! ! *************************************************************************** ! * * ! * The Leeds nitrogen chemistry mechanism 2.0 * ! * * ! * * ! *************************************************************************** ! ! The latest version of this mechanism is always available from ! the World Wide Web: ! http://www.chem.leeds.ac.uk/Combustion/Combustion.html ! http://garfield.chem.elte.hu/Combustion/Combustion.html ! !*****Version 2.0 (1st September 1999)*************************************** ! ! Authors: ! ! K.J. Hughes (1) ! T. Turanyi (2,3) ! M.J. Pilling (4) ! A.S. Tomlin (1) ! ! (1) Department of Fuel and Energy ! The University of Leeds ! Leeds, LS2 9JT ! UK ! ! (2) Department of Physical Chemistry ! Eotvos University (ELTE) ! H-1518 Budapest, P.O.Box 32 ! Hungary ! ! (3) Chemical Research Centre ! Hungarian Academy of Sciences ! H-1525 Budapest, P.O.Box 17 ! Hungary ! ! (4) School of Chemistry ! The University of Leeds ! Leeds, LS2 9JT ! UK ! !-------------------------------------------------------------------------- ! ! ! The rate data have been annotated in a similar style ! to that used in the methane mechanism ! ! !---------------------------------------------------------------------------- ! ! The thermodynamic data are identical with the data distributed with ! the CHEMKIN package (ver 4.9; 4/20/94) with the following exeptions: ! ! CH2(S) Hf= 420.0 kJ/mole (see [94DOB/BER]) (original: 424.7 kJ/mole) ! ! ! ***************** note to CHEMKIN III users ************** ! ! this mechanism was developed and tested with CHEMKIN II, in which ! the reactions NNH=N2+H and NNH+M=N2+H+M are declared as DUPLICATE. ! For CHEMKIN III this DUPLICATE declaration should be removed. ! ! ************************************************************ ! ! ELEMENTS H O C N AR END SPECIES ! H2 CH4 C2H2 O2 H2O H2O2 CO CO2 CH2O C H CH CH2 CH2(S) CH3 C2H3 H2CCCH O OH HO2 HCO HCCO N2 AR CN HCN N NH NO HNO NH2 H2NO NCO N2O NO2 N2H2 HOCN H2CN NNH NH3 N2H3 C2N2 HNCO END THERMO ALL 300.000 1000.000 5000.000 H2 H 2 0 0 0G 300.00 5000.00 1000.00 0 1 2.99142300E+00 7.00064400E-04-5.63382900E-08-9.23157800E-12 1.58275200E-15 2 -8.35034000E+02-1.35511000E+00 3.29812400E+00 8.24944200E-04-8.14301500E-07 3 -9.47543400E-11 4.13487200E-13-1.01252100E+03-3.29409400E+00 4 CH4 H 4C 1 0 0G 300.00 5000.00 1000.00 0 1 1.68347900E+00 1.02372400E-02-3.87512900E-06 6.78558500E-10-4.50342300E-14 2 -1.00807900E+04 9.62339500E+00 7.78741500E-01 1.74766800E-02-2.78340900E-05 3 3.04970800E-08-1.22393100E-11-9.82522900E+03 1.37221900E+01 4 C2H2 H 2C 2 0 0G 300.00 5000.00 1000.00 0 1 4.43677000E+00 5.37603900E-03-1.91281700E-06 3.28637900E-10-2.15671000E-14 2 2.56676600E+04-2.80033800E+00 2.01356200E+00 1.51904500E-02-1.61631900E-05 3 9.07899200E-09-1.91274600E-12 2.61244400E+04 8.80537800E+00 4 O2 O 2 0 0 0G 300.00 5000.00 1000.00 0 1 3.69757800E+00 6.13519700E-04-1.25884200E-07 1.77528100E-11-1.13643500E-15 2 -1.23393000E+03 3.18916600E+00 3.21293600E+00 1.12748600E-03-5.75615000E-07 3 1.31387700E-09-8.76855400E-13-1.00524900E+03 6.03473800E+00 4 H2O H 2O 1 0 0G 300.00 5000.00 1000.00 0 1 2.67214600E+00 3.05629300E-03-8.73026000E-07 1.20099600E-10-6.39161800E-15 2 -2.98992100E+04 6.86281700E+00 3.38684200E+00 3.47498200E-03-6.35469600E-06 3 6.96858100E-09-2.50658800E-12-3.02081100E+04 2.59023300E+00 4 H2O2 H 2O 2 0 0G 300.00 5000.00 1000.00 0 1 4.57316700E+00 4.33613600E-03-1.47468900E-06 2.34890400E-10-1.43165400E-14 2 -1.80069600E+04 5.01137000E-01 3.38875400E+00 6.56922600E-03-1.48501300E-07 3 -4.62580600E-09 2.47151500E-12-1.76631500E+04 6.78536300E+00 4 CO O 1C 1 0 0G 300.00 5000.00 1000.00 0 1 3.02507800E+00 1.44268900E-03-5.63082800E-07 1.01858100E-10-6.91095200E-15 2 -1.42683500E+04 6.10821800E+00 3.26245200E+00 1.51194100E-03-3.88175500E-06 3 5.58194400E-09-2.47495100E-12-1.43105400E+04 4.84889700E+00 4 CO2 O 2C 1 0 0G 300.00 5000.00 1000.00 0 1 4.45362300E+00 3.14016900E-03-1.27841100E-06 2.39399700E-10-1.66903300E-14 2 -4.89669600E+04-9.55395900E-01 2.27572500E+00 9.92207200E-03-1.04091100E-05 3 6.86668700E-09-2.11728000E-12-4.83731400E+04 1.01884900E+01 4 CH2O H 2O 1C 1 0G 300.00 5000.00 1000.00 0 1 2.99560600E+00 6.68132100E-03-2.62895500E-06 4.73715300E-10-3.21251700E-14 2 -1.53203700E+04 6.91257200E+00 1.65273100E+00 