description: |-
#############################################################

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.

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

generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 11:05:14 +0200
input-files: [Z127_FAME_20210709.cti]

units: {length: cm, quantity: mol, activation-energy: cal/mol}

phases:
– name: gas
thermo: ideal-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]
kinetics: gas
reactions: all
transport: mixture-averaged
state:
T: 300.0
P: 1.01325e+05

species:
– name: C17H34O2
composition: {C: 17, H: 34, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1570.0, 3500.0]
data:
– [-6.71212906, 0.227599781, -1.63698019e-04, 6.0913226e-08, -9.17829426e-12,
-9.13399797e+04, 72.9065166]
– [47.6347765, 0.089136327, -3.14080948e-05, 4.73916071e-09, -2.33379399e-13,
-1.08404908e+05, -213.800451]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H38O2
composition: {C: 19, H: 38, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1590.0, 3500.0]
data:
– [-7.5235356, 0.253593496, -1.82293583e-04, 6.76189138e-08, -1.01132284e-11,
-9.71041567e+04, 80.0324369]
– [55.7521885, 0.0944092844, -3.21197983e-05, 4.65296637e-09, -2.12922184e-13,
-1.17225837e+05, -254.579461]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H36O2
composition: {C: 19, H: 36, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-0.0240342604, 0.21913016, -1.40817847e-04, 4.57724021e-08, -5.98248285e-12,
-8.37356873e+04, 53.2332675]
– [59.943101, 0.0858698597, -2.9767597e-05, 4.64267974e-09, -2.70021412e-13,
-1.05323856e+05, -271.321378]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H34O2
composition: {C: 19, H: 34, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-1.22142744, 0.217389606, -1.41697839e-04, 4.64890673e-08, -6.11071537e-12,
-6.93634183e+04, 58.5005668]
– [60.5955674, 0.0800185064, -2.72219228e-05, 4.09057977e-09, -2.22036541e-13,
-9.16175365e+04, -276.065905]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H32O2
composition: {C: 19, H: 32, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1790.0, 3500.0]
data:
– [-2.53501096, 0.216173021, -1.43316358e-04, 4.76154339e-08, -6.31807509e-12,
-5.49735485e+04, 64.3028988]
– [60.2396271, 0.0758944997, -2.57645248e-05, 3.83449044e-09, -2.03418186e-13,
-7.74468689e+04, -275.096818]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C17H33O2
composition: {C: 17, H: 33, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1570.0, 3500.0]
data:
– [-5.53001428, 0.220809126, -1.58073475e-04, 5.86104792e-08, -8.8140398e-12,
-7.23064813e+04, 71.5470254]
– [46.5991944, 0.0879958558, -3.11818151e-05, 4.72867035e-09, -2.34133929e-13,
-8.86750528e+04, -203.460488]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C17H33O2O2
composition: {C: 17, H: 33, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [4.12866858, 0.13531295, -8.89331232e-05, 2.87037586e-08, -3.67587894e-12,
-6.4716106e+04, 26.9206708]
– [37.7681786, 0.0605584838, -2.66377343e-05, 5.63139231e-09, -4.71383629e-13,
-7.68263296e+04, -155.143375]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C17H32O2OOH
composition: {C: 17, H: 33, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [4.12866858, 0.13531295, -8.89331232e-05, 2.87037586e-08, -3.67587894e-12,
-6.4716106e+04, 26.9206708]
– [37.7681786, 0.0605584838, -2.66377343e-05, 5.63139231e-09, -4.71383629e-13,
-7.68263296e+04, -155.143375]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: OOC17H32O2OOH
composition: {C: 17, H: 33, O: 6}
thermo:
model: NASA7
temperature-ranges: [300.0, 1780.0, 3500.0]
data:
– [6.91495056, 0.141448171, -9.57687121e-05, 3.24081484e-08, -4.346363e-12,
-8.46632899e+04, 15.8608722]
– [48.9601122, 0.0469646617, -1.61477773e-05, 2.58757356e-09, -1.58080022e-13,
-9.96313675e+04, -211.22653]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C17ket_MP
composition: {C: 17, H: 32, O: 5}
thermo:
model: NASA7
temperature-ranges: [300.0, 1780.0, 3500.0]
data:
– [6.91495056, 0.141448171, -9.57687121e-05, 3.24081484e-08, -4.346363e-12,
-8.46632899e+04, 15.8608722]
– [48.9601122, 0.0469646617, -1.61477773e-05, 2.58757356e-09, -1.58080022e-13,
-9.96313675e+04, -211.22653]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H37O2
composition: {C: 19, H: 37, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1590.0, 3500.0]
data:
– [-6.34709309, 0.246833571, -1.76723317e-04, 6.53539506e-08, -9.75792273e-12,
-7.8069872e+04, 78.6982236]
– [54.6335803, 0.0934230718, -3.19964312e-05, 4.67181817e-09, -2.16706941e-13,
-9.74617261e+04, -243.777088]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H37O2O2
