##############################################################
#
# FAME species mechanism
# Developed by N. Zettervall
# FOI, Sweden, 2021-07-09
#
# Zettervall, N., & Nilsson, E. J. (2024).
# Semi-global Chemical Kinetic Mechanism
# for FAME Combustion Modeling.
# Combustion Science and Technology,
# 196(7), 997-1014.
#
##############################################################

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

ideal_gas(name = “gas”,
elements = ” H O C N “,
species = “”” C17H34O2 C19H38O2 C19H36O2 C19H34O2 C19H32O2
C17H33O2 C17H33O2O2 C17H32O2OOH OOC17H32O2OOH C17ket_MP
C19H37O2 C19H37O2O2 C19H36O2OOH OOC19H36O2OOH C19ket_MST
C19H35O2 C19H35O2O2 C19H34O2OOH OOC19H34O2OOH C19ket_MO
C19H33O2 C19H33O2O2 C19H32O2OOH OOC19H32O2OOH C19ket_MLO
C19H31O2 C19H31O2O2 C19H30O2OOH OOC19H30O2OOH C19ket_MLN
MP2D MP2DMJ MP3J MD2D C2H3CO CH3OCO CH2CO C6H11CHO
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) )

#########################################################################################
#
# Thermo data from CRECK mech.
#
#########################################################################################

#MP
species(name=u’C17H34O2′,
atoms=’C:17 H:34 O:2′,
thermo=(NASA([300.00, 1570.00],
[-6.71212906E+00, 2.27599781E-01, -1.63698019E-04,
6.09132260E-08, -9.17829426E-12, -9.13399797E+04,
7.29065166E+01]),
NASA([1570.00, 3500.00],
[ 4.76347765E+01, 8.91363270E-02, -3.14080948E-05,
4.73916071E-09, -2.33379399E-13, -1.08404908E+05,
-2.13800451E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#MST
species(name=u’C19H38O2′,
atoms=’C:19 H:38 O:2′,
thermo=(NASA([300.00, 1590.00],
[-7.52353560E+00, 2.53593496E-01, -1.82293583E-04,
6.76189138E-08, -1.01132284E-11, -9.71041567E+04,
8.00324369E+01]),
NASA([1590.00, 3500.00],
[ 5.57521885E+01, 9.44092844E-02, -3.21197983E-05,
4.65296637E-09, -2.12922184E-13, -1.17225837E+05,
-2.54579461E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#MO
species(name=u’C19H36O2′,
atoms=’C:19 H:36 O:2′,
thermo=(NASA([300.00, 1800.00],
[-2.40342604E-02, 2.19130160E-01, -1.40817847E-04,
4.57724021E-08, -5.98248285E-12, -8.37356873E+04,
5.32332675E+01]),
NASA([1800.00, 3500.00],
[ 5.99431010E+01, 8.58698597E-02, -2.97675970E-05,
4.64267974E-09, -2.70021412E-13, -1.05323856E+05,
-2.71321378E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#MLO
species(name=u’C19H34O2′,
atoms=’C:19 H:34 O:2′,
thermo=(NASA([300.00, 1800.00],
[-1.22142744E+00, 2.17389606E-01, -1.41697839E-04,
4.64890673E-08, -6.11071537E-12, -6.93634183E+04,
5.85005668E+01]),
NASA([1800.00, 3500.00],
[ 6.05955674E+01, 8.00185064E-02, -2.72219228E-05,
4.09057977E-09, -2.22036541E-13, -9.16175365E+04,
-2.76065905E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#MLN
species(name=u’C19H32O2′,
atoms=’C:19 H:32 O:2′,
thermo=(NASA([300.00, 1790.00],
[-2.53501096E+00, 2.16173021E-01, -1.43316358E-04,
4.76154339E-08, -6.31807509E-12, -5.49735485E+04,
6.43028988E+01]),
NASA([1790.00, 3500.00],
[ 6.02396271E+01, 7.58944997E-02, -2.57645248E-05,
3.83449044E-09, -2.03418186E-13, -7.74468689E+04,
-2.75096818E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# Intermediate fuel species, MP, CRECK
#
#############################################################################

species(name=u’C17H33O2′,
atoms=’C:17 H:33 O:2′,
thermo=(NASA([300.00, 1570.00],
[-5.53001428E+00, 2.20809126E-01, -1.58073475E-04,
5.86104792E-08, -8.81403980E-12, -7.23064813E+04,
7.15470254E+01]),
NASA([1570.00, 3500.00],
[ 4.65991944E+01, 8.79958558E-02, -3.11818151E-05,
4.72867035E-09, -2.34133929E-13, -8.86750528E+04,
-2.03460488E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C17H33O2O2′,
atoms=’C:17 H:33 O:4′,
thermo=(NASA([300.00, 1800.00],
[ 4.12866858E+00, 1.35312950E-01, -8.89331232E-05,
2.87037586E-08, -3.67587894E-12, -6.47161060E+04,
2.69206708E+01]),
NASA([1800.00, 3500.00],
[ 3.77681786E+01, 6.05584838E-02, -2.66377343E-05,
5.63139231E-09, -4.71383629E-13, -7.68263296E+04,
-1.55143375E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as C17H33O2O2
species(name=u’C17H32O2OOH’,
atoms=’C:17 H:33 O:4′,
thermo=(NASA([300.00, 1800.00],
[ 4.12866858E+00, 1.35312950E-01, -8.89331232E-05,
2.87037586E-08, -3.67587894E-12, -6.47161060E+04,
2.69206708E+01]),
NASA([1800.00, 3500.00],
[ 3.77681786E+01, 6.05584838E-02, -2.66377343E-05,
5.63139231E-09, -4.71383629E-13, -7.68263296E+04,
-1.55143375E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’OOC17H32O2OOH’,
atoms=’C:17 H:33 O:6′,
thermo=(NASA([300.00, 1780.00],
[ 6.91495056E+00, 1.41448171E-01, -9.57687121E-05,
3.24081484E-08, -4.34636300E-12, -8.46632899E+04,
1.58608722E+01]),
NASA([1780.00, 3500.00],
[ 4.89601122E+01, 4.69646617E-02, -1.61477773E-05,
2.58757356E-09, -1.58080022E-13, -9.96313675E+04,
-2.11226530E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as OOC17H32O2OOH
species(name=u’C17ket_MP’,
atoms=’C:17 H:32 O:5′,
thermo=(NASA([300.00, 1780.00],
[ 6.91495056E+00, 1.41448171E-01, -9.57687121E-05,
3.24081484E-08, -4.34636300E-12, -8.46632899E+04,
1.58608722E+01]),
NASA([1780.00, 3500.00],
[ 4.89601122E+01, 4.69646617E-02, -1.61477773E-05,
2.58757356E-09, -1.58080022E-13, -9.96313675E+04,
-2.11226530E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# Intermediate fuel species, MST, CRECK
#
#############################################################################