1.26314400E-02-1.88816800E-05 3 2.05003100E-08-8.41323700E-12-1.48654000E+04 1.37848200E+01 4 C C 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.60208700E+00-1.78708100E-04 9.08704100E-08-1.14993300E-11 3.31084400E-16 2 8.54215400E+04 4.19517700E+00 2.49858500E+00 8.08577700E-05-2.69769700E-07 3 3.04072900E-10-1.10665200E-13 8.54587800E+04 4.75345900E+00 4 H H 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 2.54716300E+04-4.60117600E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 2.54716300E+04-4.60117600E-01 4 CH H 1C 1 0 0G 300.00 5000.00 1000.00 0 1 2.19622300E+00 2.34038100E-03-7.05820100E-07 9.00758200E-11-3.85504000E-15 2 7.08672300E+04 9.17837300E+00 3.20020200E+00 2.07287600E-03-5.13443100E-06 3 5.73389000E-09-1.95553300E-12 7.04525900E+04 3.33158800E+00 4 CH2 H 2C 1 0 0G 250.00 4000.00 1000.00 0 1 3.63640800E+00 1.93305700E-03-1.68701600E-07-1.00989900E-10 1.80825600E-14 2 4.53413400E+04 2.15656100E+00 3.76223700E+00 1.15981900E-03 2.48958500E-07 3 8.80083600E-10-7.33243500E-13 4.53679100E+04 1.71257800E+00 4 CH2(S) H 2C 1 0 0G 300.00 5000.00 1360.00 0 1 3.09732461E+00 2.80331155E-03-7.10881104E-07 8.36924323E-11-3.81270428E-15 2 4.95090024E+04 4.31246006E+00 3.32929383E+00 2.26625413E-03-2.38920714E-07 3 -1.04565889E-10 2.51400070E-14 4.94285310E+04 3.06576550E+00 4 CH3 H 3C 1 0 0G 300.00 5000.00 1000.00 0 1 2.84405200E+00 6.13797400E-03-2.23034500E-06 3.78516100E-10-2.45215900E-14 2 1.64378100E+04 5.45269700E+00 2.43044300E+00 1.11241000E-02-1.68022000E-05 3 1.62182900E-08-5.86495300E-12 1.64237800E+04 6.78979400E+00 4 C2H3 H 3C 2 0 0G 300.00 5000.00 1000.00 0 1 5.93346800E+00 4.01774600E-03-3.96674000E-07-1.44126700E-10 2.37864400E-14 2 3.18543500E+04-8.53031300E+00 2.45927600E+00 7.37147600E-03 2.10987300E-06 3 -1.32164200E-09-1.18478400E-12 3.33522500E+04 1.15562000E+01 4 H2CCCH H 3C 3 0 0G 300.00 4000.00 1000.00 0 1 8.83104700E+00 4.35719500E-03-4.10906700E-07-2.36872300E-10 4.37652000E-14 2 3.84742000E+04-2.17791900E+01 4.75420000E+00 1.10802800E-02 2.79332300E-07 3 -5.47921200E-09 1.94962900E-12 3.98888300E+04 5.85454900E-01 4 O O 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.54206000E+00-2.75506200E-05-3.10280300E-09 4.55106700E-12-4.36805200E-16 2 2.92308000E+04 4.92030800E+00 2.94642900E+00-1.63816600E-03 2.42103200E-06 3 -1.60284300E-09 3.89069600E-13 2.91476400E+04 2.96399500E+00 4 OH H 1O 1 0 0G 300.00 5000.00 1000.00 0 1 2.88273000E+00 1.01397400E-03-2.27687700E-07 2.17468400E-11-5.12630500E-16 2 3.88688800E+03 5.59571200E+00 3.63726600E+00 1.85091000E-04-1.67616500E-06 3 2.38720300E-09-8.43144200E-13 3.60678200E+03 1.35886000E+00 4 HO2 H 1O 2 0 0G 300.00 5000.00 1000.00 0 1 4.07219100E+00 2.13129600E-03-5.30814500E-07 6.11226900E-11-2.84116500E-15 2 -1.57972700E+02 3.47602900E+00 2.97996300E+00 4.99669700E-03-3.79099700E-06 3 2.35419200E-09-8.08902400E-13 1.76227400E+02 9.22272400E+00 4 HCO H 1O 1C 1 0G 300.00 5000.00 1000.00 0 1 3.55727100E+00 3.34557300E-03-1.33500600E-06 2.47057300E-10-1.71385100E-14 2 3.91632400E+03 5.55229900E+00 2.89833000E+00 6.19914700E-03-9.62308400E-06 3 1.08982500E-08-4.57488500E-12 4.15992200E+03 8.98361400E+00 4 HCCO H 1O 1C 2 0G 300.00 4000.00 1000.00 0 1 6.75807300E+00 2.00040000E-03-2.02760700E-07-1.04113200E-10 1.96516500E-14 2 1.90151300E+04-9.07126200E+00 5.04796500E+00 4.45347800E-03 2.26828300E-07 3 -1.48209500E-09 2.25074200E-13 1.96589200E+04 4.81843900E-01 4 N2 N 2 0 0 0G 300.00 5000.00 1000.00 0 1 2.92664000E+00 1.48797700E-03-5.68476100E-07 1.00970400E-10-6.75335100E-15 2 -9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824000E-03-3.96322200E-06 3 5.64151500E-09-2.44485500E-12-1.02090000E+03 3.95037200E+00 4 AR AR 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.36600100E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.36600100E+00 4 CN C 1N 1 0 0G 300.00 5000.00 1000.00 0 1 3.72012000E+00 1.51835100E-04 1.98738100E-07-3.79837100E-11 1.32823000E-15 2 5.11162600E+04 2.88859700E+00 3.66320400E+00-1.15652900E-03 2.16340900E-06 3 1.85420800E-10-8.21469500E-13 5.12811800E+04 3.73901600E+00 4 HCN H 1C 1N 1 0G 300.00 4000.00 1000.00 0 1 3.42645700E+00 3.92419000E-03-1.60113800E-06 3.16196600E-10-2.43285000E-14 2 1.48555200E+04 3.60779500E+00 2.41778700E+00 9.03185600E-03-1.10772700E-05 3 7.98014100E-09-2.31114100E-12 