# # Generated from file H2-N2O.mech # by ck2cti on Wed Dec 12 22:47:35 2007 # units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " H O N Ar ", species = """ H H2 O O2 OH H2O HO2 H2O2 N NO NO2 HNO HONO N2O N2 NH NH2 NH3 NNH N2H2 AR """, reactions = "all", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name = "H", atoms = " H:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 2.547366000E+004, -4.466828500E-001] ), NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 2.547366000E+004, -4.466828500E-001] ) ), note = "L 6/94" ) species(name = "H2", atoms = " H:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.344302900E+000, 7.980424800E-003, -1.947791700E-005, 2.015696700E-008, -7.376028900E-012, -9.179241300E+002, 6.830021800E-001] ), NASA( [ 1000.00, 6000.00], [ 2.932830500E+000, 8.265980200E-004, -1.464005700E-007, 1.540985100E-011, -6.887961500E-016, -8.130558200E+002, -1.024316400E+000] ) ), note = "REF ELEMENT RUS 78" ) species(name = "O", atoms = " O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.168267100E+000, -3.279318840E-003, 6.643063960E-006, -6.128066240E-009, 2.112659710E-012, 2.912225920E+004, 2.051933460E+000] ), NASA( [ 1000.00, 6000.00], [ 2.543636970E+000, -2.731624860E-005, -4.190295200E-009, 4.954818450E-012, -4.795536940E-016, 2.922601200E+004, 4.922294570E+000] ) ), note = "L 1/90" ) species(name = "O2", atoms = " O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.782456360E+000, -2.996734150E-003, 9.847302000E-006, -9.681295080E-009, 3.243728360E-012, -1.063943560E+003, 3.657675730E+000] ), NASA( [ 1000.00, 6000.00], [ 3.660960830E+000, 6.563655230E-004, -1.411494850E-007, 2.057976580E-011, -1.299132480E-015, -1.215977250E+003, 3.415361840E+000] ) ), note = "REF ELEMENT RUS 89" ) species(name = "OH", atoms = " O:1 H:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.991984240E+000, -2.401066550E-003, 4.616640330E-006, -3.879163060E-009, 1.363195020E-012, 3.368898360E+003, -1.039984770E-001] ), NASA( [ 1000.00, 6000.00], [ 2.838530330E+000, 1.107412890E-003, -2.940002090E-007, 4.206987290E-011, -2.422898900E-015, 3.697808080E+003, 5.844946520E+000] ) ), note = "HYDROXYL RADI IU3/03" ) species(name = "H2O", atoms = " H:2 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.198635200E+000, -2.036401700E-003, 6.520341600E-006, -5.487926900E-009, 1.771968000E-012, -3.029372600E+004, -8.490090100E-001] ), NASA( [ 1000.00, 6000.00], [ 2.677038900E+000, 2.973181600E-003, -7.737688900E-007, 9.443351400E-011, -4.268999100E-015, -2.988589400E+004, 6.882550000E+000] ) ), note = "L 5/89" ) species(name = "HO2", atoms = " H:1 O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.301788000E+000, -4.749020100E-003, 2.115795300E-005, -2.427596100E-008, 9.292067000E-012, 2.948087600E+002, 3.716701000E+000] ), NASA( [ 1000.00, 6000.00], [ 4.172265900E+000, 1.881209800E-003, -3.462929700E-007, 1.946851600E-011, 1.760915300E-016, 6.181885100E+001, 2.957797400E+000] ) ), note = "L 5/89" ) species(name = "H2O2", atoms = " H:2 O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.315151490E+000, -8.473906220E-004, 1.764043230E-005, -2.267629440E-008, 9.089501580E-012, -1.770674370E+004, 3.273733190E+000] ), NASA( [ 