##############################################################
#
# C12H23-air mechanism
# Developed by N. Zettervall, FOI, 2019-06-18
#
# Zettervall, N., Fureby, C., & Nilsson, E. J. K.
# (2020). A reduced chemical kinetic reaction
# mechanism for kerosene-air combustion. Fuel, 269, 117446.
#
##############################################################

units(length = “cm”, time = “s”, quantity = “mol”, act_energy = “cal/mol”)

ideal_gas(name = “gas”,
elements = ” H O C N “,
species = “”” C12H23 C12H22 C12H22O2 C12H22O C12H22O2H
C12H21OOH C12H21 C12ket OOC12H21OOH C5H11CO
CH3CO CH3O2 CH3OH CH3CHO CH3O2H
C2H4O C2H6 C2H5 C2H4 C2H3 C2H2 C2H CH2 CH
CH4 CH3 CH3O CH2O HCO CO CO2
O2 N2 H2O H O OH H2 HO2 H2O2″””,
reactions = “all”,
transport = “Mix”,
initial_state = state(temperature = 300.0,
pressure = OneAtm) )

#######################################################################################

#
# C12HX
#

species(name=’C12H23′,
atoms=’H:23 C:12′,
thermo=(NASA([273.15, 1000.00],
[ 2.08692170E+00, 1.33149650E-01, -8.11574520E-05,
2.94092860E-08, -6.51952130E-12, -3.13109660E+04,
2.54423050E+01]),
NASA([1000.00, 5000.00],
[ 2.48802010E+01, 7.82500480E-02, -3.15509730E-05,
5.78789000E-09, -3.98279680E-13, -3.85088370E+04,
-9.55682400E+01])),
transport = gas_transport(
geom = “nonlinear”,
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00),
note = “L 4/85”
)

species(name=u’C12H22′,
atoms=’H:22 C:12′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

species(name=u’C12H22O2′,
atoms=’H:22 C:12 O:2′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

species(name=u’C12H22O’,
atoms=’H:22 C:12 O:1′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

species(name=u’C12H22O2H’,
atoms=’H:23 C:12 O:2′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

#Same as C12H22O2H
species(name=u’C12H21OOH’,
atoms=’H:22 C:12 O:2′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

#Same as C12H22O2H
species(name=u’OOC12H21OOH’,
atoms=’H:22 C:12 O:4′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

#Same as C12H22O2H
species(name=u’C12ket’,
atoms=’H:21 C:12 O:3′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

#Same as C12H22
species(name=u’C12H21′,
atoms=’H:21 C:12′,
thermo=(NASA([298.15, 1000.00],
[ 2.72033532E+00, 1.26724515E-01, -5.65612605E-05,
-6.33058878E-09, 9.83998571E-12, -4.24023647E+04,
3.24602457E+01]),
NASA([1000.00, 5000.00],
[ 3.17282625E+01, 6.57676191E-02, -2.47588062E-05,
4.36737771E-09, -2.92802346E-13, -5.21805961E+04,
-1.23815892E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’1,12T5/09′)

#Data from Chang 2015
species(name=u’C5H11CO’,
atoms=’H:11 C:6 O:1′,
thermo=(NASA([300.00, 1000.00],
[ 2.14479069E+00, 6.17863563E-02, -3.74134690E-05,
1.13283795E-08, -1.36917698E-12, -1.43451172E+04,
2.23128045E+01]),
NASA([1000.00, 5000.00],
[ 1.94783812E+01, 2.50466029E-02, -8.54861346E-06,
1.32557944E-09, -7.68503296E-14, -2.07923937E+04,
-7.21995578E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.009,
well_depth=498.6,
dipole=2.0,
rot_relax=1.0),
note=u’2/29/96′)

#
# CH3X
#

#20181004
species(name=u’CH3OH’,
atoms=’H:4 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05,
-7.58372926E-08, 2.80427550E-11, -2.56119736E+04,
-8.97330508E-01]),
NASA([1000.00, 6000.00],
[ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06,
5.77448016E-10, -3.42182632E-14, -2.60028834E+04,
5.16758693E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
rot_relax=1.0),
note=u’T06/02′)