1.50104400E+04 8.22289100E+00 4 N N 1 0 0 0G 300.00 5000.00 1000.00 0 1 2.45026800E+00 1.06614600E-04-7.46533700E-08 1.87965200E-11-1.02598400E-15 2 5.61160400E+04 4.44875800E+00 2.50307100E+00-2.18001800E-05 5.42052900E-08 3 -5.64756000E-11 2.09990400E-14 5.60989000E+04 4.16756600E+00 4 NH H 1N 1 0 0G 300.00 5000.00 1000.00 0 1 2.76024900E+00 1.37534600E-03-4.45191400E-07 7.69279200E-11-5.01759200E-15 2 4.20782800E+04 5.85719900E+00 3.33975800E+00 1.25300900E-03-3.49164600E-06 3 4.21881200E-09-1.55761800E-12 4.18504700E+04 2.50718100E+00 4 NO O 1N 1 0 0G 300.00 5000.00 1000.00 0 1 3.24543500E+00 1.26913800E-03-5.01589000E-07 9.16928300E-11-6.27541900E-15 2 9.80084000E+03 6.41729400E+00 3.37654200E+00 1.25306300E-03-3.30275100E-06 3 5.21781000E-09-2.44626300E-12 9.81796100E+03 5.82959000E+00 4 HNO H 1O 1N 1 0G 300.00 5000.00 1000.00 0 1 3.61514400E+00 3.21248600E-03-1.26033700E-06 2.26729800E-10-1.53623600E-14 2 1.06619100E+04 4.81026400E+00 2.78440300E+00 6.60964600E-03-9.30022300E-06 3 9.43798000E-09-3.75314600E-12 1.09187800E+04 9.03562900E+00 4 NH2 H 2N 1 0 0G 300.00 5000.00 1000.00 0 1 2.96131100E+00 2.93269900E-03-9.06360000E-07 1.61725700E-10-1.20420000E-14 2 2.19197700E+04 5.77787800E+00 3.43249300E+00 3.29954000E-03-6.61360000E-06 3 8.59094700E-09-3.57204700E-12 2.17722800E+04 3.09011100E+00 4 H2NO H 2O 1N 1 0G 300.00 4000.00 1500.00 0 1 5.67334600E+00 2.29883700E-03-1.77444600E-07-1.10348200E-10 1.85976200E-14 2 5.56932500E+03-6.15354000E+00 2.53059000E+00 8.59603500E-03-5.47103000E-06 3 2.27624900E-09-4.64807300E-13 6.86803000E+03 1.12665100E+01 4 NCO O 1C 1N 1 0G 300.00 4000.00 1400.00 0 1 6.07234600E+00 9.22782900E-04-9.84557400E-08-4.76412300E-11 9.09044500E-15 2 1.35982000E+04-8.50729300E+00 3.35959300E+00 5.39323900E-03-8.14458500E-07 3 -1.91286800E-09 7.83679400E-13 1.46280900E+04 6.54969400E+00 4 N2O O 1N 2 0 0G 300.00 5000.00 1000.00 0 1 4.71897700E+00 2.87371400E-03-1.19749600E-06 2.25055200E-10-1.57533700E-14 2 8.16581100E+03-1.65725000E+00 2.54305800E+00 9.49219300E-03-9.79277500E-06 3 6.26384500E-09-1.90182600E-12 8.76510000E+03 9.51122200E+00 4 NO2 O 2N 1 0 0G 300.00 5000.00 1000.00 0 1 4.68285900E+00 2.46242900E-03-1.04225900E-06 1.97690200E-10-1.39171700E-14 2 2.26129200E+03 9.88598500E-01 2.67060000E+00 7.83850100E-03-8.06386500E-06 3 6.16171500E-09-2.32015000E-12 2.89629100E+03 1.16120700E+01 4 N2H2 H 2N 2 0 0G 300.00 5000.00 1000.00 0 1 3.37118500E+00 6.03996800E-03-2.30385400E-06 4.06278900E-10-2.71314400E-14 2 2.41817200E+04 4.98058500E+00 1.61799900E+00 1.30631200E-02-1.71571200E-05 3 1.60560800E-08-6.09363900E-12 2.46752600E+04 1.37946700E+01 4 HOCN H 1O 1C 1N 1G 300.00 4000.00 1400.00 0 1 6.02211200E+00 1.92953000E-03-1.45502900E-07-1.04581100E-10 1.79481400E-14 2 -4.04032100E+03-5.86643300E+00 3.78942400E+00 5.38798100E-03-6.51827000E-07 3 -1.42016400E-09 5.36796900E-13-3.13533500E+03 6.66705200E+00 4 H2CN H 2C 1N 1 0G 300.00 4000.00 1000.00 0 1 5.20970300E+00 2.96929100E-03-2.85558900E-07-1.63555000E-10 3.04325900E-14 2 2.76771100E+04-4.44447800E+00 2.85166100E+00 5.69523300E-03 1.07114000E-06 3 -1.62261200E-09-2.35110800E-13 2.86378200E+04 8.99275100E+00 4 NNH H 1N 2 0 0G 250.00 4000.00 1000.00 0 1 4.41534200E+00 1.61438800E-03-1.63289400E-07-8.55984600E-11 1.61479100E-14 2 2.78802900E+04 9.04288800E-01 3.50134400E+00 2.05358700E-03 7.17041000E-07 3 4.92134800E-10-9.67117000E-13 2.83334700E+04 6.39183700E+00 4 NH3 H 3N 1 0 0G 300.00 5000.00 1000.00 0 1 2.46190400E+00 6.05916600E-03-2.00497700E-06 3.13600300E-10-1.93831700E-14 2 -6.49327000E+03 7.47209700E+00 2.20435200E+00 1.01147600E-02-1.46526500E-05 3 1.44723500E-08-5.32850900E-12-6.52548800E+03 8.12713800E+00 4 N2H3 H 3N 2 0 0G 300.00 5000.00 1000.00 0 1 4.44184600E+00 7.21427100E-03-2.49568400E-06 3.92056500E-10-2.29895000E-14 2 1.66422100E+04-4.27520500E-01 3.17420400E+00 4.71590700E-03 1.33486700E-05 3 -1.91968500E-08 7.48756400E-12 1.72727000E+04 7.55722400E+00 4 C2N2 C 2N 2 0 0G 300.00 5000.00 1000.00 0 1 6.54800300E+00 3.98470700E-03-1.63421600E-06 3.03859700E-10-2.11106900E-14 2 3.49071600E+04-9.73579000E+00 4.26545900E+00 1.19225700E-02-1.34201400E-05 3 9.19229700E-09-2.77894200E-12 3.54788800E+04 1.71321200E+00 4 HNCO H 1O 1C 1N 1G 300.00 4000.00 1400.00 0 1 6.54530700E+00 1.96576000E-03-1.56266400E-07-1.07431800E-10 