!++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\START_SPECIES_LIST !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ELEMENTS C H N O S AR HE END !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SPECIES !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: DILUENTS !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: AR N2 HE !\END_SPECIES_MODULE: DILUENTS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \H2_O2 !\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, !\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran !\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" !\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. !\MODWARNINGS: !\MODSUBMECHS: \H2 \O2 \H2O \H2O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: H2 H !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \O2 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: O2 O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: H2O OH OHV !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: H2O2 HO2 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \C1 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \CO \CH4 \CH3OH \CH2O !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CO !\MODCOMMENTS: A. Keromnes, W.K. Metcalfe, K.A. Heufer, N. Donohoe, A.K. Das, C.J. Sung, J. Herzler, C. Naumann, P. Griebel, !\MODCOMMENTS: O. Mathieu, M.C. Krejci, E.L. Petersen, W.J. Pitz, H.J. Curran !\MODCOMMENTS: An Experimental and Detailed Chemical Kinetic Modelling Study of Hydrogen and Syngas Mixtures at Elevated Pressures" !\MODCOMMENTS: Combustion and Flame (2013) 160 995-1011. !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CO CO2 !\OXIDSPEC: HOCO !---------------------------------------------------------------------------------------------------------------------------------- ! C1--C2 Mechanism from: ! W.K. Metcalfe, S.M. Burke, S.S. Ahmed, H.J. Curran ! A hierarchical and comparative kinetic modeling study of C1-C2 hydrocarbon and oxygenated fuels ! Int. J. Chem. Kinet. (2013) 45(10) 638-675. !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \C1-C2 !---------------------------------------------------------------------------------------------------------------------------------- !\PYROSPEC: CH4 CH3 OCHO C2H6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\SPECIES_MODULE: \CHEMISTRIES OF NOX AND SOX !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: \CORE_TO_AROMATIC_LINKERS \ \ \ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ N NO NOV NO2 N2O NH3 HNO HON HONO H2NO NNH NH2 NH HNOH NO3 HONO2 HNO3 N2H2 N2H3 N2H4 H2NN NH2OH HNO2 N2O4 N2O3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_SPECIES_MODULE: \CHEMISTRIES OF NOX !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ END !\END_SPECIES_LIST !\END_SPECIES_LIST !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \H2_O2 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ 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 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ !\SITE: \UNDEF 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 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \O2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ 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 / CO / 1.900 / CO2 / 3.800 / HE / 0.830 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA !___________________________________________________________________________________________________________ O2+H<=>O+OH +1.0400000E+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 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \O2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ 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 / CH4 / 2.000 / C2H6 / 3.000 / AR / 0.380 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ 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: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ 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 / CO / 1.500 / CO2 / 2.000 / HE / 0.750 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !=========================================================================================================== !\SUBSPECIES: \OHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ H+O+M<=>OHV+M +1.5000000E+013 +0.0000000E+000 +5.9750000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: H2 / 1.000 / H2O / 6.500 / O2 / 0.400 / N2 / 0.400 / AR / 0.350 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \DEACTIVATION \A \N \EA !