1000.00, 6000.00], [ 4.579773050E+000, 4.053260030E-003, -1.298447300E-006, 1.982114000E-010, -1.139687920E-014, -1.800717750E+004, 6.649706940E-001] ) ), note = "T 8/03" ) species(name = "N", atoms = " N:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 5.610463800E+004, 4.193908800E+000] ), NASA( [ 1000.00, 6000.00], [ 2.415942900E+000, 1.748906500E-004, -1.190236900E-007, 3.022624400E-011, -2.036098300E-015, 5.613377500E+004, 4.649609500E+000] ) ), note = "L 6/88" ) species(name = "NO", atoms = " N:1 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.218598960E+000, -4.639881240E-003, 1.104430490E-005, -9.340555070E-009, 2.805548740E-012, 9.845099640E+003, 2.280610010E+000] ), NASA( [ 1000.00, 6000.00], [ 3.260712340E+000, 1.191011350E-003, -4.291226460E-007, 6.944814630E-011, -4.032956810E-015, 9.921431320E+003, 6.369005180E+000] ) ), note = "RUS 89" ) species(name = "NO2", atoms = " N:1 O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.944031200E+000, -1.585429000E-003, 1.665781200E-005, -2.047542600E-008, 7.835056400E-012, 2.896618000E+003, 6.311991900E+000] ), NASA( [ 1000.00, 6000.00], [ 4.884754000E+000, 2.172395500E-003, -8.280690900E-007, 1.574751000E-010, -1.051089500E-014, 2.316498200E+003, -1.174169500E-001] ) ), note = "L 7/88" ) species(name = "HNO", atoms = " H:1 N:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.784402610E+000, 6.609646140E-003, -9.300222700E-006, 9.437980180E-009, -3.753146230E-012, 1.091877930E+004, 9.035629270E+000] ), NASA( [ 1000.00, 5000.00], [ 3.615144010E+000, 3.212485700E-003, -1.260336940E-006, 2.267297600E-010, -1.536235700E-014, 1.066191110E+004, 4.810263630E+000] ) ), note = "121286" ) species(name = "HONO", atoms = " H:1 N:1 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.290412900E+000, 1.409922260E-002, -1.367871760E-005, 7.498780260E-009, -1.876905320E-012, -1.043194530E+004, 1.328076940E+001] ), NASA( [ 1000.00, 5000.00], [ 5.486892700E+000, 4.218064710E-003, -1.649142630E-006, 2.971876630E-010, -2.021148010E-014, -1.126864650E+004, -2.997001890E+000] ) ), note = "31787" ) species(name = "N2O", atoms = " N:2 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.257150200E+000, 1.130472800E-002, -1.367131900E-005, 9.681980300E-009, -2.930718200E-012, 8.741774600E+003, 1.075799200E+001] ), NASA( [ 1000.00, 6000.00], [ 4.823072900E+000, 2.627025100E-003, -9.585087200E-007, 1.600071200E-010, -9.775230200E-015, 8.073404700E+003, -2.201720800E+000] ) ), note = "L 7/88" ) species(name = "N2", atoms = " N:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.531005280E+000, -1.236609880E-004, -5.029994330E-007, 2.435306120E-009, -1.408812350E-012, -1.046976280E+003, 2.967470380E+000] ), NASA( [ 1000.00, 6000.00], [ 2.952576370E+000, 1.396900400E-003, -4.926316030E-007, 7.860101950E-011, -4.607552040E-015, -9.239486880E+002, 5.871887620E+000] ) ), note = "REF ELEMENT G 8/02" ) species(name = "NH", atoms = " H:1 N:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.339757920E+000, 1.253008610E-003, -3.491645880E-006, 4.218811970E-009, -1.557617860E-012, 4.185047270E+004, 2.507180690E+000] ), NASA( [ 1000.00, 5000.00], [ 2.760249140E+000, 1.375346210E-003, -4.451914320E-007, 