! generator: yaml2ck
! cantera-version: 3.0.0a4
! date: Mon, 24 Jun 2024 09:32:07 +0200
! input-files: [‘Z79_nC7H16_20220322.yaml’]
!
! ############################################################# n-C7H16 mechanism
! Developed by N. Zettervall FOI, Sweden, 2022-03-22 FOI Report No: FOI-D–1157–SE
! #############################################################

ELEM
H O C N
END

SPECIES
NC7H16
C7H15
C7H15O2
C7H14OOH
C7H14
C7ket
OOC7H14OOH
C5H11CO ! 2/29/96
C2H5 ! ethylradicIU1/07
C2H4
C2H3 ! VinylRadiATcT/A
C2H2 ! acetyleneg1/91
C2H
CH2 ! SINGLETIU3/03
CH
CH4 ! RRHOg8/99
CH3
CH3O ! METHOXYRADIU1/03
CH2O ! Formaldehydeg8/88
HCO
CO
CO2
O2 ! REFELEMENTRUS89
N2 ! REFELEMENTG8/02
H2O
H
O
OH ! HYDROXYLRADIIU3/03
H2 ! REFELEMENTtpis78
HO2
H2O2
END

THERMO ALL
200.000 1000.000 6000.000

NC7H16 C 7H 16 G300.000 3500.000 1800.000 1
3.10696120E+01 1.73458864E-02-4.57663866E-07-1.06280964E-09 1.59098857E-13 2
-3.76541592E+04-1.40920498E+02-2.76912812E+00 9.25430866E-02-6.31219974E-05 3
2.21462028E-08-3.06437509E-12-2.54722127E+04 4.22218230E+01 4
C7H15 C 7H 15 G300.000 3500.000 1800.000 1
1.58938298E+01 4.32851195E-02-1.83429598E-05 3.81524631E-09-3.18291961E-13 2
-8.33589206E+03-5.34387877E+01-1.03213606E+00 8.08983770E-02-4.96873411E-05 3
1.54242764E-08-1.93065725E-12-2.24254435E+03 3.81680706E+01 4
C7H15O2 C 7H 15O 2 G300.000 3500.000 1780.000 1
2.68006146E+01 3.35780867E-02-1.17982179E-05 1.89992230E-09-1.16218735E-13 2
-2.33388920E+04-1.06550436E+02 1.92333992E+00 8.94820746E-02-5.89083201E-05 3
1.95441553E-08-2.59434135E-12-1.44825822E+04 2.78126029E+01 4
C7H14OOH C 7H 15O 2 G300.000 3500.000 1790.000 1
2.73219585E+01 3.55870996E-02-1.24650774E-05 2.00089265E-09-1.21997682E-13 2
-4.84634178E+04-1.12262056E+02 1.16215154E+00 9.40447688E-02-6.14519510E-05 3
2.02455383E-08-2.67013255E-12-3.90982069E+04 2.91745387E+01 4
C7H14 C 7H 14 G300.000 3500.000 1800.000 1
1.82668105E+01 3.59607889E-02-1.37346402E-05 2.52229049E-09-1.85248240E-13 2
-1.87497345E+04-6.92309266E+01-1.22797310E+00 7.92825302E-02-4.98360912E-05 3
1.58931983E-08-2.04231877E-12-1.17316124E+04 3.62789089E+01 4
C7ket C 7H 14O 3 G300.000 3500.000 1670.000 1
2.27584121E+01 4.25741258E-02-1.77950010E-05 3.55398723E-09-2.80791799E-13 2
-5.95329656E+04-8.19251638E+01 2.24997334E+00 9.16961348E-02-6.19165659E-05 3
2.11673864E-08-2.91752820E-12-5.26831470E+04 2.75334100E+01 4
OOC7H14OOH C 7H 15O 4 G300.000 3500.000 1690.000 1
2.24694069E+01 4.29307086E-02-1.68910162E-05 3.18431082E-09-2.38592446E-13 2
-4.58962940E+04-7.93472401E+01 2.87430503E+00 8.93096479E-02-5.80557552E-05 3
1.94228666E-08-2.64074567E-12-3.92731495E+04 2.54699082E+01 4
C5H11CO C 6H 11O 1 G300.000 5000.000 1000.000 1
1.94783812E+01 2.50466029E-02-8.54861346E-06 1.32557944E-09-7.68503296E-14 2
-2.07923937E+04-7.21995578E+01 2.14479069E+00 6.17863563E-02-3.74134690E-05 3
1.13283795E-08-1.36917698E-12-1.43451172E+04 2.23128045E+01 4
C2H5 C 2H 5 G200.000 6000.000 1000.000 1
4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2
1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3
-5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 4
C2H4 C 2H 4 G200.000 6000.000 1000.000 1
3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2
4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3
-6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 4
C2H3 C 2H 3 G200.000 6000.000 1000.000 1
4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2
3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3
-3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 4
C2H2 C 2H 2 G200.000 6000.000 1000.000 1
4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2
2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3
2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 4
C2H C 2H 1 G200.000 6000.000 1000.000 1
3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2
6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3