___________________________________________________________________________________________________________ OHV+H2O<=>OH+H2O +5.9300000E+012 +5.0000000E-001 -8.6000000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+H2<=>OH+H2 +2.9500000E+012 +5.0000000E-001 -4.4400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+N2<=>OH+N2 +1.0800000E+011 +5.0000000E-001 -1.2420000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+OH<=>OH+OH +6.0100000E+012 +5.0000000E-001 -7.6400000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+H<=>OH+H +1.3100000E+012 +5.0000000E-001 -1.6700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+AR<=>OH+AR +1.6900000E+012 +0.0000000E+000 +4.1350000E+003 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV<=>OH +1.4500000E+006 +0.0000000E+000 +0.0000000E+000 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+O2<=>OH+O2 +2.1000000E+012 +5.0000000E-001 -4.7800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CO2<=>OH+CO2 +2.7500000E+012 +5.0000000E-001 -9.6800000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CO<=>OH+CO +3.2300000E+012 +5.0000000E-001 -7.8700000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: OHV+CH4<=>OH+CH4 +3.3600000E+012 +5.0000000E-001 -6.3500000E+002 !\AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \OHV !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \H2O2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ !H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2 !LOW/ 1.865E+025 -2.300 48749.0/ !TROE/ 5.100E-001 1.000E-030 1.000E+030/ 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 / CO2 / 1.600 / N2 / 1.500 / O2 / 1.200 / HE / 0.650 / H2O2 / 7.700 / H2 / 3.700 / CO / 2.800 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ 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 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HO2+H<=>OH+OH +7.0790000E+013 +0.0000000E+000 +2.9500000E+002 !\AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !\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 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ 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 / CO / 1.900 / CO2 / 3.800 / HE / 0.640 / H2O / 10.000 / AR / 0.500 / CH4 / 2.000 / C2H6 / 3.000 / !3RD BODY COLLIDER EFFICIENCIES !H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !\COMMENT: WARNING: HAS BEEN REMOVED FROM LATEST VERSION OF KZ MECHANISM !LOW/ 6.810E+018 -1.200 0.0/ !TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ ! !H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !\COMMENT: WARNING: LPL OF ABOVE RATE CONSTANT OR THIS ONE HAS BEEN MULTIPLIED BY 1.5 !LOW/ 9.192E+018 -1.200 0.0/ !TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C1 !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: CO, CH2O, CH4, !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \CO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA !___________________________________________________________________________________________________________ CO+O(+M)<=>CO2(+M) +1.3620000E+010 +0.0000000E+000 +2.3840000E+003 !\AUTHOR: ?? !\REF: MEULLER 99 * 0.76 LOW / +1.1730000E+024 -2.7900000E+000 +4.1910000E+003 / !LOW-PRESSURE-LIMIT H2 / 2.000 / H2O / 12.000 / CO / 1.750 / CO2 / 3.600 / AR / 0.700 / HE / 0.700 / !3RD BODY COLLIDER EFFICIENCIES !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA !___________________________________________________________________________________________________________ CO+OH<=>CO2+H +7.0150000E+004 +2.0530000E+000 -3.5570000E+002 !\AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !\COMMENT: DUP CO+OH<=>CO2+H +5.7570000E+012 -6.6400000E-001 +3.3180000E+002 !\AUTHOR: !\REF: !\COMMENT: DUP !CO+OH<=>CO2+H 8.0E10 0.0 0.0 !Kllipenstein !DUP !CO+OH<=>CO2+H 8.8E05 1.77 954 !DUP !CO+OH<=>CO2+H 1.66E04 2.221 1380.508 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA !___________________________________________________________________________________________________________ CO+HO2<=>CO2+OH +1.5700000E+005 +2.1800000E+000 +1.7940000E+004 !\AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2 \A \N \EA !___________________________________________________________________________________________________________ CO+O2<=>CO2+O +1.1190000E+012 +0.0000000E+000 +4.7700000E+004 !\AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \CO2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_ADIDTION\H \A \N \EA !___________________________________________________________________________________________________________ H+CO2<=>OCHO +7.5000000E+013 +0.0000000E+000 +2.9000000E+004 !\AUTHOR: ?? !\REF: CURRAN ESTIMATE !\COMMENT: WARNING !=========================================================================================================== !\ENDSUBSPECIES: \CO2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HOCO !