composition: {C: 19, H: 37, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1230.0, 3500.0]
data:
– [21.5554517, 0.105511542, 1.18282817e-04, -1.68398913e-07, 4.83897998e-11,
-2.50286494e+04, -53.5376413]
– [-130.612113, 0.600365411, -4.85197511e-04, 1.58690695e-07, -1.8091828e-11,
1.24045714e+04, 712.083738]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H36O2OOH
composition: {C: 19, H: 37, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1230.0, 3500.0]
data:
– [21.5554517, 0.105511542, 1.18282817e-04, -1.68398913e-07, 4.83897998e-11,
-2.50286494e+04, -53.5376413]
– [-130.612113, 0.600365411, -4.85197511e-04, 1.58690695e-07, -1.8091828e-11,
1.24045714e+04, 712.083738]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: OOC19H36O2OOH
composition: {C: 19, H: 37, O: 6}
thermo:
model: NASA7
temperature-ranges: [300.0, 1250.0, 3500.0]
data:
– [16.1954272, 0.0903920843, 3.17136385e-05, -7.35607531e-08, 2.22771796e-11,
-3907.73393, -39.1880342]
– [-62.2995288, 0.341575943, -2.69706992e-04, 8.71969168e-08, -9.87435439e-12,
1.57160051e+04, 357.020397]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19ket_MST
composition: {C: 19, H: 36, O: 5}
thermo:
model: NASA7
temperature-ranges: [300.0, 1070.0, 3500.0]
data:
– [-13.169605, 0.328957616, -3.4144066e-04, 2.00972261e-07, -4.70944937e-11,
-1.12551102e+05, 118.752824]
– [49.8703748, 0.0932941401, -1.10713016e-05, -4.86534525e-09, 9.98405036e-13,
-1.26041658e+05, -189.643838]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H35O2
composition: {C: 19, H: 35, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-0.157106284, 0.215956888, -1.39292391e-04, 4.51597935e-08, -5.85972103e-12,
-6.02641856e+04, 57.0926555]
– [56.5772245, 0.089880597, -3.4228816e-05, 6.24735813e-09, -4.55216117e-13,
-8.06885447e+04, -249.965378]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H35O2O2
composition: {C: 19, H: 35, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [2.29713937, 0.219884021, -1.39708261e-04, 4.45970316e-08, -5.72596272e-12,
-1.03649572e+05, 50.180203]
– [56.828843, 0.0987024571, -3.87236246e-05, 7.19531442e-09, -5.31279781e-13,
-1.23280985e+05, -244.956753]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H34O2OOH
composition: {C: 19, H: 35, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [2.29713937, 0.219884021, -1.39708261e-04, 4.45970316e-08, -5.72596272e-12,
-1.03649572e+05, 50.180203]
– [56.828843, 0.0987024571, -3.87236246e-05, 7.19531442e-09, -5.31279781e-13,
-1.23280985e+05, -244.956753]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: OOC19H34O2OOH
composition: {C: 19, H: 35, O: 6}
thermo:
model: NASA7
temperature-ranges: [300.0, 1540.0, 3500.0]
data:
– [2.38451828, 0.242404779, -1.72926515e-04, 6.54382588e-08, -1.00805556e-11,
-9.26744334e+04, 51.3566583]
– [57.4950107, 0.0992606423, -3.35004083e-05, 5.0806368e-09, -2.82240301e-13,
-1.09648465e+05, -238.315353]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19ket_MO
composition: {C: 19, H: 34, O: 5}
thermo:
model: NASA7
temperature-ranges: [300.0, 1540.0, 3500.0]
data:
– [2.38451828, 0.242404779, -1.72926515e-04, 6.54382588e-08, -1.00805556e-11,
-9.26744334e+04, 51.3566583]
– [57.4950107, 0.0992606423, -3.35004083e-05, 5.0806368e-09, -2.82240301e-13,
-1.09648465e+05, -238.315353]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H33O2
composition: {C: 19, H: 33, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-1.30856134, 0.214011186, -1.39905343e-04, 4.57664202e-08, -5.97318336e-12,
-4.58960329e+04, 62.1504271]
– [57.1954712, 0.0840022248, -3.15645422e-05, 5.64019755e-09, -4.00096882e-13,
-6.69574846e+04, -254.485602]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H33O2O2
composition: {C: 19, H: 33, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1760.0, 3500.0]
data:
– [0.0176458113, 0.229341056, -1.56722232e-04, 5.35320989e-08, -7.27405191e-12,
-5.89715465e+04, 58.2344141]
– [68.1309948, 0.0745379902, -2.47878007e-05, 3.5569356e-09, -1.75307126e-13,
-8.29474454e+04, -308.878538]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H32O2OOH
composition: {C: 19, H: 33, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1760.0, 3500.0]
data:
– [0.0176458113, 0.229341056, -1.56722232e-04, 5.35320989e-08, -7.27405191e-12,
-5.89715465e+04, 58.2344141]
– [68.1309948, 0.0745379902, -2.47878007e-05, 3.5569356e-09, -1.75307126e-13,
-8.29474454e+04, -308.878538]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: OOC19H32O2OOH
composition: {C: 19, H: 33, O: 6}
thermo:
model: NASA7
temperature-ranges: [300.0, 1530.0, 3500.0]
data:
– [1.31186652, 0.242949107, -1.8383698e-04, 7.17571401e-08, -1.12326125e-11,
-7.82017876e+04, 34.3158088]