species(name=u’C19H37O2′,
atoms=’C:19 H:37 O:2′,
thermo=(NASA([300.00, 1590.00],
[-6.34709309E+00, 2.46833571E-01, -1.76723317E-04,
6.53539506E-08, -9.75792273E-12, -7.80698720E+04,
7.86982236E+01]),
NASA([1590.00, 3500.00],
[ 5.46335803E+01, 9.34230718E-02, -3.19964312E-05,
4.67181817E-09, -2.16706941E-13, -9.74617261E+04,
-2.43777088E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C19H37O2O2′,
atoms=’C:19 H:37 O:4′,
thermo=(NASA([300.00, 1230.00],
[ 2.15554517E+01, 1.05511542E-01, 1.18282817E-04,
-1.68398913E-07, 4.83897998E-11, -2.50286494E+04,
-5.35376413E+01]),
NASA([1230.00, 3500.00],
[-1.30612113E+02, 6.00365411E-01, -4.85197511E-04,
1.58690695E-07, -1.80918280E-11, 1.24045714E+04,
7.12083738E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))
#Same as C19H37O2O2
species(name=u’C19H36O2OOH’,
atoms=’C:19 H:37 O:4′,
thermo=(NASA([300.00, 1230.00],
[ 2.15554517E+01, 1.05511542E-01, 1.18282817E-04,
-1.68398913E-07, 4.83897998E-11, -2.50286494E+04,
-5.35376413E+01]),
NASA([1230.00, 3500.00],
[-1.30612113E+02, 6.00365411E-01, -4.85197511E-04,
1.58690695E-07, -1.80918280E-11, 1.24045714E+04,
7.12083738E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’OOC19H36O2OOH’,
atoms=’C:19 H:37 O:6′,
thermo=(NASA([300.00, 1250.00],
[ 1.61954272E+01, 9.03920843E-02, 3.17136385E-05,
-7.35607531E-08, 2.22771796E-11, -3.90773393E+03,
-3.91880342E+01]),
NASA([1250.00, 3500.00],
[-6.22995288E+01, 3.41575943E-01, -2.69706992E-04,
8.71969168E-08, -9.87435439E-12, 1.57160051E+04,
3.57020397E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Data for C19H37O5
species(name=u’C19ket_MST’,
atoms=’C:19 H:36 O:5′,
thermo=(NASA([300.00, 1070.00],
[-1.31696050E+01, 3.28957616E-01, -3.41440660E-04,
2.00972261E-07, -4.70944937E-11, -1.12551102E+05,
1.18752824E+02]),
NASA([1070.00, 3500.00],
[ 4.98703748E+01, 9.32941401E-02, -1.10713016E-05,
-4.86534525E-09, 9.98405036E-13, -1.26041658E+05,
-1.89643838E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# Intermediate fuel species, MO, GOOS BURCAT
#
#############################################################################

species(name=u’C19H35O2′,
atoms=’C:19 H:35 O:2′,
thermo=(NASA([300.00, 1800.00],
[-1.57106284E-01, 2.15956888E-01, -1.39292391E-04,
4.51597935E-08, -5.85972103E-12, -6.02641856E+04,
5.70926555E+01]),
NASA([1800.00, 3500.00],
[ 5.65772245E+01, 8.98805970E-02, -3.42288160E-05,
6.24735813E-09, -4.55216117E-13, -8.06885447E+04,
-2.49965378E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C19H35O2O2′,
atoms=’C:19 H:35 O:4′,
thermo=(NASA([300.00, 1800.00],
[ 2.29713937E+00, 2.19884021E-01, -1.39708261E-04,
4.45970316E-08, -5.72596272E-12, -1.03649572E+05,
5.01802030E+01]),
NASA([1800.00, 3500.00],
[ 5.68288430E+01, 9.87024571E-02, -3.87236246E-05,
7.19531442E-09, -5.31279781E-13, -1.23280985E+05,
-2.44956753E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))
#Same as C19H35O2O2
species(name=u’C19H34O2OOH’,
atoms=’C:19 H:35 O:4′,
thermo=(NASA([300.00, 1800.00],
[ 2.29713937E+00, 2.19884021E-01, -1.39708261E-04,
4.45970316E-08, -5.72596272E-12, -1.03649572E+05,
5.01802030E+01]),
NASA([1800.00, 3500.00],
[ 5.68288430E+01, 9.87024571E-02, -3.87236246E-05,
7.19531442E-09, -5.31279781E-13, -1.23280985E+05,
-2.44956753E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’OOC19H34O2OOH’,
atoms=’C:19 H:35 O:6′,
thermo=(NASA([300.00, 1540.00],
[ 2.38451828E+00, 2.42404779E-01, -1.72926515E-04,
6.54382588E-08, -1.00805556E-11, -9.26744334E+04,
5.13566583E+01]),
NASA([1540.00, 3500.00],
[ 5.74950107E+01, 9.92606423E-02, -3.35004083E-05,
5.08063680E-09, -2.82240301E-13, -1.09648465E+05,
-2.38315353E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as OOC19H34O2OOH
species(name=u’C19ket_MO’,
atoms=’C:19 H:34 O:5′,
thermo=(NASA([300.00, 1540.00],
[ 2.38451828E+00, 2.42404779E-01, -1.72926515E-04,
6.54382588E-08, -1.00805556E-11, -9.26744334E+04,
5.13566583E+01]),
NASA([1540.00, 3500.00],
[ 5.74950107E+01, 9.92606423E-02, -3.35004083E-05,
5.08063680E-09, -2.82240301E-13, -1.09648465E+05,
-2.38315353E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# Intermediate fuel species, MLO, GOOS BURCAT
#
#############################################################################