=========================================================================================================== HOCO<=>CO+OH +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. PLOG / +1.0000000E-003 +1.5500000E-008 +2.9300000E+000 +8.7680000E+003 / PLOG / +3.0000000E-003 +1.7700000E+003 +3.4000000E-001 +1.8076000E+004 / PLOG / +2.9600000E-002 +2.0200000E+013 -1.8700000E+000 +2.2755000E+004 / PLOG / +9.8700000E-002 +1.6800000E+018 -3.0500000E+000 +2.4323000E+004 / PLOG / +2.9610000E-001 +2.5000000E+024 -4.6300000E+000 +2.7067000E+004 / PLOG / +9.8690000E-001 +4.5400000E+026 -5.1200000E+000 +2.7572000E+004 / PLOG / +2.9607000E+000 +7.1200000E+028 -5.6000000E+000 +2.8535000E+004 / PLOG / +9.8690000E+000 +5.4800000E+029 -5.7000000E+000 +2.8899000E+004 / PLOG / +2.9607000E+001 +9.8900000E+031 -6.1900000E+000 +3.0518000E+004 / PLOG / +9.8690000E+001 +5.7400000E+033 -6.5300000E+000 +3.2068000E+004 / PLOG / +2.9607000E+002 +2.6100000E+033 -6.2900000E+000 +3.2231000E+004 / PLOG / +9.8690000E+002 +6.3000000E+032 -5.9600000E+000 +3.2470000E+004 / HOCO<=>CO2+H +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 !\AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. PLOG / +1.0000000E-003 +4.7580000E+018 -3.8170000E+000 +1.7676000E+004 / PLOG / +3.0000000E-003 +2.2250000E+020 -4.1490000E+000 +1.9037000E+004 / PLOG / +9.9000000E-003 +7.5640000E+021 -4.4340000E+000 +2.0325000E+004 / PLOG / +2.9600000E-002 +9.1070000E+024 -5.1890000E+000 +2.2419000E+004 / PLOG / +9.8700000E-002 +3.1440000E+029 -6.3760000E+000 +2.5233000E+004 / PLOG / +2.9610000E-001 +1.1500000E+032 -7.0370000E+000 +2.6662000E+004 / PLOG / +9.8690000E-001 +1.0690000E+036 -8.1070000E+000 +2.9064000E+004 / PLOG / +2.9607000E+000 +2.4380000E+036 -8.1530000E+000 +2.9336000E+004 / PLOG / +9.8690000E+000 +6.6630000E+035 -7.9190000E+000 +2.9217000E+004 / PLOG / +2.9607000E+001 +1.7230000E+038 -8.5060000E+000 +3.1273000E+004 / PLOG / +9.8690000E+001 +3.0070000E+041 -9.2900000E+000 +3.3966000E+004 / PLOG / +2.9607000E+002 +6.7670000E+036 -7.8320000E+000 +3.1613000E+004 / PLOG / +9.8690000E+002 +1.8970000E+038 -8.0470000E+000 +3.4240000E+004 / HOCO+H<=>CO2+H2 1.0E13 0.0 0.0 !\AUTHOR: YJZ!\REF: Yu and Francisco, JCP, 2008, 128(24): 244315-!\COMMENT: HOCO+O<=>CO2+OH 2.0E12 0.0 0.0 !\AUTHOR: YJZ!\REF: Yu et al., JCP, 2007, 127(9): 094302-!\COMMENT: HOCO+OH<=>CO2+H2O 4.56E12 0.000 -89 !\AUTHOR: YJZ!\REF: Yu et al., JPCA, 2005, 109(23): 5230-5236!\COMMENT: DUPLICATE HOCO+OH<=>CO2+H2O 9.54E06 2.000 -89 !\AUTHOR: YJZ!\REF: Yu et al., JPCA, 2005, 109(23): 5230-5236!\COMMENT: DUPLICATE HOCO+HO2<=>CO2+H2O2 6.0E12 0.0 0.0 !\AUTHOR: YJZ!\REF: Yu et al., JCP, 2008, 129(21): 214307-!\COMMENT: HOCO+O2<=>CO2+HO2 2.45E11 0.0 0.0 !\AUTHOR: YJZ!\REF: Yu et al., JPCA, 2005, 109(23): 5230-5236!\COMMENT: HOCO+CH3<=>CO2+CH4 5.0E12 0.0 0.0 !\AUTHOR: YJZ!\REF: Yu and Francisco, JPCA, 2009, 113(16): 3844-3849!\COMMENT: HOCO+NO<=>CO2+HNO 3.0E11 0.0 0.0 !\AUTHOR: YJZ!\REF: Poggi and Francisco, JCP, 2004, 120(11): 5073-5080!\COMMENT: HOCO+NO2<=>CO2+HONO 6.0E12 0.0 0.0 !\AUTHOR: YJZ!\REF: Francisco et al, ACE, 2010, 43(12): 1519-1526!\COMMENT: Estimate based on HOCO+HO2 !HOCO+O2<=>CO2+HO2 9.9E11 0.000 0 !\AUTHOR: YJZ!\REF: Ahmed et al., Energy & Fuels, 2016, 30(9): 7691-7703!\COMMENT: !HOCO+NO<=>CO+HONO 1.5E12 0.000 0 !\AUTHOR: YJZ!\REF: Ahmed et al., Energy & Fuels, 2016, 30(9): 7691-7703!\COMMENT: !=========================================================================================================== !\ENDUBSPECIES: \HOCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \CO !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \H2/CO/NOX !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \N2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ N2+M<=>N+N+M 1.890E+18 -0.85 224950.0 !\AUTHOR: YJZ !\REF:Hori 88 !\COMMENT: H2O/16.25/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ZELDOVICH MECH \A \N \EA N+O2<=>NO+O 9.03E+09 1.00 6498.0 !\AUTHOR: YJZ !\REF:Baulch et al., J. Phys. Chem. Ref. Date, 1994, 23: 847-1033 !\COMMENT: N+OH<=>NO+H 3.800E+13 0.00 0.0 !\AUTHOR: YJZ !\REF:Miller and Bowman, PECS, 1989, 15(4): 287-338 !\COMMENT: N+NO<=>N2+O 11.28E12 0.14 0.0 !\AUTHOR: YJZ !\REF:Abian, Alzueta and Glarborg, IJCK, 2015, 47(8): 518-532 !\COMMENT: 1.2A_9.4E12 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \N2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ N+O+M<=>NO+M 7.600E+14 -0.10 -1770.0 !\AUTHOR: YJZ !\REF:COHEN 91 !\COMMENT: H2O/16.25/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ADDTION \A \N \EA NO+HO2<=>NO2+OH 2.1E12 0.00 -497.0 !\AUTHOR: YJZ !\REF:Baulch et al., J.Phys. Chem. Ref. Data, 2005, 34: 757-1397 !\COMMENT: !NOV+O=>NO+O 1.8E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Dodd et al., JCP, 1999, 111(8): 3498-3507 !\COMMENT: FROM Glarborg !NO+O=>NOV+O 1.8E13 0.0 5343 !\AUTHOR: YJZ !\REF:Dodd et al., JCP, 1999, 111(8): 3498-3507 !\COMMENT: FROM Glarborg !