! generator: yaml2ck
! cantera-version: 3.0.0a4
! date: Mon, 24 Jun 2024 11:49:51 +0200
! input-files: [‘Z65.yaml’]
!
! ############################################################# JP-5 (C12H23) mechanism
! Developed by N. Zettervall FOI, Sweden Zettervall, N., Fureby, C., & Nilsson, E. J.
! K. (2016). Small skeletal kinetic mechanism for kerosene combustion.
! Energy & Fuels, 30(11), 9801-9813. #############################################################

ELEM
H O C N
END

SPECIES
C12H23 C2H5 C2H4 C2H3 C2H2 C2H CH2 CH CH4 CH3 CH3O CH2O HCO CO CO2
O2 N2 H2O H O OH H2 HO2 H2O2
END

THERMO ALL
200.000 1000.000 5000.000

C12H23 C 12H 23 G273.150 5000.000 1000.000 1
2.48802010E+01 7.82500480E-02-3.15509730E-05 5.78789000E-09-3.98279680E-13 2
-3.85088370E+04-9.55682400E+01 2.08692170E+00 1.33149650E-01-8.11574520E-05 3
2.94092860E-08-6.51952130E-12-3.13109660E+04 2.54423050E+01 4
C2H5 C 2H 5 G300.000 5000.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H4 C 2H 4 G300.000 5000.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H3 C 2H 3 G300.000 5000.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H2 C 2H 2 G300.000 5000.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H C 2H 1 G300.000 5000.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
CH2 C 1H 2 G200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH C 1H 1 G200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH4 C 1H 4 G300.000 5000.000 1000.000 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
CH3 C 1H 3 G300.000 5000.000 1000.000 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
CH3O C 1H 3O 1 G300.000 3000.000 1000.000 1
3.77080000E+00 7.87149700E-03-2.65638400E-06 3.94443100E-10-2.11261600E-14 2
1.27832500E+02 2.92957500E+00 2.10620400E+00 7.21659500E-03 5.33847200E-06 3
-7.37763600E-09 2.07561100E-12 9.78601100E+02 1.31521800E+01 4
CH2O C 1H 2O 1 G300.000 5000.000 1000.000 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
HCO C 1H 1O 1 G300.000 5000.000 1000.000 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
CO C 1O 1 G300.000 5000.000 1000.000 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 C 1O 2 G300.000 5000.000 1000.000 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
O2 O 2 G300.000 5000.000 1000.000 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
N2 N 2 G300.000 5000.000 1000.000 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
H2O H 2O 1 G300.000 5000.000 1000.000 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
H H 1 G300.000 5000.000 1000.000 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
O O 1 G300.000 5000.000 1000.000 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 G300.000 5000.000 1000.000 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
H2 H 2 G300.000 5000.000 1000.000 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
HO2 H 1O 2 G300.000 5000.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 H 2O 2 G300.000 5000.000 1000.000 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
END