1.87468000E-14 2 -1.66477300E+04-1.00388000E+01 3.85846700E+00 6.39034200E-03-9.01662800E-07 3 -1.89822400E-09 7.65138000E-13-1.56234300E+04 4.88249300E+00 4 NO3 121286N 1O 3 G 0300.00 5000.00 1000.00 1 0.07120307E+02 0.03246228E-01-0.01431613E-04 0.02797053E-08-0.02013008E-12 2 0.05864479E+05-0.01213730E+03 0.01221076E+02 0.01878797E+00-0.01344321E-03 3 0.01274601E-07 0.01354060E-10 0.07473144E+05 0.01840203E+03 4 END REACTIONS MOLES KJOULES/MOLE ! H2+CN = HCN+H 1.93E04 2.87 6.818 ! A 0.5 200 - 3500 [94BAU/COB] ! ! CH4+N = NH+CH3 1.00E13 0.00 100.40 ! CH4+N=>(NH+CH3)(HCN+H2+H)(CH3NH) ! U 1.0 (est.) ? [86GLA/MIL] ! CH4+CN = HCN+CH3 9.03E4 2.64 -1.247 ! A 0.3 290 - 1500 [94BAU/COB] ! O2+N = NO+O 9.03E09 1.00 27.189 ! A 0.3 298 - 5000 [94BAU/COB] ! uncertainty,+- 0.12 between 300-1000K, 0.3 over 1000K ! O2+NH = HNO+O 3.91E13 0.00 74.829 ! B/U 0.5 2200 - 3500 [94BAU/COB] ! O2+NH = NO+OH 7.589E10 0.00 6.40 ! B/U 1.0(est.) 270-550 [92BAU/COB] ! ! ! O2+NH=>(HNO+O)(NO+OH) ! O2+NH2 = HNO+OH 1.51E12 -0.39 151.04 ! T 2.0(est.) 200 - 1900 [89BOZ/DEA] ! ! O2+NH2 = H2NO+O 1.10E18 -1.34 140.58 ! T 0.5(est.) 200 - 1900 [89BOZ/DEA] ! ! O2+NH2=>(HNO+OH)(O+NH2O)(O+NH2)(H2NOO)! ! O2+CN = NCO+O 7.23E12 0.00 -1.746 ! A 0.15 290 - 4500 [94BAU/COB] ! O2+NCO = NO+CO2 1.72E07 0.00 -3.07 ! D 1.0(est.) 295 - 662 [88PER] ! CO+N2O = CO2+N2 9.77E10 0.00 73.00 ! D 0.3 ([91TSA/HER]) 1350 - 2500 [87FUJ/KAK] ! ! CO2+N = NO+CO 1.90E11 0.00 14.217 ! D 1.0(est.) 291 - 523 [67AVR/KRA] ! N2+CH = HCN+N 1.57E12 0.00 75.078 ! B/U 0.3 300-1000 [94BAU/COB] ! N2+CH=>(HCN+N);(CHN2) ! k(overall)= 1.57E12 0.00 75.08 for p< 1atm [94BAU/COB] ! ! N2+CH2 = HCN+NH 1.00E13 0.00 309.62 ! E 1.0 (est.) 750-1777 [86MIC/SUT] ! ! NO+N2O = N2+NO2 1.00E14 0.00 207.85 ! B 1.0 (est.) [91MER/CHA] ! ! NO+N2H2 = N2O+NH2 3.00E12 0.00 0.0000 ! U 1.0 (est.) [91MIL/BOW] ! NO+C = CN+O 1.93E13 0.00 0.00 NO+C = CO+N 2.89E13 0.00 0.00 ! NO+C=>(CN+O)(CO+N) ! overall k: 4.82E12 0. 0. B 0.3 1500-4050 [94BAU/COB] ! branching ratios: k1/k2=0.6/0.4 [94BAU/COB] ! k1/k2=0.4/0.6 [91DEA/HAN] this is used here ! NO+H => N+OH 2.17E14 0.00 207.10 ! B 0.5 1500-4500 [94BAU/COB] ! N+OH => NO+H 2.83E13 0.00 0.00 ! A 0.3 300-2500 [94BAU/COB] ! uncertainty+- 0.1 at 300, 0.3 at 2500 ! NO+CH = CO+NH 1.20E13 0.00 0.00 NO+CH = CN+OH 1.20E13 0.00 0.00 NO+CH = HCN+O 9.60E13 0.00 0.00 ! NO+CH=>(CO+NH)(CN+OH)(HCN+O) ! K(overall)= 1.20E14 0.00 0.00 B/U 0.25 300-4000 [94BAU/COB] ! channel ratio k1:k2:k3=0.1:0.1:0.8 from [91DEA/HAN] ! NO+CH2 = HOCN+H 1.39E12 0.00 -4.60 ! NO+CH2=>(HNCO+H)(HOCN+H)(HCNO+H)(HCN+OH)(CONH2) ! U/U 1.0 (est.) 295 - 600 [89MIL/BOW], (for NO+CH2=HCNO+H) ! ! ! NO+CH2(S) = HCN+OH 9.64E13 0.00 0.00 ! B/U 0.2 290-600 [94BAU/COB] ! NO+CH3 = HCN+H2O 9.2754E11 0.00 69.915 NO+CH3 = H2CN+OH 9.2754E11 0.00 69.915 ! NO+CH3=>(HCN+H2O)(H2CN+OH)(CH3NO) ! B/U 0.7 estimated ! ! NO+HO2 = NO2+OH 2.09E12 0.00 -2.0 ! A 0.3 (est.) 1000-2000 [84HAN/SAL] NO+HO2 = HNO+O2 2.00E11 0.00 8.31 ! U 1.0 (est.) 1000- [84HAN/SAL] ! NO+HO2=>(NO2+OH)(HNO+O2)(HNO3) ! ! NO+HCCO = HOCN+CO 2.00E13 0.00 0.0000 ! NO+HCCO=>(HOCN/HNCO/HCNO+CO)(HCN+CO2) ! S 0.5 (est.) [89MIL/BOW] estimate for NO+HCCO=HCNO+CO ! ! ! NO+N => N2+O 4.28E13 0.00 6.57 ! A 0.2 1400-4000 [94BAU/COB] ! N2+O => NO+N 1.81E14 0.00 318.43 ! A 0.2 1400-4000 [94BAU/COB] ! NO+NH = N2+OH 3.20E13 0.00 53.21 ! B/B 0.5 2220 - 3350 [94BAU/COB] NO+NH = N2O+H 4.162E+14 -0.45 0.00 ! B/B 1.0 (est.) GRI 2.11 ! ! k(overall)= 1.69e14 0. 53.212 B/B 0.5 2220 - 3350 [94BAU/COB] ! branching ratio k1/k(overall) = 0.19 over 2940 - 3040 [91MER/CHA] ! for channel NO+NH = N2O+H value from GRI2.11 used ! in order to provide better fits to N2O or NO CH4/O2/Ar flames ! NO+NH2 = NNH+OH 2.41E15 -1.17 0.0000 NO+NH2 = N2+H2O 5.48E15 -1.17 0.0000 ! NO+NH2=>(NNH+OH)(N2+H2O) ! B/B 0.5 ([92BAU/COB]) 294-1025K ! k(overall)= 7.9E15 -1.17 0.0 [90ATA/WOL] ! branching ratio from [96PAR/LIN] @1060K ! ! NO+NNH = N2+HNO 5.00E13 0.00 0.0000 ! U 1.0 ? [91MIL/BOW] ! ! NO+HNO = N2O+OH 2.9513E05 0.00 0.0000 ! D 1.0 (est.) 300 [84SAR/CHE] ! ! NO+NCO = N2O+CO 1.39E18 -1.73 3.16 ! NO+NCO=>(N2O+CO)(N2+CO2)(CO+N2+O) ! A/U 0.25 290 - 3000 [94BAU/COB] ! k(overall)= 1.39E18 -1.73 3.16 A/U 0.25 290 - 3000 [94BAU/COB] ! ! ! NO+M = N+O+M 3.625E15 0.00 620.63 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data ! NO+M = N+O+M 1.45E15 0.00 620.63 (M=N2) ! U 0.5 (est.) 2400 - 6200 [85THI/ROT] ! ! ! NO2+NO2 = NO+NO+O2 2.0E12 0.00 112.24 ! NO2+NO2=>(NO+NO+O2)(NO+NO3) ! B 0.3 (est.) [91MER/CHA] ! ! ! NO2+H = NO+OH 3.47E14 0.00 6.15 ! B 0.5 (est.) [91MER/CHA] ! ! NO2+O = NO+O2 1.00E13 0.00 2.51 ! B 0.7 (est.) [89MIL/BOW] ! ! NO2+N = NO+NO 8.07E11 0.00 0.0000 NO2+N = N2O+O 1.00E12 0.00 0.0000 ! NO2+N=>(NO+NO)(N2O+O)(N2+O2)(N2+O+O) ! k(overall) D/U 1.0 (est.) 293 [82CLY/ONO] 1.81E12 0. 