– [61.4087077, 0.0858331825, -2.98017596e-05, 4.6393971e-09, -2.65661026e-13,
-9.6591421e+04, -281.173958]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19ket_MLO
composition: {C: 19, H: 32, O: 5}
thermo:
model: NASA7
temperature-ranges: [300.0, 1120.0, 3500.0]
data:
– [-12.6774254, 0.306333508, -3.04142417e-04, 1.68374986e-07, -3.72701768e-11,
-8.33813614e+04, 118.501883]
– [46.638229, 0.0944918856, -2.04259578e-05, -5.03858314e-10, 4.25993895e-13,
-9.6668068e+04, -174.384027]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H31O2
composition: {C: 19, H: 31, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1800.0, 3500.0]
data:
– [-0.912524229, 0.208529652, -1.37285435e-04, 4.52738746e-08, -5.96493926e-12,
-2.65324413e+04, 57.9979154]
– [59.5150691, 0.0742461115, -2.53824843e-05, 3.82833735e-09, -2.08614643e-13,
-4.82863749e+04, -269.048825]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H31O2O2
composition: {C: 19, H: 31, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1610.0, 3500.0]
data:
– [-2.7182891, 0.237884651, -1.73440129e-04, 6.36605386e-08, -9.33625668e-12,
-4.83652972e+04, 70.2616632]
– [56.682554, 0.0903049166, -3.59434819e-05, 6.72610918e-09, -4.95506769e-13,
-6.74923687e+04, -244.60178]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19H30O2OOH
composition: {C: 19, H: 31, O: 4}
thermo:
model: NASA7
temperature-ranges: [300.0, 1610.0, 3500.0]
data:
– [-2.7182891, 0.237884651, -1.73440129e-04, 6.36605386e-08, -9.33625668e-12,
-4.83652972e+04, 70.2616632]
– [56.682554, 0.0903049166, -3.59434819e-05, 6.72610918e-09, -4.95506769e-13,
-6.74923687e+04, -244.60178]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: OOC19H30O2OOH
composition: {C: 19, H: 31, O: 6}
thermo:
model: NASA7
temperature-ranges: [300.0, 1690.0, 3500.0]
data:
– [0.795447189, 0.236629171, -1.67753526e-04, 5.93661575e-08, -8.35593051e-12,
-6.62063921e+04, 56.6777851]
– [66.1920071, 0.0818444133, -3.03706057e-05, 5.17171152e-09, -3.39000628e-13,
-8.83104294e+04, -293.138254]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: C19ket_MLN
composition: {C: 19, H: 30, O: 5}
thermo:
model: NASA7
temperature-ranges: [300.0, 1690.0, 3500.0]
data:
– [0.795447189, 0.236629171, -1.67753526e-04, 5.93661575e-08, -8.35593051e-12,
-6.62063921e+04, 56.6777851]
– [66.1920071, 0.0818444133, -3.03706057e-05, 5.17171152e-09, -3.39000628e-13,
-8.83104294e+04, -293.138254]
transport:
model: gas
geometry: nonlinear
diameter: 8.35
well-depth: 750.0
rotational-relaxation: 1.0
– name: O
composition: {O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
2.91222592e+04, 2.05193346]
– [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16,
2.9226012e+04, 4.92229457]
transport:
model: gas
geometry: atom
diameter: 2.75
well-depth: 80.0
note: L1/90
– name: H
composition: {H: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
– [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
transport:
model: gas
geometry: atom
diameter: 2.05
well-depth: 145.0
note: L6/94
– name: OH
composition: {H: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12,
3368.89836, -0.103998477]
– [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15,
3697.80808, 5.84494652]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: HYDROXYLRADIIU3/03
– name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
-917.935173, 0.683010238]
– [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16,
-813.065581, -1.02432865]
transport:
model: gas
geometry: linear
diameter: 2.92
well-depth: 38.0
polarizability: 0.79
rotational-relaxation: 280.0
note: REFELEMENTtpis78
– name: H2O
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12,
-3.0293726e+04, -0.84900901]
– [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15,
-2.9885894e+04, 6.88255]
transport:
model: gas
geometry: nonlinear
diameter: 2.605
well-depth: 572.4
dipole: 1.844
rotational-relaxation: 4.0
note: L5/89
– name: HO2
composition: {H: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 5000.0]
data:
– [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12,
264.018485, 3.7166622]
– [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16,
31.0206839, 2.95767672]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 1.0
note: T1/09
– name: H2O2
composition: {H: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12,
-1.77067437e+04, 3.27373319]
– [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14,
-1.80071775e+04, 0.664970694]
transport:
model: gas
geometry: nonlinear
diameter: 3.458
well-depth: 107.4
rotational-relaxation: 3.8
note: T8/03
– name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12,
-1046.97628, 2.96747038]
– [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15,