REACTIONS CAL/MOLE MOLE
C12H23 + OH => 6 C2H4 + O 1995300000.0000005 1.0 8941.9
C12H23 => C2H3 + 5 C2H4 300000000000.0 1.5 60000.0
C12H23 + H => 6 C2H4 30000000000.000004 0.0 5000.0
C2H4 + H + M => C2H5 + M 41700000000.00001 0.0 11030.0
C2H5 + H => 2 CH3 31600000000000.004 0.0 0.0
C2H4 => C2H3 + H 1000000000000.0 0.0 50000.0
C2H4 + H => C2H5 1000000000000.0001 1.0 11500.0
C2H4 + O => CH3 + HCO 3310000000000.0005 0.0 1130.0
CH3 + HCO => C2H4 + O 158000000000.00003 0.0 25000.0
C2H4 + OH => C2H3 + H2O 4790000000000.001 0.0 1230.0
C2H3 + H2O => C2H4 + OH 1200000000000.0002 0.0 14000.0
C2H4 + CH3 => C2H3 + CH4 10000000000000.002 0.0 13000.0
C2H3 + CH4 => C2H4 + CH3 30200000000000.004 0.0 12580.0
C2H2 + H + M => C2H3 + M 123000000000.00003 1.0 10360.0
C2H3 + H => C2H2 + H2 20000000000000.004 0.0 2500.0
C2H + H + M => C2H2 + M 1100000000.0000002 1.0 770.0
C2H2 + H => C2H + H2 200000000000000.03 0.0 19000.0
C2H2 + OH => C2H + H2O 8000000000000.001 0.0 5000.0
C2H + H2O => C2H2 + OH 5370000000000.001 0.0 16360.0
C2H2 + O => C2H + OH 3240000000000000.5 0.6 12000.0
C2H + OH => C2H2 + O 295000000000000.06 0.6 910.0
C2H + O2 => CO + HCO 10000000000000.002 0.0 6500.0
CO + HCO => C2H + O2 8510000000000.002 0.0 138400.0
H + O2 => O + OH 275000000000000.06 0.0 16800.0
O + OH => H + O2 14000000000000.002 0.0 690.0
H2 + O => H + OH 18000000000.000004 1.0 8826.0
H + OH => H2 + O 8000000000.000001 1.0 6760.0
H2 + OH => H + H2O 1170000000.0000002 1.3 3626.0
H + H2O => H2 + OH 7000000000.000001 1.3 18588.0
2 OH => H2O + O 600000000.0000001 1.3 0.0
H2O + O => 2 OH 5900000000.000001 1.3 17029.000000000004
H + O2 + M => HO2 + M 1.2000000000000003e+18 -0.8 0.0
CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/
H + HO2 => 2 OH 150000000000000.03 0.0 1004.0
H + HO2 => H2 + O2 25000000000000.004 0.0 699.9999999999999
HO2 + OH => H2O + O2 20000000000000.004 0.0 1000.0
CO + OH => CO2 + H 15100000.000000004 1.3 -758.0
CO2 + H => CO + OH 1570000000.0000002 1.3 19200.0
CH4 (+M) => CH3 + H (+M) 630000000000000.0 0.0 104000.0
LOW /1.0000000000000002e+17 0.0 86000.0/
C12H23/3.000E+00/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/
CH3 + H (+M) => CH4 (+M) 5200000000000.001 0.0 -1310.0
LOW /825000000000000.1 0.0 -19310.0/
C12H23/3.000E+00/ CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ O2/4.000E-01/
CH4 + H => CH3 + H2 22000.000000000004 3.0 8750.0
CH3 + H2 => CH4 + H 957.0000000000002 3.0 8750.0
CH4 + OH => CH3 + H2O 1600000.0000000002 2.1 2460.0
CH3 + H2O => CH4 + OH 302000.00000000006 2.1 17422.0
CH3 + O => CH2O + H 68000000000000.016 0.0 0.0
CH2O + H => H2 + HCO 50000000000000.01 0.0 3991.0
CH2O + OH => H2O + HCO 120000000000000.02 0.0 1100.0
H + HCO => CO + H2 40000000000000.01 0.0 0.0
HCO + M => CO + H + M 160000000000000.03 0.0 14700.0
CH3 + O2 => CH3O + O 50000000000000.01 0.0 25652.0
CH3O + H => CH2O + H2 20000000000000.004 0.0 0.0
CH3O + M => CH2O + H + M 24000000000000.004 0.0 28812.0
2 HO2 => H2O2 + O2 80000000000000.02 0.0 0.0
H2O2 + M => 2 OH + M 1.3000000000000002e+17 0.0 45500.0
2 OH + M => H2O2 + M 986000000000000.2 0.0 -5070.0
H2O2 + OH => H2O + HO2 10000000000000.002 0.0 1800.0
H2O + HO2 => H2O2 + OH 28600000000000.004 0.0 32790.0
H + OH + M => H2O + M 2.2000000000000004e+22 -2.0 0.0
2 H + M => H2 + M 1.8000000000000003e+18 -1.0 0.0
CH3 + OH => CH2 + H2O 7600000.000000002 2.0 5000.0
CH2 + O => CO + H2 30000000000000.004 0.0 0.0
CH2 + OH => CH + H2O 40000000.00000001 2.0 3000.0
CH + O => CO + H 57000000000000.01 0.0 0.0
CH + OH => H + HCO 30000000000000.004 0.0 0.0
CH + O2 => HCO + O 33000000000000.004 0.0 0.0
CH + CO2 => CO + HCO 84000000000000.02 0.0 200.0
END

TRANSPORT
C12H23 2 266.800 4.980 0.000 0.000 1.000
C2H5 2 247.500 4.350 0.000 0.000 1.500
C2H4 2 238.400 3.496 0.000 0.000 1.500
C2H3 2 265.300 3.721 0.000 0.000 1.000
C2H2 1 265.300 3.721 0.000 0.000 2.500
C2H 1 265.300 3.721 0.000 0.000 2.500
CH2 1 144.000 3.800 0.000 0.000 0.000
CH 1 80.000 2.750 0.000 0.000 0.000
CH4 2 141.400 3.746 0.000 2.600 13.000
CH3 1 144.000 3.800 0.000 0.000 0.000
CH3O 2 417.000 3.690 1.700 0.000 2.000
CH2O 2 498.000 3.590 0.000 0.000 2.000
HCO 2 498.000 3.590 0.000 0.000 0.000
CO 1 98.100 3.650 0.000 1.950 1.800
CO2 1 244.000 3.763 0.000 2.650 2.100
O2 1 107.400 3.458 0.000 1.600 3.800
N2 1 97.530 3.621 0.000 1.760 4.000
H2O 2 572.400 2.605 1.844 0.000 4.000
H 0 145.000 2.050 0.000 0.000 0.000
O 0 80.000 2.750 0.000 0.000 0.000
OH 1 80.000 2.750 0.000 0.000 0.000
H2 1 38.000 2.920 0.000 0.790 280.000
HO2 2 107.400 3.458 0.000 0.000 1.000
H2O2 2 107.400 3.458 0.000 0.000 3.800
END