2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 4
CH2 C 1H 2 G200.000 6000.000 1000.000 1
3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2
5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3
-6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 4
CH C 1H 1 G200.000 6000.000 1000.000 1
2.52093690E+00 1.76536390E-03-4.61476600E-07 5.92896750E-11-3.34745010E-15 2
7.09948780E+04 7.40518290E+00 3.48975830E+00 3.24321600E-04-1.68997510E-06 3
3.16284200E-09-1.40618030E-12 7.06607550E+04 2.08428410E+00 4
CH4 C 1H 4 G200.000 6000.000 1000.000 1
1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2
-1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3
-4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00 4
CH3 C 1H 3 G200.000 6000.000 1000.000 1
2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2
1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3
-6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 4
CH3O C 1H 3O 1 G200.000 6000.000 1000.000 1
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2
3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3
-4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 4
CH2O C 1H 2O 1 G200.000 6000.000 1000.000 1
3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2
-1.44922756E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3
-3.79285237E-08 1.31772641E-11-1.43227879E+04 6.02798058E-01 4
HCO C 1H 1O 1 G200.000 6000.000 1000.000 1
3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2
3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3
-1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 4
CO C 1O 1 G200.000 6000.000 1000.000 1
3.04848590E+00 1.35172810E-03-4.85794050E-07 7.88536440E-11-4.69807460E-15 2
-1.42661170E+04 6.01709770E+00 3.57953350E+00-6.10353690E-04 1.01681430E-06 3
9.07005860E-10-9.04424490E-13-1.43440860E+04 3.50840930E+00 4
CO2 C 1O 2 G200.000 6000.000 1000.000 1
4.63651110E+00 2.74145690E-03-9.95897590E-07 1.60386660E-10-9.16198570E-15 2
-4.90249040E+04-1.93489550E+00 2.35681300E+00 8.98412990E-03-7.12206320E-06 3
2.45730080E-09-1.42885480E-13-4.83719710E+04 9.90090350E+00 4
O2 O 2 G200.000 6000.000 1000.000 1
3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2
-1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
N2 N 2 G200.000 6000.000 1000.000 1
2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2
-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3
2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 4
H2O H 2O 1 G200.000 6000.000 1000.000 1
2.67703890E+00 2.97318160E-03-7.73768890E-07 9.44335140E-11-4.26899910E-15 2
-2.98858940E+04 6.88255000E+00 4.19863520E+00-2.03640170E-03 6.52034160E-06 3
-5.48792690E-09 1.77196800E-12-3.02937260E+04-8.49009010E-01 4
H H 1 G200.000 6000.000 1000.000 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
2.54736600E+04-4.46682850E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 2.54736600E+04-4.46682850E-01 4
O O 1 G200.000 6000.000 1000.000 1
2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2
2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
OH H 1O 1 G200.000 6000.000 1000.000 1
2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2
3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3
-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4
H2 H 2 G200.000 6000.000 1000.000 1
2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2
-8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
HO2 H 1O 2 G200.000 5000.000 1000.000 1
4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2
3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3
-2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 4
H2O2 H 2O 2 G200.000 6000.000 1000.000 1
4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2
-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3
-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00 4
END