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NO2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NO+O(+M)<=>NO2(+M) 1.3E+15 -0.75 0.0 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663 !\OMMENT: LOW /9.44E+24 -2.87 1551.0/ !COMMENT: 2.0A_4.72E24 LPL has big effect on CO TROE /0.962 10.0 7962.0 / AR /0.6/ NO2 /6.2/ NO /1.8/ O2 /0.8/ N2O /4.4/ CO2/6.0/ H2O /10.0/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA NO2+H<=>NO+OH 1.507E+14 0.00 362.0 !\AUTHOR: YJZ !\REF:Ko and Fontijn, JPC, 1991, 95: 3984-3987 !\COMMENT: 1.2A_1.31E14 for better predicting in FR NO formation NO2+O<=>NO+O2 5.86E+12 0.00 -238 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663!\COMMENT: big effect on CO 1.5A_3.91E12 NO2+H2<=>HONO+H 1.155E+00 3.886 2.598E+04 !\AUTHOR: YJZ !\REF:JIAJUE CHAI AND F. GOLDSMITH. PCI, 2016 !\COMMENT: sum of cis- and trans-HONO NO2+H2<=>HNO2+H 2.39E+02 3.15 31065.5 !\AUTHOR: YJZ !\REF:JIAJUE CHAI AND F. GOLDSMITH. PCI, 2016 !\COMMENT: NO2+HO2<=>HONO+O2 1.91E0 3.32 3044 !\AUTHOR: YJZ !\REF:Rasmussen et al., IJCK, 2008, 40(8): 454-480 !\COMMENT: NO2+HO2<=>HNO2+O2 1.85E01 3.26 4983 !\AUTHOR: YJZ !\REF:Rasmussen et al., IJCK, 2008, 40(8): 454-480 !\COMMENT: NO2+NO2<=>NO3+NO 9.6E09 0.73 20900 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663 !\COMMENT: NO2+NO2=>NO+NO+O2 4.5E+12 0.00 27599.0 !\AUTHOR: YJZ !\REF:Park et al. JPCA, 1998, 102: 10099-10105 !\COMMENT: NO2+NO<=>N2O+O2 1.000E+12 0.00 60000.0 !\AUTHOR: Mathieu !\REF:Zabarnic 92 !\COMMENT: NO2+CO<=>NO+CO2 9.0E13 0.00 33800 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663 !\COMMENT:A_9.0E13 NO2+N<=>N2O+O 1.800E+12 0.0 0.0 !\AUTHOR: YJZ !\REF:Uknow !\COMMENT:JPL 90 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDTION \A \N \EA !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NO2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \N2O !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ N2O(+M)<=>N2+O(+M) 1.69E+11 0.00 57653 !\AUTHOR: YJZ !\REF: Zuev and Starikovskii, Khim. Fiz, 1991, 10: 52-63 !\OMMENT: LOW /7.2E+14 0 57410/ !\AUTHOR: YJZ !\REF:Javoy et al., IJCK, 2009, 41(5): 357-375 !\OMMENT: O2/1.4/ N2/1.7/ H2O/12.0/ NO/3.0/ N2O/3.5/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ N2O+H<=>N2+OH 6.4E07 1.835 13492 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: N2O+H<=>OHV+N2 1.60E+14 0.00 50300 !\AUTHOR: YJZ !\REF:Hidaka J. PHY. CHEM.,1985, 89, 4903 !\COMMENT: N2O+O<=>N2+O2 3.69E+12 0.00 15936 !\AUTHOR: YJZ !\REF:Meagher J et al., JPCA, 2000, 104(25): 6013-6031 !\COMMENT: 0.8A_3.69E12 N2O+O<=>NO+NO 9.15E+13 0.00 27679 !\AUTHOR: YJZ !\REF:Meagher J et al., JPCA, 2000, 104(25): 6013-6031 !\COMMENT:1.2A_9.15E13 N2O+OH<=>HO2+N2 1.3E-2 4.72 36560 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: N2O+OH<=>HNO+NO 1.2E-4 4.33 25080 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: N2O+N<=>N2+NO 1.000E+13 0.00 19870.0 !\AUTHOR: Mathieu !\REF:unknow !\COMMENT: Public ) N2O+NO<=>NO2+N2 5.300E+05 2.23 46281.0 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: N2O+CO<=>N2+CO2 2.7E11 0 20237 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: N2O+H2<=>N2+H2O 2.1E14 0.0 32500 !\AUTHOR: YJZ !\REF: Kosarev et al., CNF, 2007, 151: 61-73 !\COMMENT: A_2.1E14 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \N2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NO3 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NO2+O(+M)<=>NO3(+M) 3.5E12 0.24 0.0 !\AUTHOR: YJZ !\REF:Hahn et al., PCCP, 2000, 22(2): 5098-5104 !\COMMENT: LOW /2.5E20 -1.5 0.0/ TROE /0.71 1E-30 1700 1E30/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NO3+H<=>NO2+OH 6.0E13 0.0 0 !\AUTHOR: YJZ !\REF:Atkinson et al., AE Part A, 1992, 26(7): 1187-1230 !\COMMENT: NO3+O<=>NO2+O2 1.0E13 0.0 0 !\AUTHOR: YJZ !\REF:Atkinson et al., AE Part A, 1992, 26(7): 1187-1230 !\COMMENT: NO3+OH<=>NO2+HO2 1.4E13 0.0 0 !\AUTHOR: YJZ !\REF:Atkinson et al., AE Part A, 1992, 26(7): 1187-1230 !\COMMENT: NO3+HO2=>NO2+O2+OH 1.5E12 0.0 0 !\AUTHOR: YJZ !\REF:Becker et al. Ber Bunsen-Ges Phys Chem 1992, 96: 776-783 !\COMMENT: NO3+NO2=>NO+NO2+O2 5.0E10 0.00 2940 !\AUTHOR: YJZ !\REF:DeMore et al. Technical Report JPL-PUBL-90-1 1990 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NO3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \HNO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NO+H(+M)<=>HNO(+M) 1.520E+15 -0.41 0.0 !\AUTHOR: YJZ !\REF:EF:Tsang and Herron, JPCRD, 1991,20(4): 609-663 !\COMMENT: TROE FIT TAKE FROM Rasmussen LOW /4.00E+20 -1.75 0.0 / !\AUTHOR: YJZ !\REF:Glargorg et al., PCI, 1998, 27: 219-226 ! TROE /0.82 1E-30 1E30 1E30/ H2O/10.0/ O2/1.5/ AR/0.75/ H2/2.0/ CO2/3.0/ !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HNO+H<=>NO+H2 4.400E+11 0.72 650.0 !\AUTHOR: YJZ !\REF:Soto et al., JCP, 1992, 97(10): 7287-7296 !\COMMENT: HNO+O<=>NO+OH 2.300E+13 0.0 0.0 !\AUTHOR: YJZ !