea: 5560.0} - {P: 10.0 atm, A: 3.4e+09, b: 1.07, Ea: 5546.0} - {P: 31.6 atm, A: 4.3e+09, b: 1.04, Ea: 5591.0} - {P: 100.0 atm, A: 1.3e+10, b: 0.91, Ea: 5968.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HNO2 + H <=> HNO + OH type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.6e+07, b: 1.78, Ea: 5565.0} - {P: 0.1 atm, A: 3.6e+07, b: 1.78, Ea: 5566.0} - {P: 0.316 atm, A: 3.6e+07, b: 1.78, Ea: 5567.0} - {P: 1.0 atm, A: 3.7e+07, b: 1.78, Ea: 5570.0} - {P: 3.16 atm, A: 3.7e+07, b: 1.77, Ea: 5580.0} - {P: 10.0 atm, A: 4.1e+07, b: 1.76, Ea: 5617.0} - {P: 31.6 atm, A: 6.2e+07, b: 1.71, Ea: 5770.0} - {P: 100.0 atm, A: 1.8e+08, b: 1.59, Ea: 6233.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem Eng, 4(2), 323-333 (2019) - equation: HNO2 + H <=> NO2 + H2 rate-constant: {A: 2.3e+04, b: 2.77, Ea: -2022.0} note: Chen, X., Fuller, M. E., & Goldsmith, C. F. Reac Chem - equation: HNO2 + O <=> NO2 + OH rate-constant: {A: 1.7e+08, b: 1.5, Ea: 2000.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNO2 + OH <=> NO2 + H2O rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) - equation: NO2 + O (+M) <=> NO3 (+M) type: falloff low-P-rate-constant: {A: 2.5e+20, b: -1.5, Ea: 0.0} high-P-rate-constant: {A: 3.5e+12, b: 0.24, Ea: 0.0} Troe: {A: 0.71, T3: 1.0e-30, T1: 1700.0, T2: 1.0e+30} note: Hahn J Luther K Troe J PCCP 2:5098 (2000) - equation: NO3 + H <=> NO2 + OH rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: Becker E Rahman MM Schindler RN BBPC 96:776 (1992) - equation: NO3 + O <=> NO2 + O2 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data (1992), 21, 11251568 - equation: NO3 + OH <=> NO2 + HO2 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} note: |- Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data (1992), 21, 11251568 - equation: NO3 + HO2 <=> NO2 + O2 + OH rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} note: Becker E Rahman MM Schindler RN BBPC 96:776 (1992) - equation: NO3 + NO2 <=> NO + NO2 + O2 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2940.0} note: |- DeMore WB Sander SP Golden DM Molina MJ Hampson RF Kurylo MJ Howard CJ Ravishankara AR JPL P 90-1:1 (1990) - equation: NO2 + OH (+M) <=> HONO2 (+M) type: falloff low-P-rate-constant: {A: 2.938e+25, b: -3.0, Ea: 0.0} high-P-rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.4, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: Troe J IJCK 33:878 (2001) - equation: HONO2 + H <=> H2 + NO3 rate-constant: {A: 5.6e+08, b: 1.5, Ea: 1.64e+04} note: Boughton JW Kristyan S Lin MC Chem. Phys 214:219 (1997) - equation: HONO2 + H <=> H2O + NO2 rate-constant: {A: 61.0, b: 3.3, Ea: 6285.0} note: Boughton JW Kristyan S Lin MC Chem. Phys 214:219 (1997) - equation: HONO2 + H <=> OH + HONO rate-constant: {A: 3.8e+05, b: 2.3, Ea: 6976.0} note: Boughton JW Kristyan S Lin MC Chem. Phys 214:219 (1997) - equation: HONO2 + OH <=> H2O + NO3 rate-constant: {A: 1.0e+10, b: 0.0, Ea: -1240.0} note: Lamb JJ Mozurkewich M Benson SW JPC 88:6441-6448 (1984) - equation: N2O (+M) <=> N2 + O (+M) type: falloff low-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 5.7444e+04} high-P-rate-constant: {A: 9.9e+10, b: 0.0, Ea: 5.7901e+04} efficiencies: {N2: 1.7, O2: 1.4, H2O: 12.