##Added data, 20181003. Data from LLNL
species(name=u’CH3O2′,
atoms=’H:3 C:1 O:2′,
thermo=(NASA([300.00, 1385.00],
[ 4.26146906E+00, 1.00873599E-02, -3.21506184E-06,
2.09409267E-10, 4.18339103E-14, -6.84394259E+02,
5.16330320E+00]),
NASA([1385.00, 5000.00],
[ 5.95787891E+00, 7.90728626E-03, -2.68246234E-06,
4.13891337E-10, -2.39007330E-14, -1.53574838E+03,
-4.71963886E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
dipole=1.7,
rot_relax=1.0),
note=u’7/13/98therm’)

species(name=u’CH3O2H’,
atoms=’H:4 C:1 O:2′,
thermo=(NASA([300.00, 1390.00],
[ 3.23442817E+00, 1.90129767E-02, -1.13386287E-05,
3.40306653E-09, -4.11830222E-13, -1.77197926E+04,
9.25623949E+00]),
NASA([1390.00, 5000.00],
[ 8.43117091E+00, 8.06817909E-03, -2.77094921E-06,
4.31332243E-10, -2.50692146E-14, -1.96678771E+04,
-1.91170629E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
dipole=1.7,
rot_relax=1.0),
note=u’7/13/98therm’)

#20181003
species(name=u’CH3CO’,
atoms=’H:3 C:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
-1.67575580E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’IU2/03′)

#20181003
species(name=u’CH3CHO’,
atoms=’H:4 C:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05,
-5.74586110E-08, 2.19311120E-11, -2.15728780E+04,
4.10301590E+00]),
NASA([1000.00, 6000.00],
[ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06,
6.83724510E-10, -4.09848630E-14, -2.25931220E+04,
-3.48079170E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’L8/88′)

#
# C2HX
#

species(name=u’C2H4O’,
atoms=’H:4 C:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 2.28758479E+00, 1.97013262E-02, 1.96382662E-06,
-1.94389758E-08, 1.02616778E-11, -1.65373421E+04,
1.41333462E+01]),
NASA([1000.00, 6000.00],
[ 7.49818166E+00, 1.03957000E-02, -3.66891058E-06,
5.85205827E-10, -3.47373827E-14, -1.81643092E+04,
-1.38388104E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’vinylalcoT03/10′)

species(name = “C2H6”,
atoms = ” C:2 H:6 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03,
5.994382880E-05, -7.084662850E-08, 2.686857710E-11,
-1.152220550E+04, 2.666823160E+00] ),
NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02,
-1.002560670E-05, 2.214120010E-09, -1.900028900E-13,
-1.142639320E+04, 1.511561070E+01] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50),
note = “L 8/88”
)

species(name=’C2H5′,
atoms=’H:5 C:2′,
thermo=(NASA([300.00, 1000.00],
[ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05,
-5.99126606E-08, 2.30509004E-11, 1.28416265E+04,
4.70720924E+00]),
NASA([1000.00, 5000.00],
[ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06,
1.75217689E-09, -1.49641576E-13, 1.28575200E+04,
1.34624343E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.35,
well_depth=247.5,
rot_relax=1.5),
note=’000000′)

species(name=’C2H4′,
atoms=’H:4 C:2′,
thermo=(NASA([300.00, 1000.00],
[ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05,
-6.91588753E-08, 2.69884373E-11, 5.08977593E+03,
4.09733096E+00]),
NASA([1000.00, 5000.00],
[ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06,
1.47222923E-09, -1.25706061E-13, 4.93988614E+03,
1.03053693E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.496,
well_depth=238.4,
rot_relax=1.5),
note=’000000′)

species(name=’C2H3′,
atoms=’H:3 C:2′,
thermo=(NASA([300.00, 1000.00],
[ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05,
-3.57657847E-08, 1.47150873E-11, 3.48598468E+04,
8.51054025E+00]),
NASA([1000.00, 5000.00],
[ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06,
1.01763288E-09, -8.62607041E-14, 3.46128739E+04,
7.78732378E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.721,
well_depth=265.3,
rot_relax=1.0),
note=’000000′)

species(name=’C2H2′,
atoms=’H:2 C:2′,
thermo=(NASA([300.00, 1000.00],
[ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05,
2.80152437E-08, -8.50072974E-12, 2.64289807E+04,
1.39397051E+01]),
NASA([1000.00, 5000.00],
[ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06,
4.67412171E-10, -3.61235213E-14, 2.59359992E+04,
-1.23028121E+00])),
transport=gas_transport(geom=’linear’,
diam=3.721,
well_depth=265.3,
rot_relax=2.5),
note=’000000′)