7.692791540E-011, -5.017592360E-015, 4.207828130E+004, 5.857199190E+000] ) ), note = "31387" ) species(name = "NH2", atoms = " N:1 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.432492970E+000, 3.299539910E-003, -6.613600360E-006, 8.590946620E-009, -3.572046740E-012, 2.177227730E+004, 3.090110540E+000] ), NASA( [ 1000.00, 5000.00], [ 2.961311100E+000, 2.932698930E-003, -9.063600150E-007, 1.617257440E-010, -1.204200230E-014, 2.191976760E+004, 5.777877810E+000] ) ), note = "121686" ) species(name = "NH3", atoms = " N:1 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.204351660E+000, 1.011476480E-002, -1.465264810E-005, 1.447235040E-008, -5.328508900E-012, -6.525488280E+003, 8.127138140E+000] ), NASA( [ 1000.00, 5000.00], [ 2.461904050E+000, 6.059166040E-003, -2.004976520E-006, 3.136003120E-010, -1.938316990E-014, -6.493269530E+003, 7.472096920E+000] ) ), note = "121386" ) species(name = "NNH", atoms = " N:2 H:1 ", thermo = ( NASA( [ 250.00, 1000.00], [ 3.501344440E+000, 2.053586530E-003, 7.170409620E-007, 4.921347770E-010, -9.671170120E-013, 2.833346880E+004, 6.391837120E+000] ), NASA( [ 1000.00, 4000.00], [ 4.415342330E+000, 1.614387850E-003, -1.632894280E-007, -8.559845890E-011, 1.614790900E-014, 2.788029300E+004, 9.042888280E-001] ) ), note = "120186" ) species(name = "N2H2", atoms = " N:2 H:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.910660200E+000, -1.077918700E-002, 3.865164400E-005, -3.865016300E-008, 1.348521000E-011, 2.422427300E+004, 9.102797000E-002] ), NASA( [ 1000.00, 6000.00], [ 1.311150900E+000, 9.001872700E-003, -3.149118700E-006, 4.814496900E-010, -2.718979800E-014, 2.478641700E+004, 1.640910900E+001] ) ), note = "L 5/90" ) species(name = "AR", atoms = " Ar:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, -7.453750000E+002, 4.379674900E+000] ), NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, -7.453750000E+002, 4.379674900E+000] ) ), note = "REF ELEMENT L 6/88" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 # JAM-BOW reaction( "H2 + O2 <=> 2 OH", [1.70000E+013, 0, 47780]) # Reaction 2 # D-L$W reaction( "OH + H2 <=> H2O + H", [1.17000E+009, 1.3, 3626]) # Reaction 3 # JAM 1986 reaction( "O + OH <=> O2 + H", [3.61000E+014, -0.5, 0]) # Reaction 4 # KLEMM,ET AL 1986 reaction( "O + H2 <=> OH + H", [5.06000E+004, 2.67, 6290]) # Reaction 5 # MILLER-BOWMAN three_body_reaction( "H + O2 + M <=> HO2 + M", [3.61000E+017, -0.72, 0], efficiencies = " H2O:18.6 ") # Reaction 6 # MILLER-BOWMAN reaction( "OH + HO2 <=> H2O + O2", [7.50000E+012, 0, 0]) # Reaction 7 # MILLER-BOWMAN reaction( "H + HO2 <=> OH + OH", [1.40000E+014, 0, 1073]) # Reaction 8 # MILLER-BOWMAN reaction( "O + HO2 <=> O2 + OH", [1.40000E+013, 0, 1073]) # Reaction 9 # COHEN-WEST. reaction( "2 OH <=> O + H2O", [6.00000E+008, 1.3, 0]) # Reaction 10 # D-L three_body_reaction( "H + H + M <=> H2 + M", [1.00000E+018, -1, 0]) # Reaction 11 # JAM-BOW reaction( "H + H + H2 <=> H2 + H2", [9.20000E+016, -0.6, 0]) # Reaction 12 # JAM-BOW reaction( "H + H + H2O <=> H2 + H2O", [6.00000E+019, -1.25, 0]) # Reaction 13 # D-L three_body_reaction( "H + OH + M <=> H2O + M", [1.60000E+022, -2, 0], efficiencies = " H2O:5 ") # Reaction 14 # D-L