species(name=u’C19H33O2′,
atoms=’C:19 H:33 O:2′,
thermo=(NASA([300.00, 1800.00],
[-1.30856134E+00, 2.14011186E-01, -1.39905343E-04,
4.57664202E-08, -5.97318336E-12, -4.58960329E+04,
6.21504271E+01]),
NASA([1800.00, 3500.00],
[ 5.71954712E+01, 8.40022248E-02, -3.15645422E-05,
5.64019755E-09, -4.00096882E-13, -6.69574846E+04,
-2.54485602E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C19H33O2O2′,
atoms=’C:19 H:33 O:4′,
thermo=(NASA([300.00, 1760.00],
[ 1.76458113E-02, 2.29341056E-01, -1.56722232E-04,
5.35320989E-08, -7.27405191E-12, -5.89715465E+04,
5.82344141E+01]),
NASA([1760.00, 3500.00],
[ 6.81309948E+01, 7.45379902E-02, -2.47878007E-05,
3.55693560E-09, -1.75307126E-13, -8.29474454E+04,
-3.08878538E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as C19H33O2O2
species(name=u’C19H32O2OOH’,
atoms=’C:19 H:33 O:4′,
thermo=(NASA([300.00, 1760.00],
[ 1.76458113E-02, 2.29341056E-01, -1.56722232E-04,
5.35320989E-08, -7.27405191E-12, -5.89715465E+04,
5.82344141E+01]),
NASA([1760.00, 3500.00],
[ 6.81309948E+01, 7.45379902E-02, -2.47878007E-05,
3.55693560E-09, -1.75307126E-13, -8.29474454E+04,
-3.08878538E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’OOC19H32O2OOH’,
atoms=’C:19 H:33 O:6′,
thermo=(NASA([300.00, 1530.00],
[ 1.31186652E+00, 2.42949107E-01, -1.83836980E-04,
7.17571401E-08, -1.12326125E-11, -7.82017876E+04,
3.43158088E+01]),
NASA([1530.00, 3500.00],
[ 6.14087077E+01, 8.58331825E-02, -2.98017596E-05,
4.63939710E-09, -2.65661026E-13, -9.65914210E+04,
-2.81173958E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C19ket_MLO’,
atoms=’C:19 H:32 O:5′,
thermo=(NASA([300.00, 1120.00],
[-1.26774254E+01, 3.06333508E-01, -3.04142417E-04,
1.68374986E-07, -3.72701768E-11, -8.33813614E+04,
1.18501883E+02]),
NASA([1120.00, 3500.00],
[ 4.66382290E+01, 9.44918856E-02, -2.04259578E-05,
-5.03858314E-10, 4.25993895E-13, -9.66680680E+04,
-1.74384027E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# Intermediate fuel species, MLN, GOOS BURCAT
#
#############################################################################

species(name=u’C19H31O2′,
atoms=’C:19 H:31 O:2′,
thermo=(NASA([300.00, 1800.00],
[-9.12524229E-01, 2.08529652E-01, -1.37285435E-04,
4.52738746E-08, -5.96493926E-12, -2.65324413E+04,
5.79979154E+01]),
NASA([1800.00, 3500.00],
[ 5.95150691E+01, 7.42461115E-02, -2.53824843E-05,
3.82833735E-09, -2.08614643E-13, -4.82863749E+04,
-2.69048825E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’C19H31O2O2′,
atoms=’C:19 H:31 O:4′,
thermo=(NASA([300.00, 1610.00],
[-2.71828910E+00, 2.37884651E-01, -1.73440129E-04,
6.36605386E-08, -9.33625668E-12, -4.83652972E+04,
7.02616632E+01]),
NASA([1610.00, 3500.00],
[ 5.66825540E+01, 9.03049166E-02, -3.59434819E-05,
6.72610918E-09, -4.95506769E-13, -6.74923687E+04,
-2.44601780E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as C19H31O2O2
species(name=u’C19H30O2OOH’,
atoms=’C:19 H:31 O:4′,
thermo=(NASA([300.00, 1610.00],
[-2.71828910E+00, 2.37884651E-01, -1.73440129E-04,
6.36605386E-08, -9.33625668E-12, -4.83652972E+04,
7.02616632E+01]),
NASA([1610.00, 3500.00],
[ 5.66825540E+01, 9.03049166E-02, -3.59434819E-05,
6.72610918E-09, -4.95506769E-13, -6.74923687E+04,
-2.44601780E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