species(name=’C2H’,
atoms=’H:1 C:2′,
thermo=(NASA([300.00, 1000.00],
[ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05,
2.94791045E-08, -1.09331511E-11, 6.68393932E+04,
6.22296438E+00]),
NASA([1000.00, 5000.00],
[ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06,
3.04190252E-10, -1.77232770E-14, 6.71210650E+04,
6.63589475E+00])),
transport=gas_transport(geom=’linear’,
diam=3.721,
well_depth=265.3,
rot_relax=2.5),
note=’000000′)

#
# C1
#

species(name = “CH4”,
atoms = ” C:1 H:4 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 7.787415000E-01, 1.747668000E-02,
-2.783409000E-05, 3.049708000E-08, -1.223931000E-11,
-9.825229000E+03, 1.372219000E+01] ),
NASA( [ 1000.00, 5000.00], [ 1.683479000E+00, 1.023724000E-02,
-3.875129000E-06, 6.785585000E-10, -4.503423000E-14,
-1.008079000E+04, 9.623395000E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.746,
well_depth = 141.4,
polar = 2.6,
rot_relax = 13),
note = “121286”
)

species(name = “CH3O”,
atoms = ” C:1 H:3 O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03,
5.338472000E-06, -7.377636000E-09, 2.075611000E-12,
9.786011000E+02, 1.315218000E+01] ),
NASA( [ 1000.00, 3000.00], [ 3.770800000E+00, 7.871497000E-03,
-2.656384000E-06, 3.944431000E-10, -2.112616000E-14,
1.278325000E+02, 2.929575000E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.69,
well_depth = 417,
dipole = 1.7,
rot_relax = 2),
note = “121686”
)

species(name = “CO2”,
atoms = ” C:1 O:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.275725000E+00, 9.922072000E-03,
-1.040911000E-05, 6.866687000E-09, -2.117280000E-12,
-4.837314000E+04, 1.018849000E+01] ),
NASA( [ 1000.00, 5000.00], [ 4.453623000E+00, 3.140169000E-03,
-1.278411000E-06, 2.393997000E-10, -1.669033000E-14,
-4.896696000E+04, -9.553959000E-01] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.763,
well_depth = 244,
polar = 2.65,
rot_relax = 2.1),
note = “121286”
)

species(name = “CO”,
atoms = ” C:1 O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.262452000E+00, 1.511941000E-03,
-3.881755000E-06, 5.581944000E-09, -2.474951000E-12,
-1.431054000E+04, 4.848897000E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.025078000E+00, 1.442689000E-03,
-5.630828000E-07, 1.018581000E-10, -6.910952000E-15,
-1.426835000E+04, 6.108218000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.65,
well_depth = 98.1,
polar = 1.95,
rot_relax = 1.8),
note = “121286”
)

species(name = “HCO”,
atoms = ” H:1 C:1 O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.898330000E+00, 6.199147000E-03,
-9.623084000E-06, 1.089825000E-08, -4.574885000E-12,
4.159922000E+03, 8.983614000E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.557271000E+00, 3.345573000E-03,
-1.335006000E-06, 2.470573000E-10, -1.713851000E-14,
3.916324000E+03, 5.552299000E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.59,
well_depth = 498),
note = “121286”
)

species(name = “CH2O”,
atoms = ” C:1 H:2 O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 1.652731000E+00, 1.263144000E-02,
-1.888168000E-05, 2.050031000E-08, -8.413237000E-12,
-1.486540000E+04, 1.378482000E+01] ),
NASA( [ 1000.00, 5000.00], [ 2.995606000E+00, 6.681321000E-03,
-2.628955000E-06, 4.737153000E-10, -3.212517000E-14,
-1.532037000E+04, 6.912572000E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.59,
well_depth = 498,
rot_relax = 2),
note = “121286”
)

species(name = “CH3”,
atoms = ” C:1 H:3 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.430443000E+00, 1.112410000E-02,
-1.680220000E-05, 1.621829000E-08, -5.864953000E-12,
1.642378000E+04, 6.789794000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.844052000E+00, 6.137974000E-03,
-2.230345000E-06, 3.785161000E-10, -2.452159000E-14,
1.643781000E+04, 5.452697000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.8,
well_depth = 144),
note = “121286”
)

species(name = “CH2”,
atoms = ” C:1 H:2 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04,
2.794898410E-06, -3.850911530E-09, 1.687417190E-12,
4.600404010E+04, 1.562531850E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03,
-1.408945970E-06, 2.601795490E-10, -1.877275670E-14,
4.626360400E+04, 6.171193240E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.80,
well_depth = 144.00),
note = “L S/93”
)

species(name = “CH”,
atoms = ” C:1 H:1 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04,
-1.688990650E-06, 3.162173270E-09, -1.406090670E-12,
7.079729340E+04, 2.084011080E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04,
1.444456550E-07, -1.306878490E-10, 1.760793830E-14,
7.101243640E+04, 5.484979990E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 2.75,
well_depth = 80.00),
note = “TPIS79”
)

#
# H2-O2
#

species(name = “O2”,
atoms = ” O:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.212936000E+00, 1.127486000E-03,
-5.756150000E-07, 1.313877000E-09, -8.768554000E-13,
-1.005249000E+03, 6.034738000E+00] ),
NASA( [ 1000.00, 5000.00], [ 3.697578000E+00, 6.135197000E-04,
-1.258842000E-07, 1.775281000E-11, -1.136435000E-15,
-1.233930000E+03, 3.189166000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.458,
well_depth = 107.4,
polar = 1.6,
rot_relax = 3.8),
note = “121386”
)

species(name = “N2”,
atoms = ” N:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240000E-03,
-3.963222000E-06, 5.641515000E-09, -2.444855000E-12,
-1.020900000E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487977000E-03,
-5.684761000E-07, 1.009704000E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.621,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4),
note = “121286”
)

species(name = “H2O”,
atoms = ” H:2 O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.386842000E+00, 3.474982000E-03,
-6.354696000E-06, 6.968581000E-09, -2.506588000E-12,
-3.020811000E+04, 2.590233000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.672146000E+00, 3.056293000E-03,
-8.730260000E-07, 1.200996000E-10, -6.391618000E-15,
-2.989921000E+04, 6.862817000E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 2.605,
well_depth = 572.4,
dipole = 1.844,
rot_relax = 4),
note = “20387”
)

species(name = “H”,
atoms = ” H:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547163000E+04, -4.601176000E-01] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
2.547163000E+04, -4.601176000E-01] )
),
transport = gas_transport(
geom = “atom”,
diam = 2.05,
well_depth = 145),
note = “120186”
)

species(name = “O”,
atoms = ” O:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 2.946429000E+00, -1.638166000E-03,
2.421032000E-06, -1.602843000E-09, 3.890696000E-13,
2.914764000E+04, 2.963995000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.542060000E+00, -2.755062000E-05,
-3.102803000E-09, 4.551067000E-12, -4.368052000E-16,
2.923080000E+04, 4.920308000E+00] )
),
transport = gas_transport(
geom = “atom”,
diam = 2.75,
well_depth = 80),
note = “120186”
)

species(name = “OH”,
atoms = ” O:1 H:1 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.637266000E+00, 1.850910000E-04,
-1.676165000E-06, 2.387203000E-09, -8.431442000E-13,
3.606782000E+03, 1.358860000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.882730000E+00, 1.013974000E-03,
-2.276877000E-07, 2.174684000E-11, -5.126305000E-16,
3.886888000E+03, 5.595712000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 2.75,
well_depth = 80),
note = “121286”
)

species(name = “H2”,
atoms = ” H:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298124000E+00, 8.249442000E-04,
-8.143015000E-07, -9.475434000E-11, 4.134872000E-13,
-1.012521000E+03, -3.294094000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04,
-5.633829000E-08, -9.231578000E-12, 1.582752000E-15,
-8.350340000E+02, -1.355110000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 2.92,
well_depth = 38,
polar = 0.79,
rot_relax = 280),
note = “121286”
)

species(name=’HO2′,
atoms=’H:1 O:2′,
thermo=(NASA([300.00, 1000.00],
[ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05,
-2.42763894E-08, 9.29225124E-12, 2.94808040E+02,
3.71666245E+00]),
NASA([1000.00, 5000.00],
[ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07,
1.14246370E-10, -1.07908535E-14, 1.11856713E+02,
3.78510215E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.458,
well_depth=107.4,
rot_relax=1.0),
note=’000000′)

species(name = “H2O2”,
atoms = ” H:2 O:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.388754000E+00, 6.569226000E-03,
-1.485013000E-07, -4.625806000E-09, 2.471515000E-12,
-1.766315000E+04, 6.785363000E+00] ),
NASA( [ 1000.00, 5000.00], [ 4.573167000E+00, 4.336136000E-03,
-1.474689000E-06, 2.348904000E-10, -1.431654000E-14,
-1.800696000E+04, 5.011370000E-01] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.458,
well_depth = 107.4,
rot_relax = 3.8),
note = “120186”
)

################################################################################
#
# Reactions
#
################################################################################

reaction( “C12H23 => 5 C2H4 + C2H3 “, [3.0e+11, 1.5, 70000])
reaction(‘C12H23 + O2 => C12H22 + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘C12H23 + OH => C12H22 + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘C12H23 + H => C12H22 + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘C12H23 + HO2 => C12H22 + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘C12H22 + O2 => C12H22O2’, [2.000000e+11, 0.0, 4500.0])
reaction(‘C12H22O2 => C12H21OOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘C12H21OOH + O2 => OOC12H21OOH’, [2.000000e+11, 0.0, 0.0])
reaction(‘OOC12H21OOH => C12ket + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘C12ket => CH2O + C5H11CO + OH + 2 C2H3 + CH’, [1.980000e+16, 0.0, 41000.0])
reaction(‘C5H11CO + O2 => C2H5 + C2H4 + CH + CO + HO2’, [3.160000e+13, 0.0, 10000.0])
reaction(‘C12H22 + O2 => C12H21 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘C12H21 + O2 => 3 C2H4 + 2 C2H3 + CH2O + HCO’, [3.160000e+13, 0.0, 10000.0])
reaction(‘C12H22 => 4 C2H4 + 2 C2H3’, [4.000000e+13, 0.0, 28810.0])

three_body_reaction( ‘ C2H4 + H + M => C2H5 + M ‘, [4.17e+10, 0, 11030])
reaction( ‘ C2H5 + H => CH3 + CH3 ‘, [3.16e+13, 0, 0])
reaction( ‘ C2H4 => C2H3 + H ‘, [1.0e+12, 0, 50000])
reaction( ‘ C2H4 + H => C2H5’, [7.0e+12, 1, 10800])
reaction( ‘ C2H4 + O => HCO + CH3 ‘, [3.31e+12, 0, 1130])
reaction( ‘ HCO + CH3 => C2H4 + O’, [1.58e+11, 0, 25000])
reaction( ‘ C2H4 + OH => C2H3 + H2O ‘, [4.79e+12, 0, 1230])
reaction( ‘ C2H3 + H2O => C2H4 + OH’, [1.2e+12, 0, 14000])
reaction( ‘ C2H4 + CH3 => C2H3 + CH4’, [1.0e+13, 0, 13000])
reaction( ‘ C2H3 + CH4 => C2H4 + CH3’, [3.02e+13, 0, 12580])
three_body_reaction( ‘ C2H2 + H + M => C2H3 + M ‘, [1.23e+11, 1, 10360])
reaction( ‘ C2H3 + H => C2H2 + H2 ‘, [2e+13, 0, 2500])
reaction( ‘ C2H3 => C2H + H2 ‘, [5.0e+12, 0, 44000])
three_body_reaction( ‘ C2H + H + M => C2H2 + M ‘, [1.1e+09, 1, 770])
reaction( ‘ C2H2 + H => C2H + H2 ‘, [2e+14, 0, 19000])
reaction( ‘ C2H2 + OH => C2H + H2O ‘, [8.0e+12, 0, 5000])
reaction( ‘ C2H + H2O => C2H2 + OH ‘, [5.37e+12, 0, 16360])
reaction( ‘ C2H2 + O => C2H + OH ‘, [3.24e+15, 0.6, 12000])
reaction( ‘ C2H + OH => C2H2 + O ‘, [2.95e+14, 0.6, 910])
reaction( ‘ C2H + O2 => HCO + CO ‘, [1e+13, 0, 6500])
reaction( ‘ HCO + CO => C2H + O2 ‘, [8.51e+12, 0, 138400])

############################ H/C/O #############################

reaction( “H + O2 => OH + O”, [1.7E+14, 0, 16800])
reaction( “OH + O => H + O2”, [1.4E+13, 0, 690])
reaction( “O + H2 => OH + H”, [1.80000E+10, 1, 8826])
reaction( “OH + H => O + H2”, [8.00000E+09, 1, 6760])
reaction( “H2 + OH => H2O + H”, [1.17000E+09, 1.3, 3626])
reaction( “H2O + H => H2 + OH”, [7.0E+09, 1.3, 18588])
reaction( “OH + OH => O + H2O”, [6.00000E+08, 1.3, 0])
reaction( “O + H2O => OH + OH”, [5.90000E+09, 1.3, 17029])
three_body_reaction( “H + O2 + M => HO2 + M”, [0.8E+18, -0.8, 0],
efficiencies = ” CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
reaction( “H + HO2 => OH + OH”, [1.50000E+14, 0, 1004])
reaction( “H + HO2 => H2 + O2”, [2.50000E+13, 0, 700])
reaction( “OH + HO2 => H2O + O2”, [2.00000E+13, 0, 1000])
reaction( “CO + OH => CO2 + H”, [1.51000E+07, 1.3, -758])
reaction( “CO2 + H => CO + OH”, [1.57E+09, 1.3, 20900])
falloff_reaction( “CH4 (+ M) => CH3 + H (+ M)”,
kf = [6.30000E+14, 0, 104000],
kf0 = [1.00000E+17, 0, 86000],
efficiencies = ” C12H23:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
falloff_reaction( “CH3 + H (+ M) => CH4 (+ M)”,
kf = [5.20000E+12, 0, -1310],
kf0 = [8.25000E+14, 0, -19310],
efficiencies = ” C12H23:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
reaction( “CH4 + H => CH3 + H2”, [2.20000E+04, 3, 8750])
reaction( “CH3 + H2 => CH4 + H”, [9.57000E+02, 3, 8750])
reaction( “CH4 + OH => CH3 + H2O”, [1.60000E+06, 2.1, 2460])
reaction( “CH3 + H2O => CH4 + OH”, [3.02000E+05, 2.1, 17422])
reaction( “CH3 + O => CH2O + H”, [6.80000E+13, 0, 0])
reaction( “CH2O + H => HCO + H2”, [5.0E+13, 0, 3991])
reaction( “CH2O + OH => HCO + H2O”, [1.2E+14, 0, 1100])
reaction( “HCO + H => CO + H2”, [4.00000E+13, 0, 0])
three_body_reaction( “HCO + M => CO + H + M”, [1.60000E+14, 0, 14700])
reaction( “CH3 + O2 => CH3O + O”, [5.0E+13, 0, 25652])
reaction( “CH3O + H => CH2O + H2”, [2.00000E+13, 0, 0])
three_body_reaction( “CH3O + M => CH2O + H + M”, [2.40000E+13, 0, 28812])
reaction( “HO2 + HO2 => H2O2 + O2”, [8.0E+13, 0, 0])
three_body_reaction( “H2O2 + M => OH + OH + M”, [1.30000E+17, 0, 45500])
three_body_reaction( “OH + OH + M => H2O2 + M”, [9.86000E+14, 0, -5070])
reaction( “H2O2 + OH => H2O + HO2”, [1.00000E+13, 0, 1800])
reaction( “H2O + HO2 => H2O2 + OH”, [2.86000E+13, 0, 32790])
three_body_reaction( “OH + H + M => H2O + M”, [2.20000E+22, -2, 0])
three_body_reaction( “H + H + M => H2 + M”, [1.80000E+18, -1, 0])
reaction( ” CH3 + OH => CH2 + H2O “, [7.6E+06, 2.0, 5000])
reaction( ” CH2 + O => CO + H2 “, [3.0E+13, 0, 0])
reaction( ” CH2 + OH => CH + H2O “, [4.0E+07, 2.0, 3000])
reaction( ” CH + O => CO + H “, [5.7E+13, 0, 0])
reaction( ” CH + OH => HCO + H “, [3.0E+13, 0, 0])
reaction( ” CH + O2 => HCO + O “, [3.3E+13, 0, 0])
reaction( ” CH + CO2 => HCO + CO “, [8.4E+13, 0, 200])