\REF:Inomate et al., JPCA, 1999, 103(26): 5023-5031 !\COMMENT: HNO+OH<=>NO+H2O 3.600E+13 0.00 0.0 !\AUTHOR: YJZ !\REF:Soto et al., CP, 1991, 153(3): 415-426!\COMMENT: HNO+O2<=>NO+HO2 1.0E13 0.0 16000 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: 0.5A_2E13 HNO+N<=>NO+NH 1.000E+13 0.00 1990.0 !\AUTHOR: Mathieu !\REF:90Mar/Bro !\COMMENT: HNO+NO2<=>NO+HONO 4.420E+04 2.64 4040.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: HNO+NH2<=>NO+NH3 1.0 0.0 0.0 !\AUTHOR: YJZ !\REF:Xu and Lin, IJCK, 2009, 41: 678-688 !\COMMENT: TOTAL RATE CONSTANT AT 600-3000K PLOG / 0.001316 2.11E+02 3.13 -3481.5744 / PLOG / 0.01316 4.29E+01 3.31 -3978.3744 / PLOG / 0.1316 7.89E+01 3.23 -3813.4368 / PLOG / 1 1.55E+02 3.15 -3638.5632 / PLOG / 10 8.79E+01 3.22 -3996.2592 / PLOG / 100 4.49E-02 4.11 -7205.5872 / HNO+HNO<=>N2O+H2O 9.0E08 0.0 3100 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HNO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \HON !\MECHCOMMENTS: HON CHEMISTRY HAS HIGH-SENSITIVITY TO NO FORMATION !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- HON+M<=>NO+H+M 5.1E19 -1.73 16045 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: DB M=N2 AR/0.7/ H2O/7.0/ CO2/2.0/ HON+H<=>HNO+H 2.4E13 0.00 0.0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+H<=>NH+OH 1.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB 0.5_A_2.0E13 HON+O<=>NO+OH 7.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+OH<=>HONO+H 4.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+O2<=>NO2+OH 1.0E12 0.00 4968 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HON !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \HONO !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NO+OH(+M)<=>HONO(+M) 1.1E14 -0.3 0.0 !\AUTHOR: YJZ !\REF:Atkinson et al., ACP, 2004, 4(6): 1467-1738 !\COMMENT: LOW /2.37E23 -2.4 0.0/ TROE /0.81 1E-30 1E30 1E30/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HONO+H<=>HNO+OH 5.64E10 0.86 5000 !\AUTHOR: YJZ !\REF:Hsu et al., J. Phys. Chem. A, 1997, 101: 60-66 !\COMMENT: HONO+H<=>NO+H2O 8.12E06 1.89 3850 !\AUTHOR: YJZ !\REF:Hsu et al., J. Phys. Chem. A, 1997, 101: 60-66 !\COMMENT: HONO+O<=>NO2+OH 1.200E+13 0.0 5960.0 !\AUTHOR: YJZ !\REF:Tsang and Herron, J. Phys. Chem. Ref. Data, 1991, 20: 609-663 !\COMMENT: HONO+OH<=>NO2+H2O 0.85E12 0.0 -517 !\AUTHOR: YJZ !\REF:Burkholder et al., IJCK, 1992, 24(8): 711-725 !\COMMENT: 0.5A_1.7E12 HONO+NH2<=>NO2+NH3 1.778E+02 2.909 -3.656E+03 !\AUTHOR: YJZ !\REF:Xu, S.C.; Lin, M.C, IJCK, 2009, 41: 678-688 !\COMMENT: sum of cis and trans at 650-3000K HONO+NO2<=>HONO2+NO 2.0E11 0.0 32700 !\AUTHOR: YJZ !\REF: Park et al., JPCA, 1998, 102(49): 10099-10105 !\COMMENT: HONO+HONO=>NO+NO2+H2O 3.49E-01 3.64 12140 !\AUTHOR: YJZ !\REF:Mebel, A.M.; Lin, M.C.; Melius, C.F, J. Phys. Chem. A, 1998, 102: 1803-1807 !\COMMENT:!98Mebel/liN/MeliuS !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HONO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \HNO2 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ISOABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HNO2(+M)<=>HONO(+M) 2.5E14 0.0 32300 !\AUTHOR: YJZ !\REF:Rasmussen et al., IJCK, 2008, 40(8): 454-480 !\COMMENT: LOW /3.1E18 0.0 31500/ TROE /1.149 1E-30 3125 1E30/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HNO2+O<=>NO2+OH 1.70E+08 1.50 2000.0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNO2+OH<=>NO2+H2O 4.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Rasmussen et al., IJCK, 2008, 40(8): 454-480 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HNO2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \HONO2 ISOMERS !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NO2+OH(+M)<=>HONO2(+M) 1.63E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Troe, JPCA, 2012, 116(24): 6387-6393 !\COMMENT: LOW /3.13E25 -3.0 0.0/ TROE /0.41 1E-30 1E30 1E30/ NO+HO2+M<=>HNO3+M 1.5E+24 -3.5 2200.0 !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HONO2+H<=>NO3+H2 5.56E08 1.5 16400 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HONO2+H<=>NO2+H2O 6.08E01 3.3 6285 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HONO2+H<=>HONO+OH 3.82E05 2.3 6976 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HONO2+OH<=>NO3+H2O 1.03E10 0.0 -1240 !\AUTHOR: YJZ !\REF:Xia and Lin, JCP, 2001, 114(10): 4522-4532 !\COMMENT: HNO3+H<=>NO3+H2 5.56E08 1.5 16400 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+H<=>NO2+H2O 6.08E01 3.3 6285 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+H<=>HONO+OH 3.82E05 2.3 6976 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+OH<=>NO3+H2O 1.03E10 0.0 -1240 !\AUTHOR: YJZ !\REF:Xia and Lin, JCP, 2001, 114(10): 4522-4532 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HONO2 ISOMERS !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \NH3 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NH3+M<=>NH2+H+M 2.2E16 0 93470 !