-923.948688, 5.87188762]
transport:
model: gas
geometry: linear
diameter: 3.621
well-depth: 97.53
polarizability: 1.76
rotational-relaxation: 4.0
note: REFELEMENTG8/02
– name: O2
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
-1063.94356, 3.65767573]
– [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15,
-1215.97718, 3.41536279]
transport:
model: gas
geometry: linear
diameter: 3.458
well-depth: 107.4
polarizability: 1.6
rotational-relaxation: 3.8
note: REFELEMENTRUS89
– name: CH4
composition: {H: 4, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [5.14825732, -0.013700241, 4.93749414e-05, -4.91952339e-08, 1.70097299e-11,
-1.02453222e+04, -4.63322726]
– [1.911786, 9.6026796e-03, -3.38387841e-06, 5.3879724e-10, -3.19306807e-14,
-1.00992136e+04, 8.48241861]
transport:
model: gas
geometry: nonlinear
diameter: 3.746
well-depth: 141.4
polarizability: 2.6
rotational-relaxation: 13.0
note: RRHOg8/99
– name: CH3
composition: {H: 3, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12,
1.6422716e+04, 1.6735354]
– [2.9781206, 5.797852e-03, -1.97558e-06, 3.072979e-10, -1.7917416e-14,
1.6509513e+04, 4.7224799]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144.0
note: IU0702
– name: CH2
composition: {H: 2, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.19331325, -2.33105184e-03, 8.15676451e-06, -6.62985981e-09, 1.93233199e-12,
5.03662246e+04, -0.74673431]
– [3.13501686, 2.89593926e-03, -8.1666809e-07, 1.13572697e-10, -6.36262835e-15,
5.05040504e+04, 4.06030621]
transport:
model: gas
geometry: linear
diameter: 3.8
well-depth: 144.0
note: SINGLETIU3/03
– name: CH
composition: {H: 1, C: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.4897583, 3.243216e-04, -1.6899751e-06, 3.162842e-09, -1.4061803e-12,
7.0660755e+04, 2.0842841]
– [2.5209369, 1.7653639e-03, -4.614766e-07, 5.9289675e-11, -3.3474501e-15,
7.0994878e+04, 7.4051829]
transport:
model: gas
geometry: linear
diameter: 2.75
well-depth: 80.0
note: IU3/03
– name: CH3O
composition: {H: 3, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11,
1307.72484, 6.57240864]
– [4.75779238, 7.44142474e-03, -2.69705176e-06, 4.38090504e-10, -2.63537098e-14,
390.139164, -1.96680028]
transport:
model: gas
geometry: nonlinear
diameter: 3.69
well-depth: 417.0
dipole: 1.7
rotational-relaxation: 2.0
note: METHOXYRADIU1/03
– name: CH2O
composition: {H: 2, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.79372312, -9.90833322e-03, 3.7321999e-05, -3.79285237e-08, 1.31772641e-11,
-1.43227879e+04, 0.602798058]
– [3.16952665, 6.1932056e-03, -2.25056366e-06, 3.6597566e-10, -2.20149458e-14,
-1.44922756e+04, 6.04207898]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498.0
rotational-relaxation: 2.0
note: Formaldehydeg8/88
– name: HCO
composition: {H: 1, C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.2375461, -3.32075257e-03, 1.40030264e-05, -1.34239995e-08, 4.37416208e-12,
3872.41185, 3.30834869]
– [3.92001542, 2.52279324e-03, -6.71004164e-07, 1.05615948e-10, -7.43798261e-15,
3653.42928, 3.58077056]
transport:
model: gas
geometry: nonlinear
diameter: 3.59
well-depth: 498.0
note: T5/03
– name: CO
composition: {C: 1, O: 1}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.5795335, -6.1035369e-04, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13,
-1.4344086e+04, 3.5084093]
– [3.0484859, 1.3517281e-03, -4.8579405e-07, 7.8853644e-11, -4.6980746e-15,
-1.4266117e+04, 6.0170977]
transport:
model: gas
geometry: linear
diameter: 3.65
well-depth: 98.1
polarizability: 1.95
rotational-relaxation: 1.8
note: RUS79
– name: CO2
composition: {C: 1, O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.356813, 8.9841299e-03, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13,
-4.8371971e+04, 9.9009035]
– [4.6365111, 2.7414569e-03, -9.9589759e-07, 1.6038666e-10, -9.1619857e-15,
-4.9024904e+04, -1.9348955]
transport:
model: gas
geometry: linear
diameter: 3.763
well-depth: 244.0
polarizability: 2.65
rotational-relaxation: 2.1
note: L7/88
– name: C2H
composition: {H: 1, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [2.89867676, 0.0132988489, -2.80733327e-05, 2.89484755e-08, -1.07502351e-11,
6.7061605e+04, 6.18547632]
– [3.66270248, 3.82492252e-03, -1.366325e-06, 2.1345504e-10, -1.23216848e-14,
6.7168379e+04, 3.92205792]
transport:
model: gas
geometry: linear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 2.5
note: T5/10
– name: C2H2
composition: {H: 2, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [0.808679682, 0.0233615762, -3.55172234e-05, 2.80152958e-08, -8.50075165e-12,
2.64289808e+04, 13.9396761]
– [4.65878489, 4.88396667e-03, -1.60828888e-06, 2.46974544e-10, -1.38605959e-14,
2.57594042e+04, -3.99838194]