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) Fc=1.167-1.25E-4T close to 1.0 over 300-2500 K range Johnsson JE Glarborg P Dam-Johansen K PCI 24:917 (1992) (TBE) - equation: N2O + H <=> N2 + OH rate-constant: {A: 6.4e+07, b: 1.835, Ea: 1.3492e+04} note: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789 - equation: N2O + O <=> NO + NO rate-constant: {A: 9.2e+13, b: 0.0, Ea: 2.7679e+04} note: Meagher NE Anderson WR JPCA 104:6013-6031 (2000) - equation: N2O + O <=> N2 + O2 rate-constant: {A: 9.2e+13, b: 0.0, Ea: 2.7679e+04} note: |- P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: N2O + OH <=> N2 + HO2 rate-constant: {A: 0.013, b: 4.72, Ea: 3.656e+04} note: Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 (1996) - equation: N2O + OH <=> HNO + NO rate-constant: {A: 1.2e-04, b: 4.33, Ea: 2.508e+04} note: Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 (1996) - equation: N2O + NO <=> NO2 + N2 rate-constant: {A: 5.3e+05, b: 2.23, Ea: 4.628e+04} note: |- Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 (1996) N2 amine subset - equation: HNOH + NH2 <=> N2H3 + OH rate-constant: {A: 10.0, b: 3.46, Ea: -467.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HNOH + NH2 <=> H2NN + H2O rate-constant: {A: 8.8e+16, b: -1.08, Ea: 1113.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H4 + H <=> N2H3 + H2 rate-constant: {A: 2.7e+05, b: 2.56, Ea: 1218.0} note: Kanno and Kito (2020) - equation: N2H4 + H <=> NH3 + NH2 rate-constant: {A: 3.0e+06, b: 2.07, Ea: 8012.0} note: |- Y. Gao, I.M. Alecu, H. Hashemi, P. Glarborg, P. Marshall, Reactions of hydrazine with the amidogen radical and atomic hydrogen, Proc. Combust. Inst., accepted for presentation (2022) - equation: N2H4 + O <=> N2H3 + OH rate-constant: {A: 1.5e+11, b: 0.0, Ea: -1270.0} note: |- Vaghjiani GL JPC 104:5479-5489 (1996) Vaghjiani GL JPCA 105:4682-4690 (2001) - equation: N2H4 + O <=> tHNNH + H2O rate-constant: {A: 2.9e+11, b: 0.0, Ea: -1270.0} note: |- Vaghjiani GL JPC 104:5479-5489 (1996) Vaghjiani GL JPCA 105:4682-4690 (2001) Non-OH products assumed - equation: N2H4 + OH <=> N2H3 + H2O rate-constant: {A: 1.3e+13, b: 0.0, Ea: -318.0} note: Vaghjiani GL IJCK 33:354-362 (2001) - equation: N2H4 + NH2 <=> N2H3 + NH3 rate-constant: {A: 20.0, b: 3.62, Ea: -397.0} note: |- Y. Gao, I.M. Alecu, H. Hashemi, P. Glarborg, P. Marshall, Reactions of hydrazine with the amidogen radical and atomic hydrogen, Proc. Combust. Inst., accepted for presentation (2022) - equation: N2H4 + NO <=> N2H3 + HNO rate-constant: {A: 60.0, b: 3.16, Ea: 3.0845e+04} note: |- P. Raghunath and Y.H. Lin and M.C. Lin, Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, Comp. Theor. Chem. 1046, 73-80 (2014) - equation: N2H4 + NO2 <=> N2H3 + HONO rate-constant: {A: 82.0, b: 3.13, Ea: 8860.0} note: |- P. Raghunath and Y.H. Lin and M.C. Lin, Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, Comp. Theor. Chem. 1046, 73-80 (2014) - equation: N2H4 + NO2 <=> N2H3 + HNO2 rate-constant: {A: 0.024, b: 4.14, Ea: 7946.0} note: |- P. Raghunath and Y.H. Lin and M.C. Lin, Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, Comp. Theor. Chem. 1046, 73-80 (2014) - equation: N2H3 (+M) <=> tHNNH + H (+M) type: falloff low-P-rate-constant: {A: 3.8e+40, b: -6.88, Ea: 5.446e+04} high-P-rate-constant: {A: 1.3e+11, b: 0.819, Ea: 4.806e+04} Troe: {A: 0.168, T3: 8.0e+04, T1: 28.0, T2: 7298.0} efficiencies: {N2: 2.0, AR: 1.0} note: P. Divart and L. Catoire. J. Phys. Chem. A, 124:6214-6236 (2020) - equation: N2H3 + H <=> tHNNH + H2 rate-constant: {A: 46.0, b: 3.53, Ea: 3750.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: N2H3 + H <=> cHNNH + H2 rate-constant: {A: 270.0, b: 3.18, Ea: 6620.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: N2H3 + H <=> H2NN + H2 rate-constant: {A: 3.1e+06, b: 2.11, Ea: 288.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: N2H3 + H <=> NH2 + NH2 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: N2H3 + O <=> tHNNH + OH rate-constant: {A: 1.7e+08, b: 1.5, Ea: -646.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + O <=> NH2 + HNO rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + O => NH2 + NO + H rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + OH <=> tHNNH + H2O rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + OH <=> H2NN + H2O rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + OH <=> NH3 + HNO rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.5e+04} note: JAM est - equation: N2H3 + HO2 <=> tHNNH + H2O2 rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1600.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + HO2 <=> N2H4 + O2 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2126.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: N2H3 + NH2 <=> tHNNH + NH3 rate-constant: {A: 0.61, b: 3.574, Ea: 1194.0} note: P. Divart and L. Catoire. J. Phys. Chem. A, 124:6214 6236 (2020) - equation: N2H3 + NH2 <=> H2NN + NH3 rate-constant: {A: 11.0, b: 3.08, Ea: 211.0} note: P. Divart and L. Catoire. J. Phys. Chem. A, 124:6214 156236 (2020) - equation: N2H3 + NH <=> tHNNH + NH2 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: tHNNH (+M) <=> cHNNH (+M) duplicate: true type: falloff low-P-rate-constant: {A: 3.0e+28, b: -3.56, Ea: 5.61e+04} high-P-rate-constant: {A: 4.9e+09, b: 1.18, Ea: 4.77e+04} Troe: {A: 0.35, T3: 650.0, T1: 1.06e+04} - equation: tHNNH (+M) <=> cHNNH (+M) duplicate: true type: falloff low-P-rate-constant: {A: 2.3e+29, b: -4.0, Ea: 6.01e+04} high-P-rate-constant: {A: 1.5e+14, b: 0.0, Ea: 5.5e+04} Troe: {A: 0.35, T3: 650.0, T1: 1.06e+04} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: tHNNH (+M) <=> NNH + H (+M) type: falloff low-P-rate-constant: {A: 8.7e+39, b: -6.91, Ea: 7.04e+04} high-P-rate-constant: {A: 6.3e+16, b: 0.0, Ea: 6.398e+04} Troe: {A: 0.44, T3: 520.0, T1: 6150.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: tHNNH + H <=> NNH + H2 rate-constant: {A: 9.6e+07, b: 1.8, Ea: 900.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: tHNNH + O <=> NNH + OH rate-constant: {A: 3.3e+08, b: 1.5, Ea: 497.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: tHNNH + O <=> NH2 + NO rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: JAM est - equation: tHNNH + OH <=> NNH + H2O rate-constant: {A: 59.0, b: 3.4, Ea: 1360.0} note: Linder DP Duan X Page M JCP 104:6298 (1996) - equation: tHNNH + NH2 <=> NNH + NH3 rate-constant: {A: 2.7e+05, b: 2.226, Ea: -1034.0} note: P. Dievart and L. Catoire. J. Phys. Chem. A, 124:6214-6236 (2020) - equation: tHNNH + NH <=> NNH + NH2 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: cHNNH (+M) <=> NNH + H (+M) type: falloff low-P-rate-constant: {A: 9.6e+35, b: -5.44, Ea: 6.39e+04} high-P-rate-constant: {A: 5.7e+16, b: 0.0, Ea: 5.87e+04} Troe: {A: 0.44, T3: 520.0, T1: 6150.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: cHNNH + H <=> NNH + H2 rate-constant: {A: 2.8e+08, b: 1.72, Ea: 470.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: cHNNH + H <=> tHNNH + H rate-constant: {A: 7.8e+08, b: 1.58, Ea: 2180.0} note: |- P. Marshall, G.R. Rawlins, P. Glarborg. New reactions of diazene and related species for modeling combustion of amine fuels, Mol. Phys. 119 (2021) - equation: H2NN <=> NNH + H rate-constant: {A: 3.4e+26, b: -4.83, Ea: 4.6228e+04} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN <=> N2 + H2 rate-constant: {A: 2.5e+14, b: 0.0, Ea: 5.2785e+04} note: D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A (2003), 107, 2865-2874 - equation: H2NN <=> tHNNH rate-constant: {A: 1.3e+14, b: 0.0, Ea: 4.6931e+04} note: D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A (2003), 107, 2865-2874 - equation: H2NN + H <=> NNH + H2 rate-constant: {A: 4.8e+08, b: 1.5, Ea: -894.