\AUTHOR: YJZ !\REF:Glarborg et al., CNF, 1998, 115(1): 1-27 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NH3+H<=>NH2+H2 6.4E05 2.39 10171 !\AUTHOR: YJZ !\REF:Michel et al., JPC, 1986, 90(3): 497-500 !\COMMENT: NH3+O<=>NH2+OH 2.8E02 3.29 4471 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113: 10241-10259 !\COMMENT: NH3+OH<=>NH2+H2O 2.0E06 2.04 566 !\AUTHOR: YJZ !\REF:Salimian et al., IJCK, 1984, 16(6): 725-739 !\COMMENT:! GLA/MIL98 SAL/HAN84 NH3+HO2<=>NH2+H2O2 3.0E11 0 22000 !\AUTHOR: YJZ !\REF:Glarborg et al., IJCK, 1995, 27(12): 1207-1220 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \NH2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NH2+H<=>NH+H2 7.2E05 2.32 799 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH2+O<=>NH+OH 7.0E12 0.0 0.0 !\AUTHOR: YJZ !\REF:Dransfeld et al., Symp. Int. Combust. Proc, 1985, 20: 655-664 !\COMMENT: ! GLA/MIL98 DRA/WAG DUP NH2+O<=>NH+OH 8.6E-1 4.01 1673 !\AUTHOR: YJZ !\REF:Duan and Page, J. Chem. Phys, 1995, 102: 6121 !\COMMENT: DUP NH2+O<=>HNO+H 6.6E13 0.0 0 !\AUTHOR: YJZ !\REF:Glarborg et al., CNF, 1998, 115(1): 1-27 !\COMMENT: NH2+OH<=>NH+H2O 3.3E06 1.949 -217 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_ADDITION \A \N \EA !___________________________________________________________________________________________________________ NH2+HO2<=>H2NO+OH 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Glarborg et al., CNF, 1998, 115(1): 1-27 !\COMMENT: NH2+HO2<=>NH3+O2 9.2E05 1.94 -1152 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: NH2+O2<=>H2NO+O 2.6E11 0.4872 29050 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2+O2<=>HNO+OH 2.9E-2 3.764 18185 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2+NH2<=>NH3+NH 5.6E0 3.53 552 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2+NH2<=>N2H3+H 1.2E12 -0.03 10084 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH2+NH2<=>N2H2+H2 1.7E08 1.62 11783 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2+NH2<=>H2NN+H2 7.2E04 1.88 8802 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2+NH<=>NH3+N 9.6E03 2.46 107 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2+NH<=>N2H2+H 4.3E14 -0.272 -77 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2+N=>N2+H+H 7.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH2+NO<=>N2+H2O 1.36E16 -1.25 0.0 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:MILKLI00, fit DUP NH2+NO<=>N2+H2O -3.1E13 -0.48 1180 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:MILKLI00, fit DUP NH2+NO<=>NNH+OH 3.1E13 -0.48 1180 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:MILKLI00, fit NH2+NO2<=>N2O+H2O 3.0E14 -0.77 242 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:SONG NH2+NO2<=>H2NO+NO 1.3E15 -0.77 242 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:SONG !=========================================================================================================== !\ENDSUBSPECIES: \NH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \NH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NH+H<=>N+H2 3.01E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH+O<=>NO+H 9.2E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH+OH<=>HNO+H 3.2E14 -0.376 -46 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH+OH<=>N+H2O 1.6E07 1.733 -576 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH+O2<=>NO+OH 2.014E16 -1.38 5672 !\AUTHOR: YJZ !\REF:Talipov et al., JPCA, 2009, 113: 6468-6476 !\COMMENT: NH+O2<=>HNO+O 1.75E12 0.114 11055 !\AUTHOR: YJZ !\REF:Talipov et al., JPCA, 2009, 113: 6468-6476 !\COMMENT: YJZ fit NH+O2<=>HNO2 1.679E12 -0.18 14108 !\AUTHOR: YJZ !\REF:Talipov et al., JPCA, 2009, 113: 6468-6476 !\COMMENT: NH+O2<=>HONO 1.143E+20 -4.077 1.075E+03 !\AUTHOR: YJZ !\REF:Talipov et al., JPCA, 2009, 113: 6468-6476 !\COMMENT: YJZ fit sum of cis and trans NH+NH<=>NH2+N 5.7E-1 3.88 342 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH+N<=>N2+H 3.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH+NO<=>N2O+H 1.8E14 -0.351 -244 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH+NO<=>N2+OH 2.7E12 -0.0721 -512 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH+HONO<=>NH2+NO2 1.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NH+NO2<=>HNO+NO 5.9E12 0.0 0.0 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:HAR/PHI86 NH+NO2<=>N2O+OH 4.1E12 0.0 0.0 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT:HAR/PHI86 !=========================================================================================================== !\ENDSUBSPECIES: \NH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \NNH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NNH<=>N2+H 1.0E09 0.0 0.0 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: !NNH<=>N2+H 6.5E07 0.0 0 !