transport:
model: gas
geometry: linear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 2.5
note: acetyleneg1/91
– name: C2H3
composition: {H: 3, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.36377642, 2.65765722e-04, 2.79620704e-05, -3.72986942e-08, 1.51590176e-11,
3.44749589e+04, 7.91510092]
– [4.15026763, 7.54021341e-03, -2.62997847e-06, 4.15974048e-10, -2.45407509e-14,
3.3856638e+04, 1.72812235]
transport:
model: gas
geometry: nonlinear
diameter: 4.1
well-depth: 209.0
rotational-relaxation: 1.0
note: VinylRadiATcT/A
– name: C2H4
composition: {H: 4, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [3.95920063, -7.57051373e-03, 5.70989993e-05, -6.91588352e-08, 2.6988419e-11,
5089.77598, 4.09730213]
– [3.99182724, 0.0104833908, -3.71721342e-06, 5.94628366e-10, -3.53630386e-14,
4268.65851, -0.269081762]
transport:
model: gas
geometry: nonlinear
diameter: 3.971
well-depth: 280.8
rotational-relaxation: 1.5
note: g1/00
– name: C2H5
composition: {H: 5, C: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 6000.0]
data:
– [4.24185905, -3.56905235e-03, 4.82667202e-05, -5.85401009e-08, 2.25804514e-11,
1.29690344e+04, 4.44703782]
– [4.32195633, 0.0123930542, -4.3968096e-06, 7.03519917e-10, -4.18435239e-14,
1.21759475e+04, 0.171103809]
transport:
model: gas
geometry: nonlinear
diameter: 4.302
well-depth: 252.3
rotational-relaxation: 1.5
note: ethylradicIU1/07
– name: MP2D
composition: {H: 6, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1391.0, 5000.0]
data:
– [1.77047626, 0.0458371111, -3.31861252e-05, 1.29603705e-08, -2.11172231e-12,
-3.94430531e+04, 20.5902591]
– [13.9328766, 0.0163953722, -5.4110181e-06, 8.17304314e-10, -4.65384617e-14,
-4.35817016e+04, -44.3946639]
transport:
model: gas
geometry: nonlinear
diameter: 5.137
well-depth: 429.9
dipole: 1.706
polarizability: 6.94
rotational-relaxation: 1.0
note: 1/26/7THERM
– name: MP2DMJ
composition: {H: 5, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1391.0, 5000.0]
data:
– [3.33358736, 0.045287223, -3.75332781e-05, 1.58798086e-08, -2.71244352e-12,
-1.56896797e+04, 9.61623922]
– [16.8847567, 0.0111178481, -3.9261685e-06, 6.2189866e-10, -3.64954634e-14,
-2.01393309e+04, -62.263448]
transport:
model: gas
geometry: nonlinear
diameter: 5.137
well-depth: 429.9
dipole: 1.706
polarizability: 6.94
rotational-relaxation: 1.0
note: 12/9/6
– name: MP3J
composition: {H: 7, C: 4, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1385.0, 5000.0]
data:
– [3.88501954, 0.0398316416, -2.32542928e-05, 7.12054932e-09, -9.19086271e-13,
-2.98078584e+04, 11.2039846]
– [13.9675899, 0.0184327888, -6.15409917e-06, 9.35300632e-10, -5.3440788e-14,
-3.35844249e+04, -43.8102056]
transport:
model: gas
geometry: nonlinear
diameter: 5.48
well-depth: 452.2
dipole: 1.703
polarizability: 8.97
rotational-relaxation: 1.0
note: 2/15/7THERM
– name: C2H3CO
composition: {H: 3, C: 3, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1393.0, 5000.0]
data:
– [1.05143589, 0.0306932973, -2.65560368e-05, 1.18183987e-08, -2.11589812e-12,
6878.79551, 20.4173489]
– [9.99505311, 7.34623223e-03, -2.56370222e-06, 4.0346227e-10, -2.3631733e-14,
4005.2216, -26.7674022]
transport:
model: gas
geometry: nonlinear
diameter: 4.12
well-depth: 443.2
rotational-relaxation: 1.0
note: 6/26/95THERM
– name: CH3OCO
composition: {H: 3, C: 2, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1601.0, 5000.0]
data:
– [4.16215406, 0.0138037511, -3.08486109e-07, -4.56430814e-09, 1.46909632e-12,
-2.11640115e+04, 8.68327214]
– [9.73659803, 7.42432713e-03, -2.65641779e-06, 4.25031143e-10, -2.51824924e-14,
-2.37525535e+04, -23.5950854]
transport:
model: gas
geometry: nonlinear
diameter: 4.037
well-depth: 395.0
dipole: 1.3
rotational-relaxation: 1.0
note: 8/31/99THERM
– name: MD2D
composition: {H: 20, C: 11, O: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1385.0, 5000.0]
data:
– [-0.0657029312, 0.131279364, -8.88628098e-05, 3.08826068e-08, -4.39530562e-12,
-6.09976286e+04, 40.8524852]
– [38.0577343, 0.0454143617, -1.54448984e-05, 2.39041352e-09, -1.38471812e-13,
-7.4590748e+04, -165.088422]
transport:
model: gas
geometry: nonlinear
diameter: 6.807
well-depth: 636.2
dipole: 1.7
polarizability: 21.69
rotational-relaxation: 1.0
note: 1/26/7THERM
– name: CH2CO
composition: {H: 2, C: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
– [2.974971, 0.01211871, -2.345046e-06, -6.466685e-09, 3.905649e-12,
-7632.637, 8.673553]
– [6.038817, 5.80484e-03, -1.920954e-06, 2.794485e-10, -1.458868e-14,
-8583.402, -7.657581]
transport:
model: gas
geometry: nonlinear
diameter: 3.97
well-depth: 436.0
rotational-relaxation: 2.0
note: ‘121686’
– name: C6H11CHO