REACTIONS CAL/MOLE MOLE
NC7H16 => 3 C2H4 + CH4 300000000000.0 1.5 58000.0
NC7H16 + O2 => C7H15 + HO2 2000000000000000.2 0.0 50150.0
NC7H16 + OH => C7H15 + H2O 30000000.000000004 1.85 58.5
H + NC7H16 => C7H15 + H2 200000000.00000003 2.0 2500.0
HO2 + NC7H16 => C7H15 + H2O2 212000000000000.03 0.0 17690.0
C7H15 + O2 => C7H15O2 200000000000.00003 0.0 4500.0
C7H15O2 => C7H14OOH 55100000000000.0 0.0 19000.0
C7H14OOH + O2 => OOC7H14OOH 200000000000.00003 0.0 0.0
OOC7H14OOH => C7ket + OH 89100000000.0 0.0 17000.0
C7ket => C5H11CO + CH2O + OH 1.98e+16 0.0 41000.0
C5H11CO + O2 => C2H4 + C2H5 + CH + CO + HO2 31600000000000.004 0.0 10000.0
C7H15 + O2 => C7H14 + HO2 316000000000.00006 0.0 7800.0
C7H14 + O2 => 2 C2H4 + CH2 + 2 CH2O 31600000000000.004 0.0 10000.0
C7H15 => 2 C2H4 + C2H5 + CH2 40000000000000.0 0.0 30710.0
C2H5 + M => C2H4 + H + M 1000000000000000.1 0.0 30000.0
C2H4 + H + M => C2H5 + M 41700000000.00001 0.0 11030.0
C2H5 + H => 2 CH3 120000000000000.02 0.0 0.0
C2H4 => C2H3 + H 3000000000000.0 0.0 41000.0
C2H4 + H => C2H5 17000000000000.004 1.0 8000.0
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
C2H3 => C2H + H2 5000000000000.0 0.0 44000.0
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 185000000000000.03 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 1.6000000000000003e+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 20900.0
CH4 (+M) => CH3 + H (+M) 630000000000000.0 0.0 104000.0
LOW /1.0000000000000002e+17 0.0 86000.0/
CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ NC7H16/3.000E+00/ O2/4.000E-01/
CH3 + H (+M) => CH4 (+M) 5200000000000.001 0.0 -1310.0
LOW /825000000000000.1 0.0 -19310.0/
CH4/6.500E+00/ CO/7.500E-01/ CO2/1.500E+00/ H2/1.000E+00/ H2O/6.500E+00/ N2/4.000E-01/ NC7H16/3.000E+00/ 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
CO2 + M => CO + O + M 10000000000.000002 0.0 45500.0
END

TRANSPORT
NC7H16 2 459.980 6.310 0.000 0.000 1.000
C7H15 2 459.980 6.310 0.000 0.000 1.000
C7H15O2 2 559.980 6.310 0.000 0.000 1.000
C7H14OOH 2 559.980 6.310 0.000 0.000 1.000
C7H14 2 459.980 6.310 0.000 0.000 1.000
C7ket 2 559.980 6.310 0.000 0.000 1.000
OOC7H14OOH 2 559.980 6.310 0.000 0.000 1.000
C5H11CO 2 498.600 6.009 2.000 0.000 1.000
C2H5 2 252.300 4.302 0.000 0.000 1.500
C2H4 2 280.800 3.971 0.000 0.000 1.500
C2H3 2 209.000 4.100 0.000 0.000 1.000
C2H2 1 209.000 4.100 0.000 0.000 2.500
C2H 1 209.000 4.100 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