0. ! branching ratio: estimated ! NO2+NH = HNO+NO 1.00E11 0.5 16.630 ! B 0.7 (est.) ? [92MER/CHA] NO2+NH = N2O+OH 9.71E12 0.00 0.000 ! D/U 0.7 (est.) 300 [86HAR/WHY] !NO2+NH=>(HNO+NO)(N2O+OH) ! ! ! NO2+NH2 = N2O+H2O 2.03E17 -1.7 0.000 ! NO2+NH2=>(N2O+H2O)(NH2O+NO) ! D 0.7 (est.) 295 - 620 [89BUL/IOF] ! ! NO2+CN = NCO+NO 3.00E13 0.00 0.0000 ! NO2+CN=>(NCO+NO)(CO2+N2)(CO+N2O) ! B/U 0.5 (est.) [89MIL/BOW] ! ! NO2+M = NO+O+M 3.133E16 0.00 274.36 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for Ar, the original data, ! NO2+M = NO+O+M 1.10E16 0.00 274.36 ! B 0.3 ([97ROH/PET]) [92MER/CHA] ! N2O+C = CN+NO 5.12E12 0.00 0.0000 ! B 0.3 (est.) [89BOZ/DEA] ! N2O+H = N2+OH 4.37E14 0.00 78.98 ! N2O+H=>(N2+OH)(NH+NO)(HNN+O)(HNNO) ! D 0.3 (est.) 750 - 1314 [87MAR/FON] ! ! ! N2O+O=>(N2+O2)(NO+NO) N2O+O = N2+O2 1.00E14 0.00 117.23 ! B 0.3 ([91TSA/HER]) 1200-3200 [84HAN/SAL] N2O+O = NO+NO 6.92E13 0.00 111.41 ! B 0.3 ([91TSA/HER]) 1200-4100 [84HAN/SAL] ! N2O+OH = N2+HO2 6.310E11 0.00 41.570 ! N2O+OH=>(N2+HO2)(HNO+NO) ! S 2.0 (est.) 1800-2700 [91ZUE/STA4] ! ! N2O+N = N2+NO 1.00E13 0.00 83.14 ! U 1.0 (est.) [91MER/CHA] ! ! N2O+NH = HNO+N2 2.00E12 0.00 24.94 ! U 1.0 (est.) [91MER/CHA] ! ! N2O+CN = NCO+N2 1.00E13 0.00 0.0000 ! U 2.0 (est.) ? [89MIL/BOW] ! ! N2O+M = N2+O+M 2.857E15 0.00 251.00 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for Ar, the original data, ! N2O+M = N2+O+M 1.00E15 0.00 251.00 ! F 0.3 ([91TSA/HER]) 1600-2500 [89FUJ/SAG] ! ! NH3+H = NH2+H2 5.42E05 2.4 41.49 ! D 0.15 (est.) 490 - 1780 [90KO/MAR] ! NH3+O => NH2+OH 9.64E12 0.00 30.51 ! A 0.5 500-2500 [92BAU/COB] ! ! NH3+OH = NH2+H2O 3.16E12 0.00 8.40 ! E 1.0 (est.) 1700 - 2300 [86FUJ/UCH] ! NH3+HO2 = NH2+H2O2 2.51E12 0.00 99.77 ! U 1.0 (est.) [84HAN/SAL] ! ! NH3+NH2 = N2H3+H2 7.94E11 0.5 90.21 ! U 1.0 (est.) [91MER/CHA] ! ! NH3 (+M) = NH2+H (+M) 8.3E15 0.00 458.68 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! A 0.7 (est.) 2000-3000 [94BAU/COB] LOW /1.274E16 0.0 345.55/ !scaled for Ar, the original data, ! LOW /4.46E15 0.0 345.55/ ! A 0.3 2000-3000 [94BAU/COB] TROE / 0.42 4581 102 / NH3+M = NH+H2+M 1.803E15 0.00 390.77 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for Ar, the original data, ! NH3+M = NH+H2+M 6.31E14 0.00 390.77 ! U 0.7 (est.) 2200 - 3500 [84HAN/SAL] ! NH3=>(NH2+H)(NH+H2) ! ! N2H2+H = NNH+H2 1.00E13 0.00 4.16 ! U 1.0 (est.) [91MER/CHA] ! ! N2H2+O = NH2+NO 1.00E13 0.00 0.0000 ! U 1.0 (est.) [91MIL/BOW] ! N2H2+O = NNH+OH 1.00E11 0.5 0.0 ! U 1.0 (est.) [92MER/CHA] ! ! N2H2+O=>(NH2+NO)(NNH+OH) ! N2H2+OH = NNH+H2O 1.00E13 0.00 8.314 ! U 1.0 (est.) [91MER/CHA] ! ! N2H2+NH = NNH+NH2 1.00E13 0.00 4.16 ! U 1.0 (est.) [92MER/CHA] ! ! N2H2+NH2 = NH+N2H3 1.00E11 0.5 141.30 ! U 1.0 (est.) [84HAN/SAL] ! N2H2+NH2 = NH3+NNH 1.00E13 0.00 16.63 ! U 0.7 (est.) ? [91MER/CHA] ! ! N2H2+M = NNH+H+M 2.50E16 0.00 207.80 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for N2, the original data, ! N2H2+M = NNH+H+M 1.00E16 0.00 207.80 ! U 1.0(est.) ? [91MER/CHA] ! N2H2+M = NH+NH+M 7.906E16 0.00 415.70 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for N2, the original data, ! N2H2+M = NH+NH+M 3.16E16 0.00 415.70 ! U 1.0(est.) ? [91MER/CHA] ! ! C2N2+O = NCO+CN 1.29E14 0.00 59.28 ! E 0.7(est.) 1780 - 2285 [86ROT/LOU] ! C2N2+OH = HOCN+CN 1.87E11 0.00 12.037 ! D/U 1.0(est.) 300 - 550 [79PHI] ! HCN+O = NCO+H 8.45E05 2.1 25.57 HCN+O = NH+CO 3.19E05 2.1 25.57 HCN+O = CN+OH 2.22E05 2.1 25.57 ! A/U 0.3 450-2500 [94BAU/COB] ! overall rate: 1.38E6 2.1 25.566 [94BAU/COB] ! branching is based on [91TSA/HER] at 2500 K ! HCN+OH = CN+H2O 9.03E12 0.00 44.90 ! B 0.5 1500-2500 [94BAU/COB] HCN+OH = HOCN+H 5.85E4 2.4 52.30 ! B 0.5 ([91TSA/HER]) [89MIL/BOW] ! HCN+OH = HNCO+H 1.98E-3 4.0 4.18 ! U 0.7 ([91TSA/HER]) [89MIL/BOW] ! ! HCN+CN = C2N2+H 3.80E07 1.57 0.41 ! B 0.7 ([92TSA2]) 300 - 3000 [89ZAB/LIN] ! ! HOCN+H=>(H2O+CN)(H2+NCO)(HNCO+H) HOCN+H = H2O+CN 1.00E12 0.00 0.0 ! S 1.0 (est.) 1800 - 2600 [84SZE/HAN4] HOCN+H = H2+NCO 1.00E12 0.00 0.00 ! S 1.0 1800 - 2600 [84SZE/HAN4] HOCN+H = HNCO+H 1.00E13 0.00 0.00 ! U 1.0 [89MIL/BOW] ! ! ! ! HNCO+H=>(NCO+H2)(NH2+CO)(CONH2) HNCO+H = NCO+H2 2.05E14 -0.27 84.72 ! B 1.0 500-1000 [94BAU/COB] ! HNCO+H = NH2+CO 1.10E14 0.00 53.2 ! B 0.5 ([92TSA2]) [91MER/CHA] ! ! ! HNCO+O = NH+CO2 2.00E13 0.00 54.46 ! B 0.3 (est.) [91MER/CHA] ! HNCO+O = HNO+CO 1.90E12 0.00 43.1 ! U 1.0 (est.) [91MIL/BOW] ! HNCO+O = OH+NCO 2.00E14 0.00 96.44 ! B 1.0 (est.) [91MER/CHA] ! ! ! HNCO+OH = NCO+H2O 1.99E12 0.00 23.18 ! U 1.0 (est.) [91MIL/BOW] ! HNCO+OH = NH2+CO2 6.62E11 0.00 23.18 ! U 1.0 (est.) [91MIL/BOW] ! ! ! HNCO+HO2 = NCO+H2O2 3.0E13 0.00 121.34 ! U 1.0 (est.) [91MIL/BOW] ! ! HNCO+N = NH+NCO 3.98E13 0.00 149.65 ! U 1.0 (est.) [91MER/CHA] ! ! HNCO+NH = NH2+NCO 3.0E13 0.00 99.16 ! U 2.0 (est.) [91MIL/BOW] ! ! HNCO+NH2 = NH3+NCO 1.0E12 0.00 29.1 ! U 1.0 (est.) [91MER/CHA] ! ! ! HNCO+M=>(NH+CO)(H+NCO) HNCO+M = NH+CO+M 2.403E16 0.00 354.52 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for Ar, the original data, ! HNCO+M = NH+CO+M 8.41E15 0.00 354.52 ! ! B 0.3 ([92TSA2]) 1830 - 3340 [90WU/WAN] ! HNCO+M = H+NCO+M 2.857E17 0.00 468.93 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ !scaled for Ar, the original data, ! HNCO+M = H+NCO+M 9.9982E16 0.00 468.93 ! E 1.0 (est.) 2120-2570 [90WU/WAN] ! ! H+NH = N+H2 1.02E13 0.00 0.00 ! B 1.0 1500-2500 [92BAU/COB] ! H+NH2 = NH+H2 6.02E12 0.00 0.00 ! B 1.0 2000-3000 [92BAU/COB] ! H+NNH = N2+H2 3.98E13 0.00 12.47 ! U 1.3 (est.) [91MER/CHA] ! ! ! ! H+N2H3=>(NH2+NH2)(NH+NH3)(N2H2+H2) H+N2H3 = NH2+NH2 1.58E12 0.00 0.0 ! U 1.0 [91MER/CHA] (based on D 300 [71GEH/HOY]) H+N2H3 = NH+NH3 1.00E11 0.00 0.0 ! U 1.0 [92MER/CHA] ! H+N2H3 = N2H2+H2 1.00E12 0.00 8.314 ! U 1.0 [92MER/CHA] ! ! ! ! H+HNO=>(H2+NO)(OH+NH)(O+NH2) H+HNO = H2+NO 1.26E13 0.00 16.63 ! B 2.0 [84HAN/SAL] ! ! ! H+NCO=>(NH+CO);(HCN+O) H+NCO = NH+CO 5.24E13 0.00 0.000 ! B 0.5 1400 - 1500 [92BAU/COB] ! overall: k=5.24E13 0. 0. [92BAU/COB], (NH+CO) is the dominant channel ! CH+N = CN+H 1.26E13 0.00 0.0 ! D 1.0 (est.) 298 [81MES/FIL] ! ! CH+NH = HCN+H 5.00E13 0.00 0.0 ! U 1.0 (est.) [86GLA/MIL] ! ! CH+NH2 = HCN+H+H 3.00E13 0.00 0.0 ! U 1.0 (est.) [86GLA/MIL] ! ! CH2+N = HCN+H 5.00E13 0.00 0.0 ! U 1.0 (est.) [89MIL/BOW] ! ! CH2+NH = HCN+H+H 3.00E13 0.00 0.0 ! U 1.0 (est.) [86GLA/MIL] ! ! ! ! CH3+N=>(H2CN+H)(HCN+H2) ! CH3+N = HCN+H2 2.59E14 0.00 3.49 ! ! ! CH3+N = H2CN+H 2.59E14 0.00 3.49 ! U/U 1.0 (est.) 200 - 423 [89MAR/NES] for CH3+N => products ! C2H3+N=>(H+CH2CN)(NH+C2H2)(CH3CN)(HCN+CH2) ! ! C2H3+N = HCN+CH2 2.00E13 0.00 0.0 ! U 1.0 (est.) [89MIL/BOW] ! ! H2CCCH+N = HCN+C2H2 1.00E13 0.00 0.0 ! U 1.0 (est.) [89MIL/BOW] ! ! ! ! O+NH=>(N+OH)(NO+H) O+NH = N+OH 3.72E13 0.00 0.0000 O+NH = NO+H 5.50E13 0.00 0.0000 ! F 0.7 (est.) 2730-3380 [91MER/CHA] ! branching [92MER/CHA] estimate ! ! ! ! O+NH2=>(NH+OH)(HNO+H)(NO+H2) O+NH2 = NH+OH 6.90E11 0.35 -0.840 ! T 0.3 ([91COH/WES]) 200 - 1900 [89BOZ/DEA] O+NH2 = HNO+H 8.93E14 -0.489 1.36 ! T 0.3 ([91COH/WES]) 200 - 1900 [89BOZ/DEA] ! ! ! ! O+NNH=>(N2+OH)(N2O+H)(NH+NO) O+NNH = N2+OH 1.00E13 0.00 20.79 ! U 0.5 (est.) [91MER/CHA] O+NNH = N2O+H 1.00E13 0.00 12.47 ! U 0.5 (est.) [91MER/CHA] O+NNH = NH+NO 1.65e14 -0.23 -4.240 ! T 0.7 (est.) 1000-2000 [95BOZ/DEA] ! In order to provide a better fit to the data ! of [96HAR/SMI], adjusted to half of the value calculated ! by [95BOZ/DEA] ! ! ! O+HNO = OH+NO 5.01E11 0.5 8.31 ! U 1.0 (est.) [84HAN/SAL] ! ! O+CN = CO+N 1.02E13 0.00 0.00 ! B 0.7 300-5000 [92BAU/COB] ! ! ! O+NCO=>(NO+CO)(CN+O2) O+NCO = NO+CO 3.1621E13 0.00 0.00 ! F 1.3 ([92TSA2]) [85HIG/KUR] ! ! ! ! OH+NH=>(HNO+H)(N+H2O)(O+NH2) OH+NH = HNO+H 1.00E12 0.5 8.314 ! U 1.0 (est.) [92MER/CHA] OH+NH = N+H2O 5.012E11 0.5 8.314 ! U 1.0 (est.) [92MER/CHA] ! ! ! ! OH+NH2=>(O+NH3)(NH+H2O) OH+NH2 => O+NH3 1.99E10 0.405 2.08 ! B 0.5 500-2500 [92BAU/COB] ! ! OH+NH2 = NH+H2O 5.01E11 0.5 8.314 ! U 1.0 ([91COH/WES]) [84HAN/SAL] ! ! ! OH+NNH = N2+H2O 3.16E13 0.00 0.0000 ! U 1.0 (est.) [91MER/CHA] ! ! OH+HNO = NO+H2O 1.08E13 0.00 0.0000 ! E 1.0 (est.) 2100 [72SMI] ! ! ! OH+CN=>(NCO+H)(HCN+O) OH+CN = NCO+H 6.023E13 0.00 0.00 ! B/U 0.5 1500-3000 [92BAU/COB] ! ! ! OH+NCO=>(HNCO+O)(NO+HCO)(NO+CO+H) OH+NCO = NO+HCO 5.00E12 0.00 62.76 ! U 1.0 (est.) [91MIL/BOW] OH+NCO = NO+CO+H 1.00E13 0.00 0.0000 ! U 1.0 (est.) 1100 - 1400 [89MIL/BOW] ! ! ! ! HO2+NH2=>(NH3+O2)(HNO+H2O)(NH2O+OH) HO2+NH2 = HNO+H2O 1.57E13 0.00 0.00 ! B/U 0.4 300-400K [94BAU/COB] ! HCCO+N = HCN+CO 5.00E13 0.00 0.0 ! U 1.0 ? [89MIL/BOW] ! ! N+N+M = N2+M 6.525E15 0.00 0.0 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data. ! N+N+M = N2+M 2.61E15 0.00 0.0 ! D 0.5 (est.) 298 [79YAM] ! ! N+NH = N2+H 6.310E11 0.5 0.0 ! U 1.0 (est.) [92MER/CHA] ! N+NH2 = N2+H+H 6.9265E13 0.00 0.0 ! B/U 0.3 (est.) [91MER/CHA] ! N+NNH = NH+N2 3.16E13 0.00 8.314 ! U 1.0 (est.) [91MER/CHA] ! ! N+CN => C+N2 1.81E14 0.00 0.0 ! B 1.0 300-2500 [94BAU/COB] ! C+N2 => N+CN 5.24E13 0.00 187.90 ! B 0.2 2000-5000 [94BAU/COB] ! N+H2CN = N2+CH2 2.00E13 0.00 0.0 ! S 1.0 (est.) [89MIL/BOW] ! ! N+NCO = NO+CN 2.77E18 -0.99 72.25 ! S 1.0 derived from reverse reaction ! ! N+NCO = N2+CO 1.99E13 0.00 0.00 ! B 0.5 1700 [94BAU/COB] ! ! NH+NH=>(N2+2H)(NH2+N)(N2H2) NH+NH = N2+H+H 5.13E13 0.00 0.0000 ! E/U 0.3 2070-2730 [89MER/CHA] ! ! NH+NH2 = N2H2+H 1.51E15 -0.5 0.0 ! E 0.5 (est.) 2200-2800 [90DAV/KOH] ! NH+NNH = N2+NH2 2.00E11 0.5 8.31 ! U 1.0 [91MER/CHA] ! ! NH+M = N+H+M 7.571E14 0.00 315.93 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for Ar, the original data ! NH+M = N+H+M 2.63E14 0.00 315.93 ! E 0.7 (est.) 3140 - 3320 [89MER/CHA] ! ! ! ! NH2+NH2=>(N2H2+H2)(NH3+H)(N2H3+H)(N2H4) NH2+NH2 = N2H2+H2 3.98E13 0.00 49.88 ! U 1.0 [91MER/CHA] ! NH2+NH2 = NH3+NH 5.00E13 0.00 41.84 ! E 1.0 (est.) 2200-2800 [90DAV/KOH] ! ! NH2+M = NH+H+M 7.906E23 -2.0 382.40 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data, ! NH2+M = NH+H+M 3.16E23 -2.0 382.40 ! B 1.0 (est.) [91MER/CHA] ! ! NH2+NNH = N2+NH3 1.00E13 0.00 0.0 ! U 1.0 (est.) [92MER/CHA] ! ! NH2+HNO = NH3+NO 5.01E11 0.5 4.16 ! U 1.0 (est.) [84HAN/SAL] ! ! ! NNH = N2+H 3.000E+8 0.00 0.00 DUPLICATE ! remove the above DUPLICATE statement if using CHEMKIN III NNH+M = N2+H+M 2.500E13 0.50 12.80 CH4/3./ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ DUPLICATE ! remove the above DUPLICATE statement if using CHEMKIN III ! scaled for N2, the original data, !NNH+M = N2+H+M 1.000E13 0.50 12.80 ! ! U 1.0 (est.) estimated ! ! ! NNH+O2=>(N2O+H)(N2+HO2) NNH+O2 = N2+HO2 5.0e12 0.00 0. ! S 1.0 (est.) ? taken from GRI2.11 ! ! ! ! N2H3+M=>(N2H2+H+M)(NH2+NH+M) N2H3+M = N2H2+H+M 2.50E16 0.00 207.85 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data, ! N2H3+M = N2H2+H+M 1.00E16 0.00 207.85 ! ! U 1.0 (est.) [91MER/CHA] N2H3+M = NH2+NH+M 2.50E16 0.00 174.60 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data, ! N2H3+M = NH2+NH+M 1.00E16 0.00 174.60 ! ! U 1.0 (est.) [91MER/CHA] ! ! ! HNO+M = H+NO+M 5.09E16 0.00 203.69 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for Ar, the original data, ! HNO+M = H+NO+M 1.78E16 0.00 203.69 ! ! B 0.5 ([91TSA/HER]) [84HAN/SAL] ! ! H2CN+M = HCN+H+M 7.50E14 0.00 92.05 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for N2, the original data, ! H2CN+M = HCN+H+M 3.00E14 0.00 92.05 ! ! U 1.0 ? [89MIL/BOW] ! ! NCO+M = N+CO+M 2.914E15 0.00 195.38 CH4/3.0/ H2O/6.5/ CO2/1.5/ CO/0.75/ O2/0.4/ N2/0.4/ AR/0.35/ ! scaled for Ar, the original data, ! NCO+M = N+CO+M 1.02E15 0.00 195.38 ! B 0.4 1450-2600 [92BAU/COB], Ar bath gas ! ! H2O+CH = CH2O+H 5.720E+12 0.00 -3.16 ! B 1.0 300-1000 [92BAU/COB] ! not part of the nitrogen mechanism, but a reaction not included in the ! original methane oxidation mechanism that was found to be important in ! predicting NO concentrations in some experimental conditions ! END !============================================================================ ! ! ! Data bases: ! ! NIST ! Mallard WG, Westley F, Herron JT, Hampson RF, Fizzell DH ! NIST Chemical Kinetics Database, ver 6.0 ! NIST Standard Reference Data, Gaithersburg, MD (1994) ! ! LEEDS ! Baulch DL ! Reaction Kinetics Database ! School of Chemistry, The University of Leeds ! ! ! Literature ! ! ! [92BAU/COB] ! Baulch DL, Cobos CJ, Cox RA, Esser C, Frank P, Just Th, Kerr JA, Pilling MJ, ! Troe J, Walker RW and Warnatz J ! J.Phys.Chem.Ref.Data 21,411(1992) ! ! [94BAU/COB] ! Baulch DL, Cobos CJ, Cox RA, Frank P, Hayman G, Just TH, Kerr JA, Murrels T ! Pilling MJ, Troe J, Walker RW, Warnatz