! ! A. Stagni, S. Arunthanayothin, M. Dehue, O. Herbinet, ! F. Battin-Leclerc, P. Brequigny, C. Mounaim-Rousselle, T. Faravelli ! ! "Low- and intermediate-temperature ammonia/hydrogen oxidation in a flow reactor: ! experiments and a wide-range kinetic modeling" ! Chemical Engineering Journal (submitted) (2023). ! ! Kinetic mechanism of Ammonia/hydrogen pyrolysis and oxidation ! ! Submitted to Chemical Engineering Journal (February 2023) ! ! CHEMKIN format ! !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\START_SPECIES_LIST !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ELEMENTS C H N O AR HE END !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SPECIES !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ AR N2 HE H2 H O2 O H2O OH H2O2 HO2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ! !\SPECIES_MODULE: \NOx_C1C3_HT ! NO N2O NO2 HNO HNO2 HONO HONO2 N2H2 H2NN NH2OH HNOH NH3 N2H4 N NO3 NH NNH NH2 H2NO N2H3 ! !\END_SPECIES_MODULE: \NOx_C1C3_HT ! END !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_LIST !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ! !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ H2+M<=>H+H+M +4.5770000E+019 -1.4000000E+000 +1.0440000E+005 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / HE / 0.830 / !3RD BODY COLLIDER EFFICIENCIES H2+O<=>H+OH +5.0800000E+004 +2.6700000E+000 +6.2920000E+003 !\AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !\COMMENT: H2+OH<=>H+H2O +4.3800000E+013 +0.0000000E+000 +6.9900000E+003 !\AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT O+O+M<=>O2+M +6.1650000E+015 -5.0000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / AR / 0.830 / HE / 0.830 / !3RD BODY COLLIDER EFFICIENCIES O2+H<=>O+OH +1.1400000E+014 +0.0000000E+000 +1.5286000E+004 !\AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309–316 !\COMMENT: 2 PARAMETER FIT ! ER_1706 +10% (1.04 --> 1.14)) H+OH+M<=>H2O+M +3.5000000E+022 -2.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: LI IJCK 36: 566–575, 2004 !\COMMENT:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA H2 / 0.730 / H2O / 3.650 / AR / 0.380 / !3RD BODY COLLIDER EFFICIENCIES O+H2O<=>OH+OH +6.7000000E+007 +1.7040000E+000 +1.4986800E+004 !\AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !\COMMENT: O+H+M<=>OH+M +4.7140000E+018 -1.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2 / 2.500 / H2O / 12.000 / AR / 0.750 / HE / 0.750 / !3RD BODY COLLIDER EFFICIENCIES H2O2(+M)<=>OH+OH(+M) +2.0000000E+012 +9.0000000E-001 +4.8749000E+004 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, LOW / +2.4900000E+024 -2.3000000E+000 +4.8749000E+004 / !LOW-PRESSURE-LIMIT TROE / +4.3000000E-001 +1.0000000E-030 +1.0000000E+030 / !TROE PARAMETERS H2O / 7.650 / N2 / 1.500 / O2 / 1.200 / HE / 0.650 / H2O2 / 7.700 / H2 / 3.700 / !3RD BODY COLLIDER EFFICIENCIES H2O2+H<=>H2O+OH +2.4100000E+013 +0.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2O2+H<=>H2+HO2 +2.1500000E+010 +1.0000000E+000 +6.0000000E+003 !\AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !\COMMENT: H2O2+O<=>OH+HO2 +9.5500000E+006 +2.0000000E+000 +3.9700000E+003 !\AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: H2O2+OH<=>H2O+HO2 +1.7400000E+012 +0.0000000E+000 +3.1800000E+002 !\AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !\COMMENT: DUP H2O2+OH<=>H2O+HO2 +7.5900000E+013 +0.0000000E+000 +7.2690000E+003 !\AUTHOR: !\REF: !\COMMENT: DUP HO2+H<=>OH+OH +7.0790000E+013 +0.0000000E+000 +2.9500000E+002 !\AUTHOR: KPS !\REF: ?? !\COMMENT: WARNING HO2+H<=>H2+O2 +1.1402000E+010 +1.0827000E+000 +5.5378000E+002 !\AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !\COMMENT: HO2+O<=>OH+O2 +3.2500000E+013 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) OH+HO2<=>H2O+O2 +7.0000000E+012 +0.0000000E+000 -1.0929600E+003 !