three_body_reaction( "H + O + M <=> OH + M", [6.20000E+016, -0.6, 0], efficiencies = " H2O:5 ") # Reaction 15 # NBS three_body_reaction( "O + O + M <=> O2 + M", [1.89000E+013, 0, -1788]) # Reaction 16 # M-B reaction( "H + HO2 <=> H2 + O2", [1.25000E+013, 0, 0]) # Reaction 17 # M-B reaction( "HO2 + HO2 <=> H2O2 + O2", [2.00000E+012, 0, 0]) # Reaction 18 # M-B three_body_reaction( "H2O2 + M <=> OH + OH + M", [1.30000E+017, 0, 45500]) # Reaction 19 # M-B reaction( "H2O2 + H <=> HO2 + H2", [1.60000E+012, 0, 3800]) # Reaction 20 # M-B reaction( "H2O2 + OH <=> H2O + HO2", [1.00000E+013, 0, 1800]) # Reaction 21 # M-B reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+012, 0, -479]) # Reaction 22 # JAM-BOW reaction( "NO2 + H <=> NO + OH", [3.50000E+014, 0, 1500]) # Reaction 23 # LIN reaction( "NO2 + O <=> NO + O2", [4.23000E+008, 1.49, -320]) # Reaction 24 # NH3 CST reaction( "NH + O2 <=> HNO + O", [1.00000E+013, 0, 12000]) # Reaction 25 # NH3 CST reaction( "NH + O2 <=> NO + OH", [1.40000E+011, 0, 2000]) # Reaction 26 # NH3 CST reaction( "NH + NO <=> N2O + H", [4.33000E+014, -0.5, 0]) # Reaction 27 # NH3 CST reaction( "N2O + H <=> N2 + OH", [7.60000E+013, 0, 15200]) # Reaction 28 # HANSEN SALIMIAN falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", kf = [1.30000E+011, 0, 59610], kf0 = [6.94000E+023, -2.5, 64995]) # Reaction 29 reaction( "N2O + NO <=> N2 + NO2", [1.00000E+014, 0, 49675]) # Reaction 30 reaction( "N2O + O <=> N2 + O2", [1.00000E+014, 0, 28020]) # Reaction 31 reaction( "N2O + O <=> NO + NO", [6.92000E+013, 0, 26630]) # Reaction 32 reaction( "N2O + OH <=> N2 + HO2", [2.00000E+012, 0, 10000]) # Reaction 33 reaction( "NH + N2O <=> HNO + N2", [2.00000E+012, 0, 6000]) # Reaction 34 # NH3 CST reaction( "NH + OH <=> HNO + H", [2.00000E+013, 0, 0]) # Reaction 35 # NH3 CST reaction( "NH + OH <=> N + H2O", [5.00000E+011, 0.5, 2000]) # Reaction 36 # M-B reaction( "NH + N <=> N2 + H", [3.00000E+013, 0, 0]) # Reaction 37 # M-B reaction( "NH + H <=> N + H2", [1.00000E+014, 0, 0]) # Reaction 38 # M-B reaction( "NH + O <=> NO + H", [2.00000E+013, 0, 0]) # Reaction 39 # JAM-BOW reaction( "NH2 + O <=> HNO + H", [6.63000E+014, -0.5, 0]) # Reaction 40 # JAM-BOW reaction( "NH2 + O <=> NH + OH", [6.75000E+012, 0, 0]) # Reaction 41 # JAM-BOW reaction( "NH2 + OH <=> NH + H2O", [4.50000E+012, 0, 2200]) # Reaction 42 # JAM-BOW reaction( "NH2 + H <=> NH + H2", [6.92000E+013, 0, 3650]) # Reaction 43 # JAM-BOW reaction( "NH2 + NO <=> NNH + OH", [8.82000E+015, -1.25, 0]) # Reaction 44 # JAM-BOW reaction( "NH2 + NO <=> N2 + H2O", [3.78000E+015, -1.25, 0]) # Reaction 45 # LOUGE reaction( "NH3 + OH <=> NH2 + H2O", [2.04000E+006, 2.04, 566]) # Reaction 46 # MICHAEL reaction( "NH3 + H <=> NH2 + H2", [6.99000E+006, 2.39, 10171]) # Reaction 47 # PG reaction( "NH3 + O <=> NH2 + OH", [2.10000E+013, 0, 9000]) # Reaction 48 # JAM-BOW three_body_reaction( "NNH + M <=> N2 + H + M", [2.00000E+014, 0, 2000]) # Reaction 49 # JAM-BOW reaction( "NNH + NO <=> N2 + HNO", [5.00000E+013, 0, 0]) # Reaction 50 # JAM-BOW reaction( "NNH + H <=> N2 + H2", [3.70000E+013, 0, 3000]) # Reaction 51 # M-B reaction( "NNH + OH <=> N2 + H2O", [5.00000E+013, 0, 0]) # Reaction 52 # M-B