composition: {H: 12, C: 7, O: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1389.0, 5000.0]
data:
– [-0.099286374, 0.0834775014, -6.22544098e-05, 2.43060424e-08, -3.89470907e-12,
-2.28849944e+04, 31.5081061]
– [23.7585355, 0.0260071535, -8.7022624e-06, 1.33368395e-09, -7.67899026e-14,
-3.09914937e+04, -96.0007097]
transport:
model: gas
geometry: nonlinear
diameter: 6.506
well-depth: 581.3
dipole: 2.0
rotational-relaxation: 1.0
note: 1/29/7THERM

reactions:
– equation: C17H34O2 => 7 C2H4 + C2H2 + CH + H2 + HO2 # Reaction 1
rate-constant: {A: 9.0e+11, b: 1.5, Ea: 75000}
– equation: C17H34O2 + O2 => C17H33O2 + HO2 # Reaction 2
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 30000}
– equation: C17H34O2 + OH => C17H33O2 + H2O # Reaction 3
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C17H34O2 + H => C17H33O2 + H2 # Reaction 4
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: C17H34O2 + HO2 => C17H33O2 + H2O2 # Reaction 5
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C17H33O2 + O2 => C17H33O2O2 # Reaction 6
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 4500.0}
– equation: C17H33O2O2 => C17H32O2OOH # Reaction 7
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C17H32O2OOH + O2 => OOC17H32O2OOH # Reaction 8
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC17H32O2OOH => C17ket_MP + OH # Reaction 9
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C17ket_MP => C6H11CHO + 2 CH3OCO + C2H4 + 2 C2H3 + 2 H2 # Reaction 10
rate-constant: {A: 8.98e+15, b: 0.0, Ea: 4.3e+04}
– equation: C6H11CHO + O2 => 2 C2H4 + C2H3 + CO + HO2 # Reaction 11
rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04}
– equation: C17H33O2 => 5 C2H4 + C2H + 2 H2 + MP2D + CH2 # Reaction 12
rate-constant: {A: 8.0e+12, b: 0.0, Ea: 2.87e+04}
– equation: C19H38O2 => 8 C2H4 + C2H2 + H2 + HO2 + CH # Reaction 13
rate-constant: {A: 9.0e+11, b: 1.5, Ea: 75000}
– equation: C19H38O2 + O2 => C19H37O2 + HO2 # Reaction 14
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 30000}
– equation: C19H38O2 + OH => C19H37O2 + H2O # Reaction 15
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C19H38O2 + H => C19H37O2 + H2 # Reaction 16
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: C19H38O2 + HO2 => C19H37O2 + H2O2 # Reaction 17
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C19H37O2 + O2 => C19H37O2O2 # Reaction 18
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 4400.0}
– equation: C19H37O2O2 => C19H36O2OOH # Reaction 19
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C19H36O2OOH + O2 => OOC19H36O2OOH # Reaction 20
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC19H36O2OOH => C19ket_MST + OH # Reaction 21
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C19ket_MST => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3 + 2 H2 # Reaction 22
rate-constant: {A: 8.98e+15, b: 0.0, Ea: 4.3e+04}
– equation: C19H37O2 => 6 C2H4 + C2H + 2 H2 + MP2D + CH2 # Reaction 23
rate-constant: {A: 8.0e+12, b: 0.0, Ea: 2.87e+04}
– equation: C19H36O2 => 7 C2H4 + 2 C2H2 + CH + H2 + HO2 # Reaction 24
rate-constant: {A: 9.0e+11, b: 1.5, Ea: 75000}
– equation: C19H36O2 + O2 => C19H35O2 + HO2 # Reaction 25
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 30000}
– equation: C19H36O2 + OH => C19H35O2 + H2O # Reaction 26
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C19H36O2 + H => C19H35O2 + H2 # Reaction 27
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: C19H36O2 + HO2 => C19H35O2 + H2O2 # Reaction 28
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C19H35O2 + O2 => C19H35O2O2 # Reaction 29
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 6000.0}
– equation: C19H35O2O2 => C19H34O2OOH # Reaction 30
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C19H34O2OOH + O2 => OOC19H34O2OOH # Reaction 31
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC19H34O2OOH => C19ket_MO + OH # Reaction 32
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C19ket_MO => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3 + H2 # Reaction 33
rate-constant: {A: 8.98e+15, b: 0.0, Ea: 4.3e+04}
– equation: C19H35O2 => 6 C2H4 + C2H + H2 + MP2D + CH2 # Reaction 34
rate-constant: {A: 8.0e+12, b: 0.0, Ea: 2.87e+04}
– equation: C19H34O2 => 7 C2H4 + 2 C2H2 + HO2 + CH # Reaction 35
rate-constant: {A: 9.0e+11, b: 1.5, Ea: 75000}
– equation: C19H34O2 + O2 => C19H33O2 + HO2 # Reaction 36
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 30000}
– equation: C19H34O2 + OH => C19H33O2 + H2O # Reaction 37
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C19H34O2 + H => C19H33O2 + H2 # Reaction 38
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 2500.0}
– equation: C19H34O2 + HO2 => C19H33O2 + H2O2 # Reaction 39