J ! Combust.Flame 98,59-79(1994) ! ! ! ! [86GLA/MIL] ! Glarborg P, Miller JA and Kee RJ ! Combust Flame 65,177(1986) ! ! [92MER/CHA] ! Mertens JD, Chang AY, Hanson RK and Bowman CT ! Int.J.Chem.Kinet., 24,279-295(1992) ! ! [89BOZ/DEA] ! Bozzelli JW and Dean AM ! J.Phys.Chem., 93,1058(1989) ! ! [88PER] ! Perry RA ! Proceedings of the 22nd Symposium (Int.) on Combustion ! The Combustion Institute, Pittsburgh, 1988, p.913 ! ! [87FUJ/KAK] ! Fujii N, Kakuda T, Takeishi N and Miyama H ! J.Phys.Chem., 91,2144(1987) ! ! [89MIL/BOW] ! Miller JA and Bowman CT ! Prog.Energy Combust.Sci., 15,287(1989) ! ! [86MIC/SUT] ! Michael JV, Sutherland JW and Klemm RB ! J.Phys.Chem., 90,497(1986) ! ! [91MER/CHA] ! Mertens JD, Chang AY, Hanson RK and Bowman CT ! Int.J.Chem.Kinet., 23,173-196(1991) ! ! [91MIL/BOW] ! Miller JA and Bowman CT ! Int.J.Chem.Kinet., 23,289-313(1991) ! ! [91DEA/HAN] ! Dean AJ, Hanson RK amd Bowman CT ! J.Phys.Chem., 95,3180-3189(1991) ! ! [84HAN/SAL] ! Hanson RK and Salimian S ! Combustion Chemistry, W.C. Gardiner,Jr., Ed., Springer-Verlag, 1984, Chap. 6 ! ! [90ATA/WOL] ! Atakan B, Wolfum J and Weller R ! Ber.Bunsenges.Phys.Chem., 94,1372(1990) ! ! [89BUL/IOF2] ! Bulatov VP, Ioffe AA Lozovsky VA and Sarkinov OM ! Chem.Phys.Lett., 161,141-146(1989) ! ! [84SAR/CHE] ! Sarkisov OM, Cheskis SG, Nadtochenko VA, Sveridenkov EA and Vadeneev VI ! Arch.Combust., 4,111(1984) ! ! [82CLY/ONO] ! Clyne MAA and Ono Y ! Chem.Phys., 69,381(1982) ! ! [57KIS/VOL] ! Kistiakovsky GB and Volpi GG ! J.Chem.Phys., 27,1141(1957) ! ! [86HAR/WHY] ! Harrison JA, White AR and Phillips LF ! Chem.Phys.Lett., 129,346(1986) ! ! [89BUL/IOF] ! Bulatov VP, Ioffe AA Lozovsky VA and Sarkinov OM ! Chem.Phys.Lett., 159,171(1989) ! ! [87MAR/FON] ! Marshall P, Fontijn A and Melius CF ! J.Chem.Phys., 86,5540(1987) ! ! [91ZUE/STA4] ! Zuev AP and Starikovskii AYu ! Khim.Fiz., 10,347-760(1991) ! ! [90KO/MAR] ! Ko T, Marshall P and Fontijn A ! J.Phys.Chem., 94,1401(1990) ! ! [86FUJ/UCH] ! Fujii N, Uchida S, Sato H, Fujimoto S and Miyama H ! Bull.Chem.Soc.Jpn., 59,3431(1986) ! ! [79PHI] ! Phillips LF ! Combust.Flame, 35,233(1979) ! ! [89ZAB/LIN] ! Zabarnik S and Lin MC ! Chem.Phys., 134,185(1989) ! ! [84SZE/HAN4] ! Proceedings of the 20th Symposium (Int.) on Combustion ! The Combustion Institute, Pittsburgh, 1984, p.647 ! ! [90WU/WAN] ! Wu CH, Wang HT, Lin MC and Fifer RA ! J.Phys.Chem., 94,3344(1990) ! ! [81MES/FIL] ! Messing I, Filseth SV, Sadowski CM and Carrington T ! J.Chem.Phys., 74,3874(1981) ! ! [89MAR/NES] ! Marston G, Nesbitt FL, Nava DF, Payne WA and Stief LJ ! J.Phys.Chem., 93,5769(1989) ! ! [95BOZ/DEA] ! Bozzelli JW and Dean AM ! Int.J.Chem.Kinet., 27,1097-1109(1995) ! ! [72SMI] ! Smith MY ! Combust.Flame, 18,293(1972) ! ! [79YAM] ! Yamashita T ! 70,4248(1979) ! ! [94GLA/DAM] ! Glarborg P, Dam-Johansen K, Miller JA, Kee RJ and Coltrin ME ! Int.J.Chem.Kinet., 26,421-436(1994) ! ! [86KIM/HAN] ! Kimball-Linne MA and Hanson RK ! Combust.Flame 64,337(1986) ! ! [85HIG/KUR] ! Higashihara T, Kuroda H, Saito K and Murakami I ! Combust.Flame 61,167(1985) ! ! [96HAR/SMI] ! Harrington JE, Smith GP, Berg PA, Noble AR, Jeffries JB and Crosley DR ! Proceedings of the 26th Symposium (Int.) on Combustion ! The Combustion Institute, Pittsburgh, 1996, p. ! ! [67AVR/KRA] ! Avramenko,L.I.; Krasnen'kov,V.M. ! Reactions of nitrogen atoms communication 6. ! Rate constant and mechanism of the elementary reaction of ! nitrogen atoms with carbon dioxide ! Bull. Acad. Sci. USSR Div. Chem. Sci. (Engl. Transl.) , (1967) ! ! [85THI/ROT] ! Thielen, K.; Roth, P. ! Resonance absorption measurements of N and O atoms ! in high temperature NO dissociation and formation kinetics ! Symp. Int. Combust. Proc. 20, 685 (1985) ! ! [96PAR/LIN] ! Park J., Lin M.C., J.Phys.Chem., 100, 3317-3319 (1996) ! ! [89FUJ/SAG] ! Fujii N., Sagawai S., Sato T., Nosaka Y., Miyama H. ! J.Phys.Chem., 93, 5474 (1989) ! ! [86ROT/LOU] ! Roth P., Louge M.Y., Hanson R.K. ! Combustion and Flame 64, 167 (1989) ! ! [91TSA/HER] ! Tsang W., Herron J.T. ! J.Phys.Chem.Ref.Data 20, 609-663 (1991) ! ! [71GEH/HOY] ! von Gehring M., Hoyermann K., Wagner H.Gg., Wolfum J. ! Ber.Bunsenges.Phys.Chem., 75, 1287 (1971) ! ! ! [94DOB/BER] ! Dobe S, Berces T, Temps F, Wagner HGg, Ziemer H ! J.Phys.Chem., 98, 9792-9800(1994) !