reaction( "NNH + NH <=> N2 + NH2", [5.00000E+013, 0, 0]) # Reaction 53 # M-B reaction( "NNH + NH2 <=> N2 + NH3", [5.00000E+013, 0, 0]) # Reaction 54 # M-B reaction( "NNH + O <=> N2O + H", [1.00000E+014, 0, 0]) # Reaction 55 # NH3 CST three_body_reaction( "HNO + M <=> H + NO + M", [1.50000E+016, 0, 48680], efficiencies = " H2O:10 ") # Reaction 56 # LIN reaction( "HNO + OH <=> NO + H2O", [1.30000E+012, 0.5, 1990]) # Reaction 57 # LIN reaction( "HNO + H <=> H2 + NO", [1.30000E+013, 0, 3970]) # Reaction 58 reaction( "HNO + O <=> NO + OH", [5.00000E+011, 0.5, 2000]) # Reaction 59 reaction( "HNO + O <=> NO2 + H", [5.00000E+010, 0.5, 2000]) # Reaction 60 # M-B reaction( "HNO + NH2 <=> NH3 + NO", [2.00000E+013, 0, 1000]) # Reaction 61 # LIN reaction( "HNO + HNO <=> N2O + H2O", [2.00000E+008, 0, 3300]) # Reaction 62 # HNO+HNO=N2O+H2O .395E+13 .0 5000. ! M-B reaction( "NH2 + NO2 <=> N2O + H2O", [2.00000E+020, -3, 0]) # Reaction 63 reaction( "NH2 + NO <=> N2O + H2", [5.00000E+013, 0, 24640]) # Reaction 64 reaction( "NH2 + NO <=> HNO + NH", [1.00000E+013, 0, 40000]) # Reaction 65 # M-B reaction( "NH2 + O2 <=> HNO + OH", [4.50000E+012, 0, 25000]) # Reaction 66 # M-B reaction( "NH2 + N <=> N2 + H + H", [7.20000E+013, 0, 0]) # Reaction 67 reaction( "NH + NO2 <=> NO + HNO", [1.00000E+011, 0.5, 4000]) # Reaction 68 reaction( "NH + NH <=> N2 + H + H", [2.54000E+013, 0, 0]) # Reaction 69 three_body_reaction( "NO2 + M <=> NO + O + M", [6.81000E+014, 0, 52800]) # Reaction 70 reaction( "NO2 + NO2 <=> 2 NO + O2", [2.00000E+012, 0, 26820]) # Reaction 71 reaction( "NO2 + NO <=> N2O + O2", [1.00000E+012, 0, 60000]) # Reaction 72 # M-B reaction( "N + NO <=> N2 + O", [3.27000E+012, 0.5, 0]) # Reaction 73 # M-B reaction( "N + O2 <=> NO + O", [6.40000E+009, 1, 6280]) # Reaction 74 # M-B reaction( "N + OH <=> NO + H", [3.80000E+013, 0, 0]) # Reaction 75 reaction( "NO + NO <=> N2 + O2", [1.30000E+014, 0, 75630]) # Reaction 76 reaction( "NO + HNO <=> N2O + OH", [2.00000E+012, 0, 26000]) # Reaction 77 # DEMORE falloff_reaction( "OH + NO (+ M) <=> HONO (+ M)", kf = [1.60000E+014, -0.5, 0], kf0 = [7.00000E+023, 2.6, 0]) # Reaction 78 reaction( "HONO + OH <=> NO2 + H2O", [1.00000E+013, 0, 0]) # Reaction 79 # LIN-MOD reaction( "HONO + HNO <=> H2O + NO + NO", [1.00000E+012, 0, 40000]) # Reaction 80 reaction( "HONO + H <=> H2 + NO2", [1.00000E+012, 0, 1000]) # Reaction 81 # M-B reaction( "NH2 + NH <=> N2H2 + H", [5.00000E+013, 0, 0]) # Reaction 82 # M-B three_body_reaction( "N2H2 + M <=> NNH + H + M", [5.00000E+016, 0, 50000], efficiencies = " H2O:15 ") # Reaction 83 # M-B reaction( "N2H2 + H <=> NNH + H2", [5.00000E+013, 0, 1000]) # Reaction 84 # M-B reaction( "N2H2 + O <=> NH2 + NO", [1.00000E+013, 0, 0]) # Reaction 85 # M-B reaction( "N2H2 + O <=> NNH + OH", [2.00000E+013, 0, 1000]) # Reaction 86 # M-B reaction( "N2H2 + OH <=> NNH + H2O", [1.00000E+013, 0, 1000]) # Reaction 87 # M-B reaction( "N2H2 + NO <=> N2O + NH2", [3.00000E+012, 0, 0]) # Reaction 88 # M-B reaction( "N2H2 + NH <=> NNH + NH2", [1.00000E+013, 0, 1000]) # Reaction 89 # M-B reaction( "N2H2 + NH2 <=> NH3 + NNH", [1.00000E+013, 0, 1000]) # Reaction 90 # M-B reaction( "NH2 + NH2 <=> N2H2 + H2", [5.00000E+011, 0, 0])