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + H <=> tHNNH + H rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + O <=> NNH + OH rate-constant: {A: 3.3e+08, b: 1.5, Ea: -894.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + O <=> NH2 + NO rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + OH <=> NNH + H2O rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + OH => NH2 + NO + H rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + HO2 => NH2 + NO + OH rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + HO2 <=> NNH + H2O2 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + O2 <=> NH2 + NO2 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 5961.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: H2NN + NH2 <=> NNH + NH3 rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1152.0} note: |- Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer (2000) - equation: HOCO + NO <=> CO2 + HNO rate-constant: {A: 5.0e+09, b: 1.0, Ea: 0.0} note: |- JT Petty JA Harrison CB Moore, Reactions of transhydroxycarbonyl radical studied by infrared spectroscopy, J Phys Chem. 97 (1993) 1119411198 T-dependence est to be similar to HOCO+O2 - equation: HOCO + NH2 <=> CO2 + NH3 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: est - equation: H2NCO (+M) <=> CO + NH2 (+M) type: falloff low-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.17e+04} high-P-rate-constant: {A: 5.9e+12, b: 0.0, Ea: 2.5e+04} note: R.A. Back, T. Yokota, Int. J. Chem. Kinet. 5 (1973) 3746 (573 K) - equation: H2NCO + H <=> HNCO + H2 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279 - equation: H2NCO + O <=> HNCO + OH rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279 - equation: H2NCO + OH <=> HNCO + H2O rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279 - equation: HNCO + M <=> CO + NH + M type: three-body rate-constant: {A: 1.1e+16, b: 0.0, Ea: 8.6e+04} efficiencies: {N2: 1.5} note: Mertens JD Chang AY Hanson RK Bowman CT IJCK 21:1049 (1989) - equation: HNCO + H <=> NH2 + CO rate-constant: {A: 3.6e+04, b: 2.49, Ea: 2345.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: HNCO + H <=> NCO + H2 rate-constant: {A: 9.0e+07, b: 1.66, Ea: 1.39e+04} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) - equation: HNCO + O <=> NCO + OH rate-constant: {A: 2.2e+06, b: 2.11, Ea: 1.143e+04} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) Tsang W JPCRD 21:753-791 (1992) - equation: HNCO + O <=> NH + CO2 rate-constant: {A: 9.6e+07, b: 1.41, Ea: 8520.0} note: |- Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 (2005) Tsang W JPCRD 21:753-791 (1992) - equation: HNCO + O <=> HNO + CO rate-constant: {A: 1.5e+08, b: 1.57, Ea: 4.4012e+04} note: He Y Lin MC Wu CK Melius CF PCI 24:711 (1992) - equation: HNCO + OH <=> NCO + H2O rate-constant: {A: 3.5e+07, b: 1.5, Ea: 3600.0} note: |- Wooldridge ST Hanson RK Bowman CT IJCK 28:361-372 (1995) D Sengupta MT Nguyen J. Chem. Phys. 106 (1997) 9703-9707: NH2+CO2 channel negligible - equation: HNCO + HO2 <=> NCO + H2O2 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2.2e+04} note: JAM est - equation: HNCO + O2 <=> HNO + CO2 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.89e+04} note: |- P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: HNCO + H2O <=> NH3 + CO2 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.85e+04} note: |- X.-G. Wei, X.-M. Sun, X.-P. Wu, S. Geng, Y. Ren, N.-B. Wong, and W.-K. Li. J Mol Model 17:2069 2082 (2011) X. Cheng, Y. Zhao, W. Zhu, and Y. Liu. J Mol Model, 19:5037 5043 (2013) P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68 - equation: HNCO + NH <=> NH2 + NCO rate-constant: {A: 3.0e+13, b: 0.0, Ea: 2.37e+04} note: JAM est