species(name=u’OOC19H30O2OOH’,
atoms=’C:19 H:31 O:6′,
thermo=(NASA([300.00, 1690.00],
[ 7.95447189E-01, 2.36629171E-01, -1.67753526E-04,
5.93661575E-08, -8.35593051E-12, -6.62063921E+04,
5.66777851E+01]),
NASA([1690.00, 3500.00],
[ 6.61920071E+01, 8.18444133E-02, -3.03706057E-05,
5.17171152E-09, -3.39000628E-13, -8.83104294E+04,
-2.93138254E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#Same as OOC19H30O2OOH
species(name=u’C19ket_MLN’,
atoms=’C:19 H:30 O:5′,
thermo=(NASA([300.00, 1690.00],
[ 7.95447189E-01, 2.36629171E-01, -1.67753526E-04,
5.93661575E-08, -8.35593051E-12, -6.62063921E+04,
5.66777851E+01]),
NASA([1690.00, 3500.00],
[ 6.61920071E+01, 8.18444133E-02, -3.03706057E-05,
5.17171152E-09, -3.39000628E-13, -8.83104294E+04,
-2.93138254E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=8.35,
well_depth=750.0,
rot_relax=1.0))

#############################################################################
#
# H/C/O GOOS BURCAT
#
#############################################################################

species(name=’O’,
atoms=’O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06,
-6.12806624E-09, 2.11265971E-12, 2.91222592E+04,
2.05193346E+00]),
NASA([1000.00, 6000.00],
[ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09,
4.95481845E-12, -4.79553694E-16, 2.92260120E+04,
4.92229457E+00])),
transport=gas_transport(geom=’atom’,
diam=2.75,
well_depth=80.0),
note=’L1/90′)

species(name=’H’,
atoms=’H:1′,
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
-4.46682850E-01]),
NASA([1000.00, 6000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
-4.46682850E-01])),
transport=gas_transport(geom=’atom’,
diam=2.05,
well_depth=145.0),
note=’L6/94′)

species(name=’OH’,
atoms=’H:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06,
-3.87916306E-09, 1.36319502E-12, 3.36889836E+03,
-1.03998477E-01]),
NASA([1000.00, 6000.00],
[ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07,
4.20698729E-11, -2.42289890E-15, 3.69780808E+03,
5.84494652E+00])),
transport=gas_transport(geom=’linear’,
diam=2.75,
well_depth=80.0),
note=’HYDROXYLRADIIU3/03′)

species(name=’H2′,
atoms=’H:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
6.83010238E-01]),
NASA([1000.00, 6000.00],
[ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07,
1.54100414E-11, -6.88804800E-16, -8.13065581E+02,
-1.02432865E+00])),
transport=gas_transport(geom=’linear’,
diam=2.92,
well_depth=38.0,
polar=0.79,
rot_relax=280.0),
note=’REFELEMENTtpis78′)

species(name=’H2O’,
atoms=’H:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06,
-5.48792690E-09, 1.77196800E-12, -3.02937260E+04,
-8.49009010E-01]),
NASA([1000.00, 6000.00],
[ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07,
9.44335140E-11, -4.26899910E-15, -2.98858940E+04,
6.88255000E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=2.605,
well_depth=572.4,
dipole=1.844,
rot_relax=4.0),
note=’L5/89′)

species(name=’HO2′,
atoms=’H:1 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05,
-2.42763914E-08, 9.29225225E-12, 2.64018485E+02,
3.71666220E+00]),
NASA([1000.00, 5000.00],
[ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07,
1.94657549E-11, 1.76256905E-16, 3.10206839E+01,
2.95767672E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.458,
well_depth=107.4,
rot_relax=1.0),
note=’T1/09′)

species(name=’H2O2′,
atoms=’H:2 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05,
-2.26762944E-08, 9.08950158E-12, -1.77067437E+04,
3.27373319E+00]),
NASA([1000.00, 6000.00],
[ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06,
1.98211400E-10, -1.13968792E-14, -1.80071775E+04,
6.64970694E-01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.458,
well_depth=107.4,
rot_relax=3.8),
note=’T8/03′)

species(name=’N2′,
atoms=’N:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07,
2.43530612E-09, -1.40881235E-12, -1.04697628E+03,
2.96747038E+00]),
NASA([1000.00, 6000.00],
[ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07,
7.86010195E-11, -4.60755204E-15, -9.23948688E+02,
5.87188762E+00])),
transport=gas_transport(geom=’linear’,
diam=3.621,
well_depth=97.53,
polar=1.76,
rot_relax=4.0),
note=’REFELEMENTG8/02′)

species(name=’O2′,
atoms=’O:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
-9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
3.65767573E+00]),
NASA([1000.00, 6000.00],
[ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07,
2.05797935E-11, -1.29913436E-15, -1.21597718E+03,
3.41536279E+00])),
transport=gas_transport(geom=’linear’,
diam=3.458,
well_depth=107.4,
polar=1.6,
rot_relax=3.8),
note=’REFELEMENTRUS89′)

species(name=’CH4′,
atoms=’H:4 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 5.14825732E+00, -1.37002410E-02, 4.93749414E-05,
-4.91952339E-08, 1.70097299E-11, -1.02453222E+04,
-4.63322726E+00]),
NASA([1000.00, 6000.00],
[ 1.91178600E+00, 9.60267960E-03, -3.38387841E-06,
5.38797240E-10, -3.19306807E-14, -1.00992136E+04,
8.48241861E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.746,
well_depth=141.4,
polar=2.6,
rot_relax=13.0),
note=’RRHOg8/99′)

species(name=’CH3′,
atoms=’H:3 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06,
-6.61810030E-09, 2.46570740E-12, 1.64227160E+04,
1.67353540E+00]),
NASA([1000.00, 6000.00],
[ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06,
3.07297900E-10, -1.79174160E-14, 1.65095130E+04,
4.72247990E+00])),
transport=gas_transport(geom=’linear’,
diam=3.8,
well_depth=144.0),
note=’IU0702′)

species(name=’CH2′,
atoms=’H:2 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06,
-6.62985981E-09, 1.93233199E-12, 5.03662246E+04,
-7.46734310E-01]),
NASA([1000.00, 6000.00],
[ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07,
1.13572697E-10, -6.36262835E-15, 5.05040504E+04,
4.06030621E+00])),
transport=gas_transport(geom=’linear’,
diam=3.8,
well_depth=144.0),
note=’SINGLETIU3/03′)

species(name=’CH’,
atoms=’H:1 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06,
3.16284200E-09, -1.40618030E-12, 7.06607550E+04,
2.08428410E+00]),
NASA([1000.00, 6000.00],
[ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07,
5.92896750E-11, -3.34745010E-15, 7.09948780E+04,
7.40518290E+00])),
transport=gas_transport(geom=’linear’,
diam=2.75,
well_depth=80.0),
note=’IU3/03′)

species(name=’CH3O’,
atoms=’H:3 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05,
-4.73072089E-08, 1.86588420E-11, 1.30772484E+03,
6.57240864E+00]),
NASA([1000.00, 6000.00],
[ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06,
4.38090504E-10, -2.63537098E-14, 3.90139164E+02,
-1.96680028E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.69,
well_depth=417.0,
dipole=1.7,
rot_relax=2.0),
note=’METHOXYRADIU1/03′)

species(name=’CH2O’,
atoms=’H:2 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05,
-3.79285237E-08, 1.31772641E-11, -1.43227879E+04,
6.02798058E-01]),
NASA([1000.00, 6000.00],
[ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06,
3.65975660E-10, -2.20149458E-14, -1.44922756E+04,
6.04207898E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.59,
well_depth=498.0,
rot_relax=2.0),
note=’Formaldehydeg8/88′)

species(name=’HCO’,
atoms=’H:1 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05,
-1.34239995E-08, 4.37416208E-12, 3.87241185E+03,
3.30834869E+00]),
NASA([1000.00, 6000.00],
[ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07,
1.05615948E-10, -7.43798261E-15, 3.65342928E+03,
3.58077056E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.59,
well_depth=498.0),
note=’T5/03′)

species(name=’CO’,
atoms=’C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06,
9.07005860E-10, -9.04424490E-13, -1.43440860E+04,
3.50840930E+00]),
NASA([1000.00, 6000.00],
[ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07,
7.88536440E-11, -4.69807460E-15, -1.42661170E+04,
6.01709770E+00])),
transport=gas_transport(geom=’linear’,
diam=3.65,
well_depth=98.1,
polar=1.95,
rot_relax=1.8),
note=’RUS79′)

species(name=’CO2′,
atoms=’C:1 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06,
2.45730080E-09, -1.42885480E-13, -4.83719710E+04,
9.90090350E+00]),
NASA([1000.00, 6000.00],
[ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07,
1.60386660E-10, -9.16198570E-15, -4.90249040E+04,
-1.93489550E+00])),
transport=gas_transport(geom=’linear’,
diam=3.763,
well_depth=244.0,
polar=2.65,
rot_relax=2.1),
note=’L7/88′)

species(name=’C2H’,
atoms=’H:1 C:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.89867676E+00, 1.32988489E-02, -2.80733327E-05,
2.89484755E-08, -1.07502351E-11, 6.70616050E+04,
6.18547632E+00]),
NASA([1000.00, 6000.00],
[ 3.66270248E+00, 3.82492252E-03, -1.36632500E-06,
2.13455040E-10, -1.23216848E-14, 6.71683790E+04,
3.92205792E+00])),
transport=gas_transport(geom=’linear’,
diam=4.1,
well_depth=209.0,
rot_relax=2.5),
note=’T5/10′)

species(name=’C2H2′,
atoms=’H:2 C:2′,
thermo=(NASA([200.00, 1000.00],
[ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05,
2.80152958E-08, -8.50075165E-12, 2.64289808E+04,
1.39396761E+01]),
NASA([1000.00, 6000.00],
[ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06,
2.46974544E-10, -1.38605959E-14, 2.57594042E+04,
-3.99838194E+00])),
transport=gas_transport(geom=’linear’,
diam=4.1,
well_depth=209.0,
rot_relax=2.5),
note=’acetyleneg1/91′)

species(name=’C2H3′,
atoms=’H:3 C:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.36377642E+00, 2.65765722E-04, 2.79620704E-05,
-3.72986942E-08, 1.51590176E-11, 3.44749589E+04,
7.91510092E+00]),
NASA([1000.00, 6000.00],
[ 4.15026763E+00, 7.54021341E-03, -2.62997847E-06,
4.15974048E-10, -2.45407509E-14, 3.38566380E+04,
1.72812235E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=4.1,
well_depth=209.0,
rot_relax=1.0),
note=’VinylRadiATcT/A’)

species(name=’C2H4′,
atoms=’H:4 C:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.95920063E+00, -7.57051373E-03, 5.70989993E-05,
-6.91588352E-08, 2.69884190E-11, 5.08977598E+03,
4.09730213E+00]),
NASA([1000.00, 6000.00],
[ 3.99182724E+00, 1.04833908E-02, -3.71721342E-06,
5.94628366E-10, -3.53630386E-14, 4.26865851E+03,
-2.69081762E-01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.971,
well_depth=280.8,
rot_relax=1.5),
note=’g1/00′)

species(name=’C2H5′,
atoms=’H:5 C:2′,
thermo=(NASA([200.00, 1000.00],
[ 4.24185905E+00, -3.56905235E-03, 4.82667202E-05,
-5.85401009E-08, 2.25804514E-11, 1.29690344E+04,
4.44703782E+00]),
NASA([1000.00, 6000.00],
[ 4.32195633E+00, 1.23930542E-02, -4.39680960E-06,
7.03519917E-10, -4.18435239E-14, 1.21759475E+04,
1.71103809E-01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.302,
well_depth=252.3,
rot_relax=1.5),
note=’ethylradicIU1/07′)

##################################################################
#
# Additional species from Chang 2015
#
##################################################################

species(name=u’MP2D’,
atoms=’H:6 C:4 O:2′,
thermo=(NASA([300.00, 1391.00],
[ 1.77047626E+00, 4.58371111E-02, -3.31861252E-05,
1.29603705E-08, -2.11172231E-12, -3.94430531E+04,
2.05902591E+01]),
NASA([1391.00, 5000.00],
[ 1.39328766E+01, 1.63953722E-02, -5.41101810E-06,
8.17304314E-10, -4.65384617E-14, -4.35817016E+04,
-4.43946639E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=5.137,
well_depth=429.9,
dipole=1.706,
polar=6.94,
rot_relax=1.0),
note=u’1/26/7THERM’)

species(name=u’MP2DMJ’,
atoms=’H:5 C:4 O:2′,
thermo=(NASA([300.00, 1391.00],
[ 3.33358736E+00, 4.52872230E-02, -3.75332781E-05,
1.58798086E-08, -2.71244352E-12, -1.56896797E+04,
9.61623922E+00]),
NASA([1391.00, 5000.00],
[ 1.68847567E+01, 1.11178481E-02, -3.92616850E-06,
6.21898660E-10, -3.64954634E-14, -2.01393309E+04,
-6.22634480E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=5.137,
well_depth=429.9,
dipole=1.706,
polar=6.94,
rot_relax=1.0),
note=u’12/9/6′)

species(name=u’MP3J’,
atoms=’H:7 C:4 O:2′,
thermo=(NASA([300.00, 1385.00],
[ 3.88501954E+00, 3.98316416E-02, -2.32542928E-05,
7.12054932E-09, -9.19086271E-13, -2.98078584E+04,
1.12039846E+01]),
NASA([1385.00, 5000.00],
[ 1.39675899E+01, 1.84327888E-02, -6.15409917E-06,
9.35300632E-10, -5.34407880E-14, -3.35844249E+04,
-4.38102056E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=5.48,
well_depth=452.2,
dipole=1.703,
polar=8.97,
rot_relax=1.0),
note=u’2/15/7THERM’)

species(name=u’C2H3CO’,
atoms=’H:3 C:3 O:1′,
thermo=(NASA([300.00, 1393.00],
[ 1.05143589E+00, 3.06932973E-02, -2.65560368E-05,
1.18183987E-08, -2.11589812E-12, 6.87879551E+03,
2.04173489E+01]),
NASA([1393.00, 5000.00],
[ 9.99505311E+00, 7.34623223E-03, -2.56370222E-06,
4.03462270E-10, -2.36317330E-14, 4.00522160E+03,
-2.67674022E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.12,
well_depth=443.2,
rot_relax=1.0),
note=u’6/26/95THERM’)

species(name=u’CH3OCO’,
atoms=’H:3 C:2 O:2′,
thermo=(NASA([300.00, 1601.00],
[ 4.16215406E+00, 1.38037511E-02, -3.08486109E-07,
-4.56430814E-09, 1.46909632E-12, -2.11640115E+04,
8.68327214E+00]),
NASA([1601.00, 5000.00],
[ 9.73659803E+00, 7.42432713E-03, -2.65641779E-06,
4.25031143E-10, -2.51824924E-14, -2.37525535E+04,
-2.35950854E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’8/31/99THERM’)

species(name=u’MD2D’,
atoms=’H:20 C:11 O:2′,
thermo=(NASA([300.00, 1385.00],
[-6.57029312E-02, 1.31279364E-01, -8.88628098E-05,
3.08826068E-08, -4.39530562E-12, -6.09976286E+04,
4.08524852E+01]),
NASA([1385.00, 5000.00],
[ 3.80577343E+01, 4.54143617E-02, -1.54448984E-05,
2.39041352E-09, -1.38471812E-13, -7.45907480E+04,
-1.65088422E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.807,
well_depth=636.2,
dipole=1.7,
polar=21.69,
rot_relax=1.0),
note=u’1/26/7THERM’)

species(name=u’CH2CO’,
atoms=’H:2 C:2 O:1′,
thermo=(NASA([300.00, 1000.00],
[ 2.97497100E+00, 1.21187100E-02, -2.34504600E-06,
-6.46668500E-09, 3.90564900E-12, -7.63263700E+03,
8.67355300E+00]),
NASA([1000.00, 5000.00],
[ 6.03881700E+00, 5.80484000E-03, -1.92095400E-06,
2.79448500E-10, -1.45886800E-14, -8.58340200E+03,
-7.65758100E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’121686′)

species(name=u’C6H11CHO’,
atoms=’H:12 C:7 O:1′,
thermo=(NASA([300.00, 1389.00],
[-9.92863740E-02, 8.34775014E-02, -6.22544098E-05,
2.43060424E-08, -3.89470907E-12, -2.28849944E+04,
3.15081061E+01]),
NASA([1389.00, 5000.00],
[ 2.37585355E+01, 2.60071535E-02, -8.70226240E-06,
1.33368395E-09, -7.67899026E-14, -3.09914937E+04,
-9.60007097E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.506,
well_depth=581.3,
dipole=2.0,
rot_relax=1.0),
note=u’1/29/7THERM’)