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C19H33O2 + O2 => C19H33O2O2 # Reaction 40
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 8000.0}
– equation: C19H33O2O2 => C19H32O2OOH # Reaction 41
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C19H32O2OOH + O2 => OOC19H32O2OOH # Reaction 42
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC19H32O2OOH => C19ket_MLO + OH # Reaction 43
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C19ket_MLO => C6H11CHO + 2 CH3OCO + 2 C2H4 + 2 C2H3 # Reaction 44
rate-constant: {A: 8.98e+15, b: 0.0, Ea: 4.3e+04}
– equation: C19H33O2 => 6 C2H4 + C2H + MP2D + CH2 # Reaction 45
rate-constant: {A: 8.0e+12, b: 0.0, Ea: 2.87e+04}
– equation: C19H32O2 => 6 C2H4 + 3 C2H2 + HO2 + CH # Reaction 46
rate-constant: {A: 9.0e+11, b: 1.5, Ea: 75000}
– equation: C19H32O2 + O2 => C19H31O2 + HO2 # Reaction 47
rate-constant: {A: 2.0e+15, b: 0.0, Ea: 30000}
– equation: C19H32O2 + OH => C19H31O2 + H2O # Reaction 48
rate-constant: {A: 3.0e+07, b: 1.85, Ea: 58.5}
– equation: C19H32O2 + H => C19H31O2 + H2 # Reaction 49
rate-constant: {A: 2.0e+08, b: 2.0, Ea: 4500.0}
– equation: C19H32O2 + HO2 => C19H31O2 + H2O2 # Reaction 50
rate-constant: {A: 2.12e+14, b: 0.0, Ea: 1.769e+04}
– equation: C19H31O2 + O2 => C19H31O2O2 # Reaction 51
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.15e+04}
– equation: C19H31O2O2 => C19H30O2OOH # Reaction 52
rate-constant: {A: 5.51e+13, b: 0.0, Ea: 1.9e+04}
– equation: C19H30O2OOH + O2 => OOC19H30O2OOH # Reaction 53
rate-constant: {A: 2.0e+11, b: 0.0, Ea: 0.0}
– equation: OOC19H30O2OOH => C19ket_MLN + OH # Reaction 54
rate-constant: {A: 8.91e+10, b: 0.0, Ea: 1.7e+04}
– equation: C19ket_MLN => C6H11CHO + 2 CH3OCO + 2 C2H4 + C2H3 + C2H # Reaction 55
rate-constant: {A: 8.98e+15, b: 0.0, Ea: 4.3e+04}
– equation: C19H31O2 => 4 C2H4 + 2 C2H3 + C2H + MP2D + CH2 # Reaction 56
rate-constant: {A: 8.0e+12, b: 0.0, Ea: 2.87e+04}
– equation: MP2D + H => MP2DMJ + H2 # Reaction 57
rate-constant: {A: 1.96e+04, b: 2.4, Ea: 4471.0}
– equation: MP2D + OH => MP2DMJ + H2O # Reaction 58
rate-constant: {A: 7.02e+07, b: 1.6, Ea: -35.0}
– equation: MP2DMJ => C2H3CO + CH2O # Reaction 59
rate-constant: {A: 5.75e+23, b: -2.8, Ea: 2.354e+04}
– equation: C2H3CO + M => C2H3 + CO + M # Reaction 60
type: three-body
rate-constant: {A: 8.6e+15, b: 0.0, Ea: 2.3e+04}
efficiencies: {CO: 1.875, H2O: 16.25, CO2: 3.75, CH4: 16.25}
– equation: MP2D + H => MP3J # Reaction 61
rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2900.0}
– equation: C2H4 + CH3OCO <=> MP3J # Reaction 62
rate-constant: {A: 2.11e+11, b: 0.0, Ea: 7350.0}
– equation: CO + CH3O <=> CH3OCO # Reaction 63
rate-constant: {A: 1.5e+11, b: 0.0, Ea: 3000.0}
– equation: CO2 + CH3 <=> CH3OCO # Reaction 64
rate-constant: {A: 1.5e+11, b: 0.0, Ea: 3.673e+04}
– equation: ‘ C2H4 + H + M => C2H5 + M ‘ # Reaction 65
type: three-body
rate-constant: {A: 1.2e+11, b: 0, Ea: 11030}
– equation: ‘ C2H5 + H => CH3 + CH3 ‘ # Reaction 66
rate-constant: {A: 1.4e+14, b: 0, Ea: 0}
– equation: ‘ C2H4 => C2H3 + H ‘ # Reaction 67
rate-constant: {A: 1.0e+12, b: 0, Ea: 50000}
– equation: ‘ C2H4 + H => C2H5’ # Reaction 68
rate-constant: {A: 5.0e+11, b: 1, Ea: 12500}
– equation: ‘ C2H4 + O => HCO + CH3 ‘ # Reaction 69
rate-constant: {A: 3.31e+12, b: 0, Ea: 1130}
– equation: ‘ HCO + CH3 => C2H4 + O’ # Reaction 70
rate-constant: {A: 1.58e+11, b: 0, Ea: 25000}
– equation: ‘ C2H4 + OH => C2H3 + H2O ‘ # Reaction 71
rate-constant: {A: 4.79e+12, b: 0, Ea: 1230}
– equation: ‘ C2H3 + H2O => C2H4 + OH’ # Reaction 72
rate-constant: {A: 1.2e+12, b: 0, Ea: 14000}
– equation: ‘ C2H4 + CH3 => C2H3 + CH4’ # Reaction 73
rate-constant: {A: 1.0e+13, b: 0, Ea: 13000}
– equation: ‘ C2H3 + CH4 => C2H4 + CH3’ # Reaction 74
rate-constant: {A: 3.02e+13, b: 0, Ea: 12580}
– equation: ‘ C2H2 + H + M => C2H3 + M ‘ # Reaction 75
type: three-body
rate-constant: {A: 1.23e+11, b: 1, Ea: 10360}
– equation: ‘ C2H3 + H => C2H2 + H2 ‘ # Reaction 76
rate-constant: {A: 1.0e+13, b: 0, Ea: 2500}
– equation: ‘ C2H + H + M => C2H2 + M ‘ # Reaction 77
type: three-body
rate-constant: {A: 1.1e+09, b: 1, Ea: 770}
– equation: ‘ C2H2 + H => C2H + H2 ‘ # Reaction 78
rate-constant: {A: 2.0e+14, b: 0, Ea: 19000}
– equation: ‘ C2H2 + OH => C2H + H2O ‘ # Reaction 79
rate-constant: {A: 8.0e+12, b: 0, Ea: 5000}
– equation: ‘ C2H + H2O => C2H2 + OH ‘ # Reaction 80
rate-constant: {A: 5.37e+12, b: 0, Ea: 16360}
– equation: ‘ C2H2 + O => C2H + OH ‘ # Reaction 81
rate-constant: {A: 3.24e+15, b: 0.6, Ea: 12000}
– equation: ‘ C2H + OH => C2H2 + O ‘ # Reaction 82
rate-constant: {A: 2.95e+14, b: 0.6, Ea: 910}
– equation: ‘ C2H + O2 => HCO + CO ‘ # Reaction 83