\AUTHOR: ?? !\REF: hong pci 2013 1015C !\COMMENT: WARNING DUP OH+HO2<=>H2O+O2 +4.5000000E+014 +0.0000000E+000 +1.0929600E+004 !\AUTHOR: !\REF: !\COMMENT: DUP HO2+HO2<=>H2O2+O2 +1.0000000E+014 +0.0000000E+000 +1.1040883E+004 !\AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !\COMMENT: WARNING DUP HO2+HO2<=>H2O2+O2 +1.9000000E+011 +0.0000000E+000 -1.4089248E+003 !\AUTHOR: !\REF: !\COMMENT: DUP H+O2(+M)<=>HO2(+M) +4.6500000E+012 +4.4000000E-001 +0.0000000E+000 !\AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, LOW / +1.7370000E+019 -1.2300000E+000 +0.0000000E+000 / !LOW-PRESSURE-LIMIT TROE / +6.7000000E-001 +1.0000000E-030 +1.0000000E+030 +1.0000000E+030 / !TROE PARAMETERS H2 / 1.300 / HE / 0.640 / H2O / 10.000 / AR / 0.500 / !3RD BODY COLLIDER EFFICIENCIES O+OH+M=HO2+M +1.0000000E+016 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: ?? !\REF: ?? !COMMENT: From POLIMI 1700 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ! !\KINETICS_MODULE: \NOx_H2_HT ! NH3=NH2+H .3497E+31 -5.224 111163.3 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020) !\COMMENT: T = 800-2500 K fitted PLOG / 0.1 .7230E+30 -5.316 110862.4 / PLOG / 1 .3497E+31 -5.224 111163.3 / PLOG / 10 .1975E+32 -5.155 111887.8 / PLOG / 100 .2689E+32 -4.920 112778.7 / NH3+H=H2+NH2 .1963E+05 2.854 8520.2 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020) !\COMMENT: T = 300-2500 K NH3+OH=H2O+NH2 .1559E+06 2.372 118.9 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020) !\COMMENT: T = 300-2500 K NH3+O=NH2+OH .4430E+03 3.180 6739.9 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020) !\COMMENT: T = 300-2500 K NH3+HO2=NH2+H2O2 .1173E+01 3.839 17260.0 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020) !\COMMENT: T = 300-2500 K NH3+O2=NH2+HO2 .1415E+11 1.285 55224.0 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. 5 (4), 696-711 (2020). !\COMMENT: T = 300-2500 K NH2+O=HNO+H .1500E+16 -.547 836.7 !\AUTHOR: AS !\REF: Sumathi, R., et al. J Phys Chem A, 102(18), 3175-3183. (1998) !\COMMENT: Fit from chart DUPLICATE NH2+O=HNO+H .7730E+14 -.277 646.4 !\AUTHOR: AS !\REF: Sumathi, R., et al. J Phys Chem A, 102(18), 3175-3183. (1998) !\COMMENT: Fit from chart DUPLICATE NH2+O=NH+OH .7000E+13 0.000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: DUPLICATE NH2+O=NH+OH .3300E+09 1.500 5076.8 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: DUPLICATE NH2+H=NH+H2 .1090E+06 2.590 1812.3 !\AUTHOR: AS !\REF: Li, Y. and Sarathy, S.M., Int. J. Hydrogen Energy 45 23624-23637 (2020) !\COMMENT: NH2+OH=NH+H2O .4040E+05 2.520 -616.0 !\AUTHOR: AS !\REF: Li, Y. and Sarathy, S.M., Int. J. Hydrogen Energy 45 23624-23637 (2020) !\COMMENT: NH2+O2=HNO+OH .2900E-01 3.764 18185.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NH2+O2=H2NO+O .2600E+12 0.487 29050.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NH2+HO2=OH+H2NO .1566E+14 .000 .0 !\AUTHOR: AS !\REF: Baulch, D. L., Bowman, C. T., et al. J Phys Chem Ref Data, 34(3), 757-1397 (2005). !\COMMENT: NH2+NH=N2H2+H .1500E+16 -0.500 0.0 !\AUTHOR: AS !\REF: Davidson, D.F. et al. Int. J. Chem. Kinet. 22 513-535 (1990) !\COMMENT: NH2+NH=NH3+N .9600E+04 2.460 107.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: NH+NH=NH2+N .5700E+00 3.880 342.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: NH+NH=>N2+H2 .6260E+13 -.036 -160.9 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: High-Pressure rate, dissociation of N2H2 (10%) NH+NH=>N2+H+H .5634E+14 -.036 -160.9 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: High-Pressure rate, dissociation of N2H2 (90%) NH2+NH2=NH3+NH .5640E+01 3.530 550.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: NH2+NH2=N2H2+H2 .1700E+09 1.620 11783.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: NH2+NH2=H2NN+H2 .7200E+05 1.880 8802.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: NH2+NH2(+M)=N2H4(+M) .5600E+15 -0.414 66.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). !\COMMENT: 3rd body effs. from Glarborg et al., J. Phys. Chem. A 125 (2021) LOW /1.6E34 -5.49 1987/ ! TROE /0.31 1E-30 1E30 1E30/ ! AR / 0.59 / N2 / 1 / O2 / 0.69 / NH3 / 4.87 / NH2OH(+M)=NH2+OH(+M) .1400E+21 -1.310 64080.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). LOW /5.4E37 -5.96 66783/ TROE /0.31 1E-30 1E30 1E30/ NH2OH+H=HNOH+H2 .4800E+09 1.500 6249.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NH2OH+H=H2NO+H2 .2400E+09 1.500 5067.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NH2OH+O=HNOH+OH .3300E+09 1.500 3865.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NH2OH+O=H2NO+OH .1700E+09 1.500 3010.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NH2OH+OH=HNOH+H2O .1500E+05 2.610 -3537.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+OH=H2NO+H2O .1500E+06 2.280 -1296.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+NH2=HNOH+NH3 .1100E+00 4.000 -97.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+NH2=H2NO+NH3 .9500E+01 3.420 -1013.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+NH=HNOH+NH2 .2900E-02 4.400 1564.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+NH=H2NO+NH2 .1500E-02 4.600 2424.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH2OH+HO2=HNOH+H2O2 .2900E+05 2.690 9557.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NH2OH+HO2=H2NO+H2O2 .1400E+05 2.690 6418.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+M=HNO+H+M .2000E+25 -2.840 58934.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+O2=HNO+HO2 .3000E+13 0.000 25000.0 !\AUTHOR: AS !\REF: Skreiberg, O., Kilpinen, P., & Glarborg, P. (2004). Combustion and Flame, 136(4), 501-518. !\COMMENT: HNOH+H=NH2+OH .4000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+H=HNO+H2 .4800E+09 1.500 378.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+O=HNO+OH .7000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: DUPLICATE HNOH+O=HNO+OH .3300E+09 1.500 -358.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: DUPLICATE HNOH+OH=HNO+H2O .2400E+07 2.000 -1192.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+HO2=HNO+H2O2 .2900E+05 2.690 -1600.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+HO2=NH2OH+O2 .2900E+05 2.690 -1600.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+NH2=NH3+HNO .1800E+07 1.940 -1152.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+NH2=N2H3+OH .6700E+07 1.820 715.3 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+NH2=H2NN+H2O .4600E+20 -1.940 1927.4 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNOH+NO2=HONO+HNO .6000E+12 .000 2000.0 !\AUTHOR: AS !\REF: Skreiberg, O., Kilpinen, P., & Glarborg, P. (2004). Combustion and Flame, 136(4), 501-518. !\COMMENT: NH2+NO2=H2NO+NO .8600E+12 0.110 -1186.0 !\AUTHOR: AS !\REF: Glarborg, P. et al. Progr Energy Combust Sci, 67, 31-68. (2018) !\COMMENT: NH2+NO2=N2O+H2O .2200E+12 0.110 -1186.0 !\AUTHOR: AS !\REF: Glarborg, P. et al. Progr Energy Combust Sci, 67, 31-68. (2018) !\COMMENT: NH2+NO=N2+H2O .2600E+20 -2.369 870.0 !\AUTHOR: AS !\REF: Song, S., et al. Int Jour Chem Kinet, 33(11), 715-721. (2001) !\COMMENT: NH2+NO=NNH+OH .4300E+11 .294 -866.0 !\AUTHOR: AS !\REF: Song, S., et al. Int Jour Chem Kinet, 33(11), 715-721. (2001) !\COMMENT: NH+H=N+H2 .3010E+14 .000 .0 !\AUTHOR: AS !\REF: Baulch, D. L., Bowman, C. T., et al. J Phys Chem Ref Data, 34(3), 757-1397 (2005). !\COMMENT: NH+O=NO+H .3000E+14 .000 .0 !\AUTHOR: AS !\REF: Cohen, N.; Westberg, K.R. J. Phys. Chem. Ref. Data 20 1211 - 1311 (1991) !\COMMENT: NH+OH=HNO+H .3200E+15 -.376 -46.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH+OH=N+H2O .1600E+08 1.733 -576.0 !\AUTHOR: AS !\REF: SJ Klippenstein et al J Phys Chem A 113 10241-10259 (2009). NH+O2=HNO+O .4050E+12 .090 10670.0 !\AUTHOR: AS !\REF: Talipov, M.R. et al. J. Phys. Chem. A 113 6468 - 6476 (2009) !\COMMENT: NH+O2=NO+OH .2010E+16 -1.380 5670.0 !\AUTHOR: AS !\REF: Talipov, M.R. et al. J. Phys. Chem. A 113 6468 - 6476 (2009) !\COMMENT: NH+N=N2+H .6410E+12 .510 20.0 !\AUTHOR: AS !\REF: Caridade, P.JSB.; Rodrigues, S.PJ.; Sousa, F.; Varandas, A.JC. J. Phys. Chem. A 109 (2005) !\COMMENT: NH+NO=N2O+H .2700E+16 -0.780 20.0 !\AUTHOR: AS !\REF: Baulch, D. L., Bowman, C. T., et al. J Phys Chem Ref Data, 34(3), 757-1397 (2005). !\COMMENT: NH+NO=N2+OH .6800E+15 -0.780 20.0 !\AUTHOR: AS !\REF: Baulch, D. L., Bowman, C. T., et al. J Phys Chem Ref Data, 34(3), 757-1397 (2005). !\COMMENT: NH+NO2=N2O+OH .4100E+13 0.000 .0 !\AUTHOR: AS !\REF: Harrison JA Whyte AR Phillips LF CPL 129:346 1986 !\COMMENT: NH+NO2=HNO+NO .5900E+13 0.000 .0 !\AUTHOR: AS !\REF: Harrison JA Whyte AR Phillips LF CPL 129:346 1986 !\COMMENT: ! ! Thermal NOx ! N+OH=NO+H .2830E+14 .000 .0 !\AUTHOR: AS !\REF: Baulch, DL et al. J. Phys. Chem. Ref. Data 23 847-1033 (1994) !\COMMENT: N+O2=NO+O .9027E+10 1.000 6500.0 !\AUTHOR: AS !\REF: Baulch, DL et al. J. Phys. Chem. Ref. Data 23 847-1033 (1994) !\COMMENT: N+NO=O+N2 .9400E+13 .140 .0 !\AUTHOR: AS !\REF: Abian, M., et al. Int J Chem Kinet, 47(8), 518-532. (2015) !\COMMENT: ! ! N2Hx ! N2H4=H2NN+H2 .5300E+40 -8.35 69306.6 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / +1.0000000E-001 .4000E+45 -9.85 71353.2 / PLOG / +1.0000000E+000 .5300E+40 -8.35 69306.6 / PLOG / +1.0000000E+001 .2500E+40 -8.19 69664.2 / N2H4+H=N2H3+H2 .9600E+09 1.50 4838.3 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H4+O=N2H3+OH .6700E+09 1.50 2851.3 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H4+O=N2H2+H2O .8490E+14 .000 1200.0 !\AUTHOR: AS !\REF: Gehring, M.; Hoyermann, K.; Wagner, H.G.; Wolfrum, J. Ber. Bunsenges. Phys. Chem. 73 (1969) !\COMMENT: T = 243-463 K N2H4+OH=N2H3+H2O .1300E+14 .000 -318.0 !\AUTHOR: AS !\REF: Vaghjiani, GL Int. J. Chem. Kinet. 33(6), 354-362 (2001) !\COMMENT: T = 232–637 K N2H4+NH2=N2H3+NH3 .3700E+07 1.940 1630.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H4+NO=N2H3+HNO .6000E+02 3.160 30845.0 !\AUTHOR: AS !\REF: Raghunath, P., Lin, Y. H., & Lin, M. C. Comput Theor Chem, 1046, 73-80 (2014). !\COMMENT: N2H4+NO2=N2H3+HONO .8200E+02 3.130 8860.0 !\AUTHOR: AS !\REF: Raghunath, P., Lin, Y. H., & Lin, M. C. Comput Theor Chem, 1046, 73-80 (2014). !\COMMENT: N2H4+NO2=N2H3+HNO2 .2400E-01 4.140 7946.0 !\AUTHOR: AS !\REF: Raghunath, P., Lin, Y. H., & Lin, M. C. Comput Theor Chem, 1046, 73-80 (2014). !\COMMENT: N2H3=N2H2+H .3600E+48 -10.380 68973.8 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / +1.0000000E-001 .2300E+44 -9.550 64435.8 / PLOG / +1.0000000E+000 .3600E+48 -10.380 68973.8 / PLOG / +1.0000000E+001 .1800E+46 -9.390 70105.8 / N2H3+H=N2H2+H2 .2400E+09 1.500 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+O=NH2+HNO .3000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+O=N2H2+OH .1700E+09 1.500 -645.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+OH=N2H2+H2O .1200E+07 2.000 -1191.6 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+OH=H2NN+H2O .3000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+NH2=N2H2+NH3 .9200E+06 1.940 -1152.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+NH2=H2NN+NH3 .3000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+HO2=N2H2+H2O2 .1400E+05 2.690 -1599.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H3+HO2=N2H4+O2 .9200E+06 1.940 2126.1 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H2=NNH+H .1800E+41 -8.410 73353.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2 as bath gas PLOG / +1.0000000E-001 .5600E+37 -7.750 70215.0 / PLOG / +1.0000000E+000 .1800E+41 -8.410 73353.0 / PLOG / +1.0000000E+001 .3100E+42 -8.420 76004.2 / DUPLICATE N2H2=NNH+H .2600E+41 -8.530 72886.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2 as bath gas PLOG / +1.0000000E-001 .1600E+38 -7.940 70721.5 / PLOG / +1.0000000E+000 .2600E+41 -8.530 72886.2 / PLOG / +1.0000000E+001 .1300E+45 -9.220 77036.9 / DUPLICATE N2H2+H=NNH+H2 .4820E+09 1.760 739.2 !\AUTHOR: AS !\REF: Li, Y. and Sarathy, S.M., Int. J. Hydrogen Energy 45 23624-23637 (2020) !\COMMENT: N2H2+O=NNH+OH .1110E+09 1.620 804.8 !\AUTHOR: AS !\REF: Li, Y. and Sarathy, S.M., Int. J. Hydrogen Energy 45 23624-23637 (2020) !\COMMENT: N2H2+OH=NNH+H2O .5923E+02 3.400 -1363.7 !\AUTHOR: AS !\REF: Linder, D.P.; Duan, X.; Page, M. J. Chem. Phys. 104 6298 - 6306 (1996) !\COMMENT: N2H2+NO=N2O+NH2 .4000E+13 .000 11916.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H2+NH=NNH+NH2 .2400E+07 2.000 -1191.6 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: N2H2+NH2=NNH+NH3 .8800E-01 4.050 -1610.0 ! \AUTHOR: AS !\REF: Linder, D.P.; Duan, X.; Page, M. J. Chem. Phys. 104 6298 - 6306 (1996) !\COMMENT: N2H2=H2NN .2000E+42 -9.380 68452.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / +1.0000000E-001 .9200E+39 -9.010 67726.9 / PLOG / +1.0000000E+000 .2000E+42 -9.380 68452.2 / PLOG / +1.0000000E+001 .1300E+46 -10.130 70757.1 / H2NN=NNH+H .9600E+36 -7.570 54841.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / +1.0000000E-001 .5900E+33 -6.990 51791.2 / PLOG / +1.0000000E+000 .9600E+36 -7.570 54841.2 / PLOG / +1.0000000E+001 .5000E+37 -7.430 57295.1 / DUPLICATE H2NN=NNH+H .3200E+32 -6.220 52317.7 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / +1.0000000E-001 .7200E+29 -7.770 50757.9 / PLOG / +1.0000000E+000 .3200E+32 -6.220 52317.7 / PLOG / +1.0000000E+001 .5100E+34 -6.520 54215.3 / DUPLICATE ! ! H2NN ! H2NN+O2=NH2+NO2 .1500E+13 .000 5961.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+H=N2H2+H .1800E+11 .970 4470.8 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+H=NNH+H2 .4800E+09 1.500 -894.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+O=NH2+NO .3200E+10 1.030 2702.3 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+O=OH+NNH .3300E+09 1.500 -894.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+OH=NNH+H2O .2400E+07 2.000 -1192.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+NH2=NH3+NNH .1800E+07 1.940 -1152.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NN+HO2=NNH+H2O2 .2900E+05 2.690 -1599.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NNH=N2+H .1000E+10 .000 .0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NNH+H=N2+H2 .2400E+09 1.500 -893.7 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NNH+O=N2O+H .1900E+15 -0.274 -22.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NNH+O=NH+NO .5200E+12 .388 -409.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NNH+O=N2+OH .1200E+14 .145 -217.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NNH+OH=N2+H2O .5000E+14 .000 .0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: Ref 92 NNH+O2=N2+HO2 .5600E+15 -0.385 -13.0 !\AUTHOR: AS !\REF: SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !\COMMENT: NNH+NH2=N2+NH3 .9200E+06 1.940 -1151.9 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NNH+HO2=N2+H2O2 .1400E+05 2.690 -1599.5 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: NNH+NO=N2+HNO .5000E+14 .000 .0 !\AUTHOR: AS !\REF: Skreiberg, O., Kilpinen, P., & Glarborg, P. (2004). Combustion and Flame, 136(4), 501-518. !\COMMENT: NO+HO2=NO2+OH .2110E+13 .000 -480.0 !\AUTHOR: AS !\REF: Howard, C.J. J. Am. Chem. Soc. 102 (1980) !\COMMENT: NO+O(+M)=NO2(+M) .1300E+16 -0.750 .0 !\AUTHOR: AS !\REF: Allen MT Yetter RA Dryer FL Combust Flame 109 449 (1997) !\COMMENT: LOW / .472E25 -2.87 1550./ ! N2 TROE /0.750 1E03 1E05 1E30/ N2/ 1.70/O2/ 1.50/H2O/ 10.00/ OH+NO=HONO .3090E+24 -4.170 1621.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .5020E+22 -4.240 898.9 / PLOG / 0.100 .5310E+23 -4.240 1184.0 / PLOG / 0.316 .1380E+24 -4.220 1376.0 / PLOG / 1.000 .3090E+24 -4.170 1621.0 / PLOG / 3.160 .5450E+24 -4.090 1911.0 / PLOG / 10.00 .6350E+24 -3.970 2222.0 / PLOG / 31.60 .3680E+24 -3.750 2501.0 / PLOG / 100.0 .7290E+23 -3.410 2660.0 / HNO=H+NO .18259e+21 -3.008 47880.0 !\AUTHOR: AS !\REF: Stagni, A. et al. React. Chem. Eng. (2020). !\COMMENT: T = 500-2500 K fitted PLOG / 0.100 .20121e+20 -3.021 47792.0 / PLOG / 1.000 .18259e+21 -3.008 47880.0 / PLOG / 10.00 .12762e+22 -2.959 48100.0 / PLOG / 100.0 .56445e+22 -2.855 48459.0 / PLOG / 1000. .97111e+22 -2.642 48940.0 / HNO+H=NO+H2 .9680E+12 .620 360.0 !\AUTHOR: AS !\REF: Nguyen, H.MT. et al. Chem. Phys. Lett. 388 94-99 (2004) !\COMMENT: CVT method HNO+O=NO+OH .2290E+14 .000 .0 !\AUTHOR: AS !\REF: Inomata, S.; Washida, N. J. Phys. Chem. A 103 5023 - 5031 (1999) !\COMMENT: HNO+OH=H+HONO .1480E+04 2.720 4554.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .1060E+04 2.760 4439.0 / PLOG / 0.100 .1090E+04 2.750 4450.0 / PLOG / 0.316 .1180E+04 2.740 4476.0 / PLOG / 1.000 .1480E+04 2.720 4554.0 / PLOG / 3.160 .2710E+04 2.640 4768.0 / PLOG / 10.00 .9670E+04 2.490 5253.0 / PLOG / 31.60 .5310E+05 2.290 6063.0 / PLOG / 100.0 .1030E+06 2.240 6951.0 / HNO+OH=NO+H2O .6300E+11 .390 3782.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .5820E+11 .400 3762.0 / PLOG / 0.100 .5850E+11 .400 3763.0 / PLOG / 0.316 .5920E+11 .400 3764.0 / PLOG / 1.000 .6300E+11 .390 3782.0 / PLOG / 3.160 .9530E+11 .340 3931.0 / PLOG / 10.00 .2600E+12 .230 4413.0 / PLOG / 31.60 .3830E+12 .200 5099.0 / PLOG / 100.0 .4180E+11 .510 5532.0 / HNO+O2=NO+HO2 .2000E+14 .000 14896.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: HNO+NH2=NO+NH3 .3670E+08 1.63 -1250.0 !\AUTHOR: AS !\REF: Mebel, A.M. et al. J. Phys. Chem. 100 7517 - 7525 (1996) !\COMMENT: HNO+NO=N2O+OH .8510E+13 .000 29610.0 !\AUTHOR: AS !\REF: Diau, E.W.; Halbgewachs, M.J.; Smith, A.R.; Lin, M.C. Int. J. Chem. Kinet. 27 867-881 (1995) !\COMMENT: HNO+NO2=HONO+NO .4420E+05 2.640 4041.6 !\AUTHOR: AS !\REF: Mebel, A.M.; Lin, M.C.; Morokuma, K. Int. J. Chem. Kinet. 30 729-736 (1998) !\COMMENT: HNO+NO2=HNO2+NO .6030E+12 .000 1990.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: HNO+HNO=N2O+H2O .8430E+09 .000 3100.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: HNO+HO2=HNO2+OH .2000E+04 2.360 8980.0 !\AUTHOR: AS !\REF: Mousavipour, S. H., & Asemani, S. S. J Phys Chem A, 119(22), 5553-5565 (2015). !\COMMENT: H+HONO=H2+NO2 .1890E+04 2.830 1422.7 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: H+HNO2=H2+NO2 .2330E+05 2.770 -2021.9 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: H+HONO=NO+H2O .4300E+10 .980 4070.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .3910E+10 .990 4049.0 / PLOG / 0.100 .3930E+10 .990 4049.0 / PLOG / 0.316 .3970E+10 .990 4051.0 / PLOG / 1.000 .4300E+10 .980 4070.0 / PLOG / 3.160 .7040E+10 .920 4225.0 / PLOG / 10.00 .2600E+11 .760 4736.0 / PLOG / 31.60 .7910E+11 .640 5519.0 / PLOG / 100.0 .2790E+11 .800 6146.0 / HONO+O=NO2+OH .1210E+14 .000 5960.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: HONO+OH=NO2+H2O .1700E+13 .000 -520.0 !\AUTHOR: AS !\REF: Burkholder JB Mellouki A Talukdar R Ravishankara AR IJCK 24:711 1992 !\COMMENT: HONO+NH=NH2+NO2 .1000E+14 .000 .0 !\AUTHOR: AS !\REF: Park, J., & Lin, M. C. (1997). The Journal of Physical Chemistry A, 101(14), 2643-2647 !\COMMENT: HONO+NH2=NH3+NO2 .3170E+03 2.830 -3570.0 !\AUTHOR: AS !\REF: S. Xu, M.C. Lin, Int J Chem Kinet 41: 667-677, 2009 !\COMMENT: HONO+HONO=>NO+NO2+H2O .3490E+00 3.640 12138.6 !\AUTHOR: AS !\REF: Mebel, A.M.; Lin, M.C.; Melius, C.F. J. Phys. Chem. A 102 1803-1807 (1998) !\COMMENT: H2NO=HNOH .1300E+28 -4.990 43982.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: PLOG / 0.1 .8200E+26 -4.940 43793.5 / PLOG / 1.0 .1300E+28 -4.990 43982.2 / PLOG / 10.0 .2600E+29 -5.060 44767.1 / H2NO+M=HNO+H+M .2800E+25 -2.830 64974.9 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2O / 10.0 / H2NO+H=HNO+H2 .4800E+09 1.500 1559.8 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NO+H=NH2+OH .4000E+14 .000 .0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NO+O=HNO+OH .3300E+09 1.500 486.8 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NO+OH=HNO+H2O .2400E+07 2.000 1192.2 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NO+NO=HNO+HNO .2000E+05 2.000 13000.0 !\AUTHOR: AS !\REF: A El Bakali L Pillier P Desgroux B Lefort L Gasnot JF Pauwels I Da Costa Fuel 85 896-909 (2006) !\COMMENT: H2NO+NO2=HONO+HNO .6000E+12 .000 2000.0 !\AUTHOR: AS !\REF: Glarborg, P., Kristensen, P. G., et al. Energy & Fuels, 14(4), 828-838 (2000) !\COMMENT: H2NO+NH2=HNO+NH3 .1800E+07 1.940 -1152.0 !\AUTHOR: AS !\REF: Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000. !\COMMENT: H2NO+O2=HNO+HO2 .2300E+03 2.994 16500.0 !\AUTHOR: AS !\REF: Glarborg, P., Miller, J. A., Ruscic, B., & Klippenstein, S. J. (2018). Progr Energy Combust Sci, 67, 31-68 !\COMMENT: Glarborg Eact = 16500 cal/mol - Original Eact is 18900 H2NO+HO2=HNO+H2O2 .3360E+06 2.000 -1434.0 !\AUTHOR: AS !\REF: Estimated via rate rules from O2 abstraction on H2NO !\COMMENT: Polimi recalculated ! ! NO3 ! NO3+H=NO2+OH .6610E+14 .000 .0 !\AUTHOR: AS !\REF: He, Y.; Liu, X.; Lin, M.C.; Melius, C.F. Int. J. Chem. Kinet. 25 845 - 863 (1993) !\COMMENT: T = 623 - 773 K NO3+O=NO2+O2 .1024E+14 .000 .0 !\AUTHOR: AS !\REF: Atkinson, R.; Baulch, D.L.; et al. Atmos. Chem. Phys. 4 1461 - 1738 (2004) !\COMMENT: NO3+OH=NO2+HO2 .1400E+14 .000 .0 !\AUTHOR: AS !\REF: He, Y.; Liu, X.; Lin, M.C.; Melius, C.F. Int. J. Chem. Kinet. 25 845 - 863 (1993) !\COMMENT: T = 623 - 773 K NO3+HO2=>NO2+O2+OH .1510E+13 .000 .0 !\AUTHOR: AS !\REF: Becker, E.; Rahman, M.M.; Schindler, R.N. Ber. Bunsenges. Phys. Chem. 96 776 - 783 (1992) !\COMMENT: NO3+NO2=>NO+NO2+O2 .5730E+11 .000 2800.0 !\AUTHOR: AS !\REF: Cantrell, C.A.; Davidson, J.A.; McDaniel, A.H.; Shetter, R.E.; Calvert, J.G.; J. Chem. Phys. 88 (1988) !\COMMENT: T = 298 - 396 K NO3=NO+O2 .2500E+07 .000 12120.0 !\AUTHOR: AS !\REF: Johnston, H.S.; Cantrell, C.A.; Calvert, J.G. J. Geophys. Res. 91 (1986) !\COMMENT: T = 298 - 934 K NO3+NO3=>NO2+NO2+O2 .5120E+12 .000 4870.0 !\AUTHOR: AS !\REF: Johnston, H.S.; Cantrell, C.A.; Calvert, J.G. J. Geophys. Res. 91 (1986) !\COMMENT: T = 298 - 329 K ! ! NO2 ! H+NO2=OH+NO .8850E+14 0.000 .0 !\AUTHOR: AS !\REF: Su, M.-C. et al. J. Phys. Chem. A 106 8261-8270 (2002) !\COMMENT: NO2+O=NO+O2 .3920E+13 .000 -238.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: NO2+O(+M)=NO3(+M) .3500E+13 .240 .0 !\AUTHOR: AS !\REF: Hahn, J.; Luther, K.; Troe, J. Phys. Chem. Chem. Phys. 5098 - 5104 (2000) !\COMMENT: LOW /2.5E20 -1.50 0/ TROE /0.71 1E-30 1700 1E30/ NO2+HO2=HONO+O2 .1900E+01 3.320 3044.0 !\AUTHOR: AS !\REF: CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) !\COMMENT: NO2+HO2=HNO2+O2 .1900E+02 3.260 4983.0 !\AUTHOR: AS !\REF: CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) !\COMMENT: NO2+NO2=>NO+NO+O2 .1630E+13 .000 26030.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: NO2+NO2=NO3+NO .1000E+14 .000 25800.0 !\AUTHOR: AS !\REF: Rohrig, M.; Petersen, E.L.; Davidson, D.F.; Hanson, R.K. !\COMMENT: N2O(+M)=N2+O(+M) .9900E+11 .000 57901.0 !\AUTHOR: AS !\REF: Baulch, D. L., Bowman, C. T., et al. J Phys Chem Ref Data, 34(3), 757-1397 (2005). !\COMMENT: LOW/ .6020E+15 0.000 57444.0 / N2 /1.7 / O2 /1.4 / H2O /12. / N2O+H=N2+OH .2530E+11 .00 4550.0 !\AUTHOR: AS !\REF: Powell, O.A., et al. Combust Sci Technology, 182(3), 252-283. (2010) !\COMMENT: Modified Baulch rate DUPLICATE ! N2O+H=N2+OH .5000E+15 .00 18100.0 !\AUTHOR: AS !\REF: Powell, O.A., et al. Combust Sci Technology, 182(3), 252-283. (2010) !\COMMENT: Modified Baulch rate DUPLICATE ! N2O+O=NO+NO .6620E+14 .000 26630.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: N2O+O=N2+O2 .1020E+15 .000 28020.0 !\AUTHOR: AS !\REF: Tsang, W.; Herron, J.T. J. Phys. Chem. Ref. Data 20 609-663 (1991) !\COMMENT: N2O+OH=N2+HO2 .1000E-01 4.720 36560.0 !\AUTHOR: AS !\REF: Mebel, A.M.; Lin, M.C.; Morokuma, K.; Melius, C.F. Int. J. Chem. Kinet. 28 693-703 (1996) !\COMMENT: N2O+NO=N2+NO2 .5250E+06 2.230 46300.0 !\AUTHOR: AS !\REF: Mebel, A.M.; Lin, M.C.; Morokuma, K.; Melius, C.F. Int. J. Chem. Kinet. 28 693-703 (1996) !\COMMENT: HNO2+O=NO2+OH .1700E+09 1.500 2365.4 !\AUTHOR: AS !\REF: Dean, A. M., J. W. Bozzelli, and W. C. Gardiner. WC Gardiner, Jr., Ed (2000). !\COMMENT: HNO2+OH=NO2+H2O .1200E+07 2.000 -794.8 !\AUTHOR: AS !\REF: Dean, A. M., J. W. Bozzelli, and W. C. Gardiner. WC Gardiner, Jr., Ed (2000). !\COMMENT: HNO2=HONO .3260E+35 -7.970 45490.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .3260e+35 -7.970 45490.0 / PLOG / 0.100 .2770e+34 -7.580 45250.0 / PLOG / 0.316 .1930e+33 -7.180 44940.0 / PLOG / 1.000 .1560e+31 -6.470 44360.0 / PLOG / 3.160 .2170e+28 -5.490 43670.0 / PLOG / 10.00 .4680e+25 -4.520 43320.0 / PLOG / 31.60 .1140e+24 -3.810 43640.0 / PLOG / 100.0 .2030e+23 -3.350 44430.0 / HNO2+NH2=NH3+NO2 .2800E+11 .000 -5760.0 !\AUTHOR: AS !\REF: Thaxton, A.G.; Hsu, C.C.; Lin, M.C. Int. J. Chem. Kinet. 29 245-251 (1997) !\COMMENT: H+HNO2=NO+H2O .3380E+10 1.070 5565.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .3390E+10 1.070 5568.0 / PLOG / 0.100 .3390E+10 1.070 5567.0 / PLOG / 0.316 .3390E+10 1.070 5567.0 / PLOG / 1.000 .3380E+10 1.070 5565.0 / PLOG / 3.160 .3380E+10 1.070 5560.0 / PLOG / 10.00 .3400E+10 1.070 5546.0 / PLOG / 31.60 .4320E+10 1.040 5591.0 / PLOG / 100.0 .1270E+11 0.910 5968.0 / H+HNO2=HNO+OH .3650E+08 1.780 5570.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .3610E+08 1.780 5565.0 / PLOG / 0.100 .3610E+08 1.780 5566.0 / PLOG / 0.316 .3620E+08 1.780 5567.0 / PLOG / 1.000 .3650E+08 1.780 5570.0 / PLOG / 3.160 .3740E+08 1.770 5580.0 / PLOG / 10.00 .4140E+08 1.760 5617.0 / PLOG / 31.60 .6230E+08 1.710 5770.0 / PLOG / 100.0 .1810E+09 1.590 6233.0 / OH+NO=HNO2 .1430E+19 -3.030 3899.0 !\AUTHOR: AS !\REF: Chen, X., Fuller, M. E., & Goldsmith, C. F. React Chem Eng 4(2), 323-333 (2019). !\COMMENT: PLOG / 0.010 .3160E+19 -3.740 1405.0 / PLOG / 0.100 .3030E+19 -3.430 2618.0 / PLOG / 0.316 .2230E+19 -3.240 3248.0 / PLOG / 1.000 .1430E+19 -3.030 3899.0 / PLOG / 3.160 .6910E+18 -2.790 4535.0 / PLOG / 10.00 .2040E+18 -2.490 5125.0 / PLOG / 31.60 .3070E+17 -2.120 5648.0 / PLOG / 100.0 .1950E+16 -1.640 6099.0 / OH+NO2(+M)=HONO2(+M) .3000E+14 .000 .0 !\AUTHOR: AS !\REF: Troe, J. Int Journ Chem Kinet, 33(12), 878-889 (2001). !\COMMENT: LOW/ .2938E+26 -3.0 0 / TROE/ 0.4E+00 .1E-29 .1E+31 .1E+31/ HONO2+OH=NO3+H2O .9040E+10 .000 -1240.0 !\AUTHOR: AS !\REF: Fritz, B.; Lorenz, K.; et al. Phys. Chem. Behav. Atmos. Pollut. Proc. Eur. Symp. (1982) !\COMMENT: ! !\END_KINETICS_MODULE: \NOx_H2_HT ! END