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

##################################### MP ###################################

reaction( “C17H34O2 => 7 C2H4 + C2H2 + CH + H2 + HO2”, [9.0e+11, 1.5, 75000])

reaction(‘C17H34O2 + O2 => C17H33O2 + HO2’, [2.000000e+15, 0.0, 30000])

reaction(‘C17H34O2 + OH => C17H33O2 + H2O’, [3.000000e+07, 1.85, 58.5])

reaction(‘C17H34O2 + H => C17H33O2 + H2’, [2.000000e+08, 2.0, 2500.0])

reaction(‘C17H34O2 + HO2 => C17H33O2 + H2O2’, [2.120000e+14, 0.0, 17690.0])

reaction(‘C17H33O2 + O2 => C17H33O2O2’, [2.000000e+11, 0.0, 4500.0])

reaction(‘C17H33O2O2 => C17H32O2OOH’, [5.510000e+13, 0.0, 19000.0])

reaction(‘C17H32O2OOH + O2 => OOC17H32O2OOH’, [2.000000e+11, 0.0, 0.0])

reaction(‘OOC17H32O2OOH => C17ket_MP + OH’, [8.910000e+10, 0.0, 17000.0])

reaction(‘C17ket_MP => C6H11CHO + 2 CH3OCO + C2H4 + 2 C2H3 + 2 H2’, [8.980000e+15, 0.0, 43000.0])

reaction(‘C6H11CHO + O2 => 2 C2H4 + C2H3 + CO + HO2’, [3.160000e+13, 0.0, 10000.0])

reaction(‘C17H33O2 => 5 C2H4 + C2H + 2 H2 + MP2D + CH2’, [8.000000e+12, 0.0, 28700.0])

##################################### MST ###################################

reaction( “C19H38O2 => 8 C2H4 + C2H2 + H2 + HO2 + CH”, [9.0e+11, 1.5, 75000])

reaction(‘C19H38O2 + O2 => C19H37O2 + HO2’, [2.000000e+15, 0.0, 30000])

reaction(‘C19H38O2 + OH => C19H37O2 + H2O’, [3.000000e+07, 1.85, 58.5])

reaction(‘C19H38O2 + H => C19H37O2 + H2’, [2.000000e+08, 2.0, 2500.0])

reaction(‘C19H38O2 + HO2 => C19H37O2 + H2O2’, [2.120000e+14, 0.0, 17690.0])

reaction(‘C19H37O2 + O2 => C19H37O2O2’, [2.000000e+11, 0.0, 4400.0])

reaction(‘C19H37O2O2 => C19H36O2OOH’, [5.510000e+13, 0.0, 19000.0])

reaction(‘C19H36O2OOH + O2 => OOC19H36O2OOH’, [2.000000e+11, 0.0, 0.0])

reaction(‘OOC19H36O2OOH => C19ket_MST + OH’, [8.910000e+10, 0.0, 17000.0])

reaction(‘C19ket_MST => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3 + 2 H2’, [8.980000e+15, 0.0, 43000.0])

reaction(‘C19H37O2 => 6 C2H4 + C2H + 2 H2 + MP2D + CH2’, [8.000000e+12, 0.0, 28700.0])

##################################### MO ###################################

reaction( “C19H36O2 => 7 C2H4 + 2 C2H2 + CH + H2 + HO2”, [9.0e+11, 1.5, 75000])

reaction(‘C19H36O2 + O2 => C19H35O2 + HO2’, [2.000000e+15, 0.0, 30000])

reaction(‘C19H36O2 + OH => C19H35O2 + H2O’, [3.000000e+07, 1.85, 58.5])

reaction(‘C19H36O2 + H => C19H35O2 + H2’, [2.000000e+08, 2.0, 2500.0])

reaction(‘C19H36O2 + HO2 => C19H35O2 + H2O2’, [2.120000e+14, 0.0, 17690.0])

reaction(‘C19H35O2 + O2 => C19H35O2O2’, [2.000000e+11, 0.0, 6000.0])

reaction(‘C19H35O2O2 => C19H34O2OOH’, [5.510000e+13, 0.0, 19000.0])

reaction(‘C19H34O2OOH + O2 => OOC19H34O2OOH’, [2.000000e+11, 0.0, 0.0])

reaction(‘OOC19H34O2OOH => C19ket_MO + OH’, [8.910000e+10, 0.0, 17000.0])

reaction(‘C19ket_MO => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3 + H2’, [8.980000e+15, 0.0, 43000.0])

reaction(‘C19H35O2 => 6 C2H4 + C2H + H2 + MP2D + CH2’, [8.000000e+12, 0.0, 28700.0])

##################################### MLO ###################################

reaction( “C19H34O2 => 7 C2H4 + 2 C2H2 + HO2 + CH”, [9.0e+11, 1.5, 75000])

reaction(‘C19H34O2 + O2 => C19H33O2 + HO2’, [2.000000e+15, 0.0, 30000])

reaction(‘C19H34O2 + OH => C19H33O2 + H2O’, [3.000000e+07, 1.85, 58.5])

reaction(‘C19H34O2 + H => C19H33O2 + H2’, [2.000000e+08, 2.0, 2500.0])

reaction(‘C19H34O2 + HO2 => C19H33O2 + H2O2’, [2.120000e+14, 0.0, 17690.0])

reaction(‘C19H33O2 + O2 => C19H33O2O2’, [2.000000e+11, 0.0, 8000.0])

reaction(‘C19H33O2O2 => C19H32O2OOH’, [5.510000e+13, 0.0, 19000.0])

reaction(‘C19H32O2OOH + O2 => OOC19H32O2OOH’, [2.000000e+11, 0.0, 0.0])

reaction(‘OOC19H32O2OOH => C19ket_MLO + OH’, [8.910000e+10, 0.0, 17000.0])

reaction(‘C19ket_MLO => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3’, [8.980000e+15, 0.0, 43000.0])

reaction(‘C19H33O2 => 6 C2H4 + C2H + MP2D + CH2’, [8.000000e+12, 0.0, 28700.0])