\AUTHOR: Mathieu !\REF:MIL/GLA99 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NNH+H<=>N2+H2 1.0E14 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NNH+O<=>N2+OH 1.2E13 0.145 -217 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NNH+O<=>N2O+H 1.9E14 -0.274 -22 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NNH+O<=>NH+NO 5.2E11 0.381 -409 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NNH+OH<=>N2+H2O 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NNH+O2<=>N2+HO2 5.6E14 -0.385 -13 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NNH+O2=>N2+H+O2 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NNH+NH<=>N2+NH2 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NNH+NH2<=>N2+NH3 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: NNH+NO<=>N2+HNO 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \NNH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \H2NO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ H2NO+M<=>H2+NO+M 7.830E+27 -4.29 60300.0 !\AUTHOR: YJZ !\REF:unknow !\COMMENT:KONNOV 0.5 H2O/10.0/ H2NO+M<=>HNO+H+M 2.8E24 -2.83 64915 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: H2O/10/ H2NO+M<=>HNOH+M 1.1E29 -4.0 44000 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: H2O/10/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ H2NO+H<=>HNO+H2 3.0E07 2.0 2000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+H<=>NH2+OH 5.0E13 0 0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+O<=>HNO+OH 3.0E07 2.0 2000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+OH<=>HNO+H2O 2.0E07 2.0 1000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+HO2<=>HNO+H2O2 2.9E04 2.69 1600 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+O2<=>HNO+HO2 3.0E12 0.0 25000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+NO<=>HNO+HNO 2.0E04 2.0 13000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+NH2<=>HNO+NH3 3.0E12 0.0 1000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NO+NO2<=>HONO+HNO 6.0E11 0.00 2000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \H2NO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \NH2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NH2OH(+M)<=>NH2+OH(+M) 1.4E20 -1.31 64080 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: LOW /5.4E37 -5.96 66783/ TROE /0.31 1E-30 1E30 1E30/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ NH2OH+H<=>HNOH+H2 4.8E08 1.5 6249 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+H<=>H2NO+H2 2.4E08 1.5 5067 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+O<=>HNOH+OH 3.3E08 1.5 3865 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+O<=>H2NO+OH 1.7E08 1.5 3010 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+OH<=>HNOH+H2O 1.5E04 2.61 -3537 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2OH+OH<=>H2NO+H2O 1.5E05 2.28 -1296 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2OH+HO2<=>HNOH+H2O2 2.9E04 2.69 9557 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+HO2<=>H2NO+H2O2 1.4E04 2.69 6418 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: NH2OH+NH2<=>HNOH+NH3 1.1E-1 4.0 -97 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2OH+NH2<=>H2NO+NH3 9.5E0 3.42 -1013 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2OH+NH<=>HNOH+NH2 2.9E-3 4.4 1564 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: NH2OH+NH<=>H2NO+NH2 1.5E-3 4.6 2424 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \NH2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \HNOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ HNOH+M<=>HNO+H+M 2.0E24 -2.84 58934 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: H2O/10/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ HNOH+H<=>NH2+OH 4.0E13 0.0 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+H<=>HNO+H2 4.8E08 1.5 378 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+O<=>HNO+OH 7.0E13 0.0 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: DUP HNOH+O<=>HNO+OH 3.3E08 1.5 -358 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: DUP HNOH+OH<=>HNO+H2O 2.4E6 2.0 -1192 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+HO2<=>HNO+H2O2 2.9E4 2.69 -1600 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+O2<=>HNO+HO2 3.0E12 0.0 25000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: HNOH+NH2<=>HNO+NH3 1.8E6 1.94 -1152 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+NH2<=>N2H3+OH 8.8E16 -1.08 1113!\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: HNOH+NO2<=>HNO+HONO 6.0E11 0.0 2000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \HNOH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \NH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \N2H4 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ NH2+NH2(+M)<=>N2H4(+M) 5.6E14 -0.414 66 !