rate-constant: {A: 1.0e+13, b: 0, Ea: 6500}
– equation: ‘ HCO + CO => C2H + O2 ‘ # Reaction 84
rate-constant: {A: 8.51e+12, b: 0, Ea: 138400}
– equation: H + O2 => OH + O # Reaction 85
rate-constant: {A: 2.05e+14, b: 0, Ea: 16800}
– equation: OH + O => H + O2 # Reaction 86
rate-constant: {A: 1.4e+13, b: 0, Ea: 690}
– equation: O + H2 => OH + H # Reaction 87
rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
– equation: OH + H => O + H2 # Reaction 88
rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
– equation: H2 + OH => H2O + H # Reaction 89
rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
– equation: H2O + H => H2 + OH # Reaction 90
rate-constant: {A: 7.0e+09, b: 1.3, Ea: 18588}
– equation: OH + OH => O + H2O # Reaction 91
rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
– equation: O + H2O => OH + OH # Reaction 92
rate-constant: {A: 5.9e+09, b: 1.3, Ea: 17029}
– equation: H + O2 + M => HO2 + M # Reaction 93
type: three-body
rate-constant: {A: 1.2e+18, b: -0.8, Ea: 0}
efficiencies: {CH4: 6.5, CO: 0.75, CO2: 1.5, H2: 1, H2O: 6.5, N2: 0.4,
O2: 0.4}
– equation: H + HO2 => OH + OH # Reaction 94
rate-constant: {A: 1.5e+14, b: 0, Ea: 1004}
– equation: H + HO2 => H2 + O2 # Reaction 95
rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
– equation: OH + HO2 => H2O + O2 # Reaction 96
rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
– equation: CO + OH => CO2 + H # Reaction 97
rate-constant: {A: 1.51e+07, b: 1.3, Ea: -758}
– equation: CO2 + H => CO + OH # Reaction 98
rate-constant: {A: 1.57e+09, b: 1.3, Ea: 19500}
– equation: CH4 (+ M) => CH3 + H (+ M) # Reaction 99
type: falloff
low-P-rate-constant: {A: 1.0e+17, b: 0, Ea: 86000}
high-P-rate-constant: {A: 6.3e+14, b: 0, Ea: 104000}
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}
– equation: CH3 + H (+ M) => CH4 (+ M) # Reaction 100
type: falloff
low-P-rate-constant: {A: 8.25e+14, b: 0, Ea: -19310}
high-P-rate-constant: {A: 5.2e+12, b: 0, Ea: -1310}
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}
– equation: CH4 + H => CH3 + H2 # Reaction 101
rate-constant: {A: 2.2e+04, b: 3, Ea: 8750}
– equation: CH3 + H2 => CH4 + H # Reaction 102
rate-constant: {A: 957.0, b: 3, Ea: 8750}
– equation: CH4 + OH => CH3 + H2O # Reaction 103
rate-constant: {A: 1.6e+06, b: 2.1, Ea: 2460}
– equation: CH3 + H2O => CH4 + OH # Reaction 104
rate-constant: {A: 3.02e+05, b: 2.1, Ea: 17422}
– equation: CH3 + O => CH2O + H # Reaction 105
rate-constant: {A: 6.8e+13, b: 0, Ea: 0}
– equation: CH2O + H => HCO + H2 # Reaction 106
rate-constant: {A: 5.0e+13, b: 0, Ea: 3991}
– equation: CH2O + OH => HCO + H2O # Reaction 107
rate-constant: {A: 1.2e+14, b: 0, Ea: 1100}
– equation: HCO + H => CO + H2 # Reaction 108
rate-constant: {A: 4.0e+13, b: 0, Ea: 0}
– equation: HCO + M => CO + H + M # Reaction 109
type: three-body
rate-constant: {A: 1.6e+14, b: 0, Ea: 14700}
– equation: CH3 + O2 => CH3O + O # Reaction 110
rate-constant: {A: 5.0e+13, b: 0, Ea: 25652}
– equation: CH3O + H => CH2O + H2 # Reaction 111
rate-constant: {A: 2.0e+13, b: 0, Ea: 0}
– equation: CH3O + M => CH2O + H + M # Reaction 112
type: three-body
rate-constant: {A: 2.4e+13, b: 0, Ea: 28812}
– equation: HO2 + HO2 => H2O2 + O2 # Reaction 113
rate-constant: {A: 8.0e+13, b: 0, Ea: 0}
– equation: H2O2 + M => OH + OH + M # Reaction 114
type: three-body
rate-constant: {A: 1.3e+17, b: 0, Ea: 45500}
– equation: OH + OH + M => H2O2 + M # Reaction 115
type: three-body
rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
– equation: H2O2 + OH => H2O + HO2 # Reaction 116
rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
– equation: H2O + HO2 => H2O2 + OH # Reaction 117
rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
– equation: OH + H + M => H2O + M # Reaction 118
type: three-body
rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
– equation: H + H + M => H2 + M # Reaction 119
type: three-body
rate-constant: {A: 1.8e+18, b: -1, Ea: 0}
– equation: ‘ CH3 + OH => CH2 + H2O ‘ # Reaction 120
rate-constant: {A: 7.6e+06, b: 2.0, Ea: 5000}
– equation: ‘ CH2 + O => CO + H2 ‘ # Reaction 121
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH2 + OH => CH + H2O ‘ # Reaction 122
rate-constant: {A: 4.0e+07, b: 2.0, Ea: 3000}
– equation: ‘ CH + O => CO + H ‘ # Reaction 123
rate-constant: {A: 5.7e+13, b: 0, Ea: 0}
– equation: ‘ CH + OH => HCO + H ‘ # Reaction 124
rate-constant: {A: 3.0e+13, b: 0, Ea: 0}
– equation: ‘ CH + O2 => HCO + O ‘ # Reaction 125
rate-constant: {A: 3.3e+13, b: 0, Ea: 0}
– equation: ‘ CH + CO2 => HCO + CO ‘ # Reaction 126
rate-constant: {A: 8.4e+13, b: 0, Ea: 200}
– equation: CO2 + M => CO + O + M # Reaction 127
type: three-body
rate-constant: {A: 6.0e+10, b: 0, Ea: 52500}