##################################### MLN ###################################

reaction( “C19H32O2 => 6 C2H4 + 3 C2H2 + HO2 + CH”, [9.0e+11, 1.5, 75000])

reaction(‘C19H32O2 + O2 => C19H31O2 + HO2’, [2.000000e+15, 0.0, 30000])

reaction(‘C19H32O2 + OH => C19H31O2 + H2O’, [3.000000e+07, 1.85, 58.5])

reaction(‘C19H32O2 + H => C19H31O2 + H2’, [2.000000e+08, 2.0, 4500.0])

reaction(‘C19H32O2 + HO2 => C19H31O2 + H2O2’, [2.120000e+14, 0.0, 17690.0])

reaction(‘C19H31O2 + O2 => C19H31O2O2’, [2.000000e+11, 0.0, 11500.0])

reaction(‘C19H31O2O2 => C19H30O2OOH’, [5.510000e+13, 0.0, 19000.0])

reaction(‘C19H30O2OOH + O2 => OOC19H30O2OOH’, [2.000000e+11, 0.0, 0.0])

reaction(‘OOC19H30O2OOH => C19ket_MLN + OH’, [8.910000e+10, 0.0, 17000.0])

reaction(‘C19ket_MLN => C6H11CHO + 2 CH3OCO + 2 C2H4 + C2H3 + C2H’, [8.980000e+15, 0.0, 43000.0])

reaction(‘C19H31O2 => 4 C2H4 + 2 C2H3 + C2H + MP2D + CH2’, [8.000000e+12, 0.0, 28700.0])

######################## Ester group #########################

reaction(‘MP2D + H => MP2DMJ + H2’, [1.960000e+04, 2.4, 4471.0])
reaction(‘MP2D + OH => MP2DMJ + H2O’, [7.020000e+07, 1.6, -35.0])
reaction(‘MP2DMJ => C2H3CO + CH2O’, [5.750000e+23, -2.8, 23540.0])
three_body_reaction(‘C2H3CO + M => C2H3 + CO + M’, [8.600000e+15, 0.0, 23000.0],
efficiencies=’CO:1.875 H2O:16.25 CO2:3.75 CH4:16.25′)
reaction(‘MP2D + H => MP3J’, [1.000000e+13, 0.0, 2900.0])
reaction(‘C2H4 + CH3OCO <=> MP3J’, [2.110000e+11, 0.0, 7350.0])
reaction(‘CO + CH3O <=> CH3OCO’, [1.500000e+11, 0.0, 3000.0])
reaction(‘CO2 + CH3 <=> CH3OCO’, [1.500000e+11, 0.0, 36730.0])

############################ C2 #############################

#C2H5
three_body_reaction( ‘ C2H4 + H + M => C2H5 + M ‘, [12.0e+10, 0, 11030])
reaction( ‘ C2H5 + H => CH3 + CH3 ‘, [14.0e+13, 0, 0])

#C2H4
reaction( ‘ C2H4 => C2H3 + H ‘, [1.0e+12, 0, 50000])
reaction( ‘ C2H4 + H => C2H5’, [0.5e+12, 1, 12500])
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’, [1e+13, 0, 13000])
reaction( ‘ C2H3 + CH4 => C2H4 + CH3’, [3.02e+13, 0, 12580])

#C2H3
three_body_reaction( ‘ C2H2 + H + M => C2H3 + M ‘, [1.23e+11, 1, 10360])
reaction( ‘ C2H3 + H => C2H2 + H2 ‘, [1.0e+13, 0, 2500])

#C2H2
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])

#C2H
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”, [2.05E+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”, [1.2E+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, 19500])
falloff_reaction( “CH4 (+ M) => CH3 + H (+ M)”,
kf = [6.30000E+14, 0, 104000],
kf0 = [1.00000E+17, 0, 86000],
efficiencies = ” C17H34O2:3 C17H33O2:3 C17H33O2O2:3 C17H32O2OOH:3 OOC17H32O2OOH:3 C17ket_MP:3 C19H38O2:3 C19H37O2:3 C19H37O2O2:3 C19H36O2OOH:3 OOC19H36O2OOH:3 C19ket_MST:3 C19H36O2:3 C19H35O2:3 C19H35O2O2:3 C19H34O2OOH:3 OOC19H34O2OOH:3 C19ket_MO:3 C19H34O2:3 C19H33O2:3 C19H33O2O2:3 C19H32O2OOH:3 OOC19H32O2OOH:3 C19ket_MLO:3 C19H32O2:3 C19H31O2:3 C19H31O2O2:3 C19H30O2OOH:3 OOC19H30O2OOH:3 C19ket_MLN: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 = ” C17H34O2:3 C17H33O2:3 C17H33O2O2:3 C17H32O2OOH:3 OOC17H32O2OOH:3 C17ket_MP:3 C19H38O2:3 C19H37O2:3 C19H37O2O2:3 C19H36O2OOH:3 OOC19H36O2OOH:3 C19ket_MST:3 C19H36O2:3 C19H35O2:3 C19H35O2O2:3 C19H34O2OOH:3 OOC19H34O2OOH:3 C19ket_MO:3 C19H34O2:3 C19H33O2:3 C19H33O2O2:3 C19H32O2OOH:3 OOC19H32O2OOH:3 C19ket_MLO:3 C19H32O2:3 C19H31O2:3 C19H31O2O2:3 C19H30O2OOH:3 OOC19H30O2OOH:3 C19ket_MLN: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])
three_body_reaction( “CO2 + M => CO + O + M”, [6.0E+10, 0, 52500])