\AUTHOR: YJZ !\REF:Klippenstein et al., JPCA, 2009, 113(38): 10241-10259 !\COMMENT: LOW /1.6E34 -5.49 1987/ TROE /0.31 1E-30 1E30 1E30/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ N2H4+H<=>N2H3+H2 7.0E12 0.0 2500 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H4+O<=>N2H3+OH 6.7E08 1.5 2851 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H4+O<=>N2H2+H2O 4.4E11 0.0 -1270 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H4+OH<=>N2H3+H2O 4.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H4+NH2<=>N2H3+NH3 3.9E12 0.0 1500 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_UNIMOL \A \N \EA !___________________________________________________________________________________________________________ N2H3<=>N2H2+H 3.6E47 -10.38 69009 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ N2H3+H<=>N2H2+H2 2.4E08 1.5 -10 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+O<=>N2H2+OH 1.7E08 1.5 -646 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+O<=>NH2+HNO 3.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+O=>NH2+NO+H 3.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+OH<=>N2H2+H2O 1.2E06 2.0 -1192 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+OH<=>H2NN+H2O 3.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+OH<=>NH3+HNO 1.0E12 0.0 15000 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+HO2<=>N2H2+H2O2 1.4E04 2.69 -1600 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+HO2<=>N2H4+O2 9.2E05 1.94 2126 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+NH2<=>N2H2+NH3 9.2E05 1.94 -1155 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+NH2<=>H2NN+NH3 3.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H3+NH<=>N2H2+NH2 2.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\SUBSPECIES: \N2H2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ N2H2+M<=>NNH+H+M 1.9E27 -3.05 66107 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2O/7/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ N2H2+H<=>NNH+H2 8.5E04 2.63 230 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+O<=>NNH+OH 3.3E08 1.5 497 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+O<=>NH2+NO 1.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+OH<=>NNH+H2O 5.9E01 3.4 1360 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+NH2<=>NNH+NH3 8.8E-2 4.05 1610 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+NH<=>NNH+NH2 2.4E06 2.0 -1192 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: N2H2+NO<=>N2O+NH2 4.0E12 0.0 11922 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \N2H2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: \H2NN !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: \UNIMOL \A \N \EA !___________________________________________________________________________________________________________ H2NN<=>NNH+H 3.4E26 -4.83 46228 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: \H_ABSTRACTION \A \N \EA !___________________________________________________________________________________________________________ H2NN+H<=>NNH+H2 4.8E08 1.5 -894 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+H<=>N2H2+H 7.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+O<=>NNH+OH 3.3E08 1.5 -894 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+O<=>NH2+NO 7.0E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+OH<=>NNH+H2O 2.4E06 2.0 -1192 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+OH=>NH2+NO+H 2.0E12 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+HO2=>NH2+NO+OH 9.0E12 0.0 0.0 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+HO2<=>NNH+H2O2 2.9E04 2.69 -1600 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+O2<=>NH2+NO2 1.5E12 0.0 5961 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: H2NN+NH2<=>NNH+NH3 1.8E06 1.94 -1152 !\AUTHOR: YJZ !\REF:Skreiberg et al., CNF, 2004, 136(4): 501-518 !\COMMENT: !=========================================================================================================== !\ENDSUBSPECIES: \H2NN !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: N2H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: \N2O4 !\MECHCOMMENTS: !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- N2O4(+M)<=>NO2+NO2(+M) 4.05E+18 -1.10 12840 !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !\COMMENT: LOW /1.96E+28 -3.8 12840./ AR/0.8/ N2O4/2.0/ NO2/2.0/ N2O4+O<=>N2O3+O2 1.21E+12 0.00 0 !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !\COMMENT: N2O3+O<=>NO2+NO2 2.71E+11 0.00 0 !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: N2O4 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \H2/CO/NOx !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: \C1/NOX !\MODCOMMENTS: !\MODWARNINGS: !\MODSUBMECHS: !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ END