####################################################################
#
# Z153 mechanism, multicomponent fuel mixture
# Fuel molecules: IC8H18, NC10H22, NC12H26, IC12H26, DECALIN, TMBENZ, C10H7CH3
#
# Use all seven fuel components or any
# combination of the seven.
#
# Develped by N. Zetttervall at FOI, Sweden
# 2024-05-06
#
####################################################################

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

ideal_gas(name = “gas”,
elements = ” H O C N “,
species = “”” NC12H26 NC12H25 NC12H25O2
NC12H24OOH NC12H24 NC12ket NOOC12H24OOH C5H11CO

IC12H26 IC12H25 IC12H25O2
IC12H24OOH IC12H24 IC12ket IOOC12H24OOH

NC10H22 C10H21 C10H21O2
C10H20OOH C10H20 C10ket OOC10H20OOH

IC8H18 C8H17 C8H17O2
C8H16OOH C8H16 C8ket OOC8H16OOH

C10H7CH3 C10H7 C5H4 C4H4 C4H3 C4H2

TMBENZ O-XYLCH2 O-XYLCH2OO O-CH2TOLCH2OOH O2CH2TOLCH2OOH TMBKET

DECALIN RDECALIN RDECOO
QDECOOH ZDECA KHDECA C10H16

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, Creck 17790
#
####################################################################

#
# C8 species
#

species(name=u’IC8H18′,
atoms=’C:8 H:18′,
thermo=(NASA([300.00, 1390.00],
[-5.96912082E+00, 1.20872170E-01, -9.61538218E-05,
4.13489290E-08, -7.18982937E-12, -3.02675122E+04,
5.27954202E+01]),
NASA([1390.00, 3500.00],
[ 2.06155885E+01, 4.43694094E-02, -1.35968858E-05,
1.75327621E-09, -6.83090867E-14, -3.76580614E+04,
-8.42148794E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=494.0,
rot_relax=1.0))

#species(name=u’IC8H17′,
species(name=u’C8H17′,
atoms=’C:8 H:17′,
thermo=(NASA([300.00, 1530.00],
[-3.32961207E+00, 1.08192845E-01, -8.23053436E-05,
3.33403496E-08, -5.36943681E-12, -8.90625182E+03,
4.16697270E+01]),
NASA([1530.00, 3500.00],
[ 2.65104230E+01, 3.01796816E-02, -5.82184988E-06,
1.42085775E-11, 7.60110768E-14, -1.80373025E+04,
-1.14981197E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=494.0,
rot_relax=1.0))

#species(name=u’IC8H16′,
species(name=u’C8H16′,
atoms=’C:8 H:16′,
thermo=(NASA([300.00, 1400.00],
[-5.35586582E+00, 1.10622059E-01, -8.69521730E-05,
3.69705048E-08, -6.36990286E-12, -1.56875145E+04,
5.11323812E+01]),
NASA([1400.00, 3500.00],
[ 1.88616063E+01, 4.14292819E-02, -1.28170543E-05,
1.66806735E-09, -6.58961701E-14, -2.24684067E+04,
-7.38514297E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=494.0,
rot_relax=1.0))

#species(name=u’IC8H17-OO’,
species(name=u’C8H17O2′,
atoms=’C:8 H:17 O:2′,
thermo=(NASA([300.00, 1600.00],
[-7.10506923E-01, 1.10651259E-01, -7.84323095E-05,
2.83662136E-08, -4.13091825E-12, -2.71499187E+04,
3.97240936E+01]),
NASA([1600.00, 3500.00],
[ 2.43863221E+01, 4.79091863E-02, -1.96116165E-05,
3.85759153E-09, -3.01446048E-13, -3.51809040E+04,
-9.31491997E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=594.0,
rot_relax=1.0))

#species(name=u’IC8-QOOH’,
species(name=u’C8H16OOH’,
atoms=’C:8 H:17 O:2′,
thermo=(NASA([300.00, 1560.00],
[-9.92411233E-01, 1.15564272E-01, -8.55006187E-05,
3.21444828E-08, -4.84207190E-12, -2.07364398E+04,
4.13504180E+01]),
NASA([1560.00, 3500.00],
[ 2.59202581E+01, 4.65574276E-02, -1.91478836E-05,
3.78861311E-09, -2.97862013E-13, -2.91331926E+04,
-1.00455337E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=594.0,
rot_relax=1.0))

#species(name=u’IC8-OOQOOH’,
species(name=u’OOC8H16OOH’,
atoms=’C:8 H:17 O:4′,
thermo=(NASA([300.00, 1710.00],
[ 1.76391327E+00, 1.17165508E-01, -8.22495001E-05,
2.88756269E-08, -4.02536985E-12, -3.88136498E+04,
3.19375985E+01]),
NASA([1710.00, 3500.00],
[ 3.48314225E+01, 3.98146097E-02, -1.43978345E-05,
2.42273588E-09, -1.57988116E-13, -5.01227380E+04,
-1.45334518E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=594.0,
rot_relax=1.0))

#species(name=u’IC8-OQOOH’,
species(name=u’C8ket’,
atoms=’C:8 H:16 O:3′,
thermo=(NASA([300.00, 1770.00],
[ 5.55148980E-01, 1.08861959E-01, -7.47017874E-05,
2.54874628E-08, -3.44492892E-12, -5.72310011E+04,
3.59135548E+01]),
NASA([1770.00, 3500.00],
[ 3.33140926E+01, 3.48304479E-02, -1.19632189E-05,
1.85711682E-09, -1.07309433E-13, -6.88276671E+04,
-1.40834098E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.17,
well_depth=594.0,
rot_relax=1.0))

#
# C10H7CH3, C10H7, C5 and C4 species
#

species(name=u’C10H7CH3′,
atoms=’C:11 H:10′,
thermo=(NASA([200.00, 1700.00],
[-7.17710534E+00, 1.11036086E-01, -8.41733896E-05,
3.13190543E-08, -4.55530610E-12, 1.17887310E+04,
5.70191587E+01]),
NASA([1700.00, 3500.00],
[ 3.19556671E+01, 1.89589747E-02, -2.92887930E-06,
-5.41537998E-10, 1.30075116E-13, -1.51641167E+03,
-1.52538802E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.35,
well_depth=660.0,
rot_relax=1.0))

species(name=u’C10H7′,
atoms=’C:10 H:7′,
thermo=(NASA([200.00, 1490.00],
[-6.45168838E+00, 9.70877508E-02, -8.18046543E-05,
3.42887110E-08, -5.63511100E-12, 4.58966205E+04,
5.34576808E+01]),
NASA([1490.00, 3500.00],
[ 2.12397127E+01, 2.27484190E-02, -6.96640086E-06,
8.04033892E-10, -1.68765826E-14, 3.76445830E+04,
-9.11799918E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’C5H4′,
atoms=’C:5 H:4′,
thermo=(NASA([200.00, 1310.00],
[-1.67820643E+00, 4.25528463E-02, -3.59188817E-05,
1.59603181E-08, -2.88254699E-12, 6.22946562E+04,
3.08507212E+01]),
NASA([1310.00, 3500.00],
[ 6.52292971E+00, 1.75112092E-02, -7.24525150E-06,
1.36813992E-09, -9.77801509E-14, 6.01459585E+04,
-1.09295493E+01])),
transport=gas_transport(geom=’linear’,
diam=5.18,
well_depth=357.0,
rot_relax=1.0))

species(name=u’C4H4′,
atoms=’C:4 H:4′,
thermo=(NASA([300.00, 1290.00],
[ 7.13119716E-01, 3.41836288E-02, -2.96617954E-05,
1.37214268E-08, -2.55855550E-12, 3.31283217E+04,
2.03030643E+01]),
NASA([1290.00, 3500.00],
[ 7.65777119E+00, 1.26498258E-02, -4.62248950E-06,
7.81217082E-10, -5.07629107E-14, 3.13366016E+04,
-1.49692661E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=5.18,
well_depth=357.0,
rot_relax=1.0))

species(name=u’C4H3′,
atoms=’C:4 H:3′,
thermo=(NASA([300.00, 1590.00],
[ 2.34662666E+00, 2.83894138E-02, -2.35278181E-05,
9.69177543E-09, -1.55205057E-12, 6.35755930E+04,
1.38680560E+01]),
NASA([1590.00, 3500.00],
[ 1.30208969E+01, 1.53590364E-03, 1.80568200E-06,
-9.30237204E-10, 1.18077198E-13, 6.01811751E+04,
-4.25791500E+01])),
transport=gas_transport(geom=’linear’,
diam=5.18,
well_depth=357.0,
rot_relax=1.0))

species(name=u’C4H2′,
atoms=’C:4 H:2′,
thermo=(NASA([300.00, 720.00],
[-4.34754087E-01, 5.21020832E-02, -9.24512179E-05,
8.22627589E-08, -2.82722759E-11, 5.38477042E+04,
2.03848077E+01]),
NASA([720.00, 3500.00],
[ 7.13414735E+00, 1.00526308E-02, -4.84819206E-06,
1.14884604E-09, -1.07722834E-13, 5.27577824E+04,
-1.36443516E+01])),
transport=gas_transport(geom=’linear’,
diam=4.72,
well_depth=357.0,
rot_relax=1.0))

#
# IC12H26 species
#

species(name=u’IC12H26′,
atoms=’C:12 H:26′,
thermo=(NASA([300.00, 1800.00],
[-2.66627705E+00, 1.47343892E-01, -9.43301934E-05,
3.05488933E-08, -3.97016449E-12, -4.00651514E+04,
5.32033350E+01]),
NASA([1800.00, 3500.00],
[ 3.61414094E+01, 6.11045883E-02, -2.24641073E-05,
3.93182441E-09, -2.73349363E-13, -5.40359186E+04,
-1.56831960E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0))

species(name=u’IC12H25′,
atoms=’C:12 H:25′,
thermo=(NASA([300.00, 1800.00],
[-2.06085145E+00, 1.41179787E-01, -8.91506513E-05,
2.83740186E-08, -3.62710594E-12, -1.66984825E+04,
5.11161660E+01]),
NASA([1800.00, 3500.00],
[ 3.17005579E+01, 6.61544325E-02, -2.66295230E-05,
5.21804510E-09, -4.10998519E-13, -2.88525898E+04,
-1.31607624E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0))

species(name=u’IC12H24OOH’,
atoms=’C:12 H:25 O:2′,
thermo=(NASA([300.00, 1800.00],
[ 5.27389361E-01, 1.49210016E-01, -9.74843011E-05,
3.21038575E-08, -4.22337617E-12, -3.01517645E+04,
4.45950809E+01]),
NASA([1800.00, 3500.00],
[ 4.28763735E+01, 5.51011625E-02, -1.90602563E-05,
3.05791504E-09, -1.89217484E-13, -4.53973988E+04,
-1.84606456E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=680.0,
rot_relax=1.0))

#species(name=u’IC12H25-OO’,
species(name=u’IC12H25O2′,
atoms=’C:12 H:25 O:2′,
thermo=(NASA([300.00, 1800.00],
[ 1.39669302E+00, 1.44257322E-01, -9.12725124E-05,
2.92862540E-08, -3.78569287E-12, -3.53939626E+04,
3.87492139E+01]),
NASA([1800.00, 3500.00],
[ 3.82754174E+01, 6.23046009E-02, -2.29785783E-05,
3.99220438E-09, -2.72630412E-13, -4.86703034E+04,
-1.60846136E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=680.0,
rot_relax=1.0))

#species(name=u’IC12-OOQOOH’,
species(name=u’IOOC12H24OOH’,
atoms=’C:12 H:25 O:4′,
thermo=(NASA([300.00, 1800.00],
[ 2.75932352E+00, 1.56509843E-01, -1.02670720E-04,
3.37662211E-08, -4.43110898E-12, -4.86621157E+04,
3.55767286E+01]),
NASA([1800.00, 3500.00],
[ 4.68889668E+01, 5.84439691E-02, -2.09491581E-05,
3.49897610E-09, -2.27324947E-13, -6.45487872E+04,
-2.03262107E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=680.0,
rot_relax=1.0))

 

#species(name=u’IC12-OQOOH’,
species(name=u’IC12ket’,
atoms=’C:12 H:24 O:3′,
thermo=(NASA([300.00, 1800.00],
[ 4.95723377E+00, 1.38569107E-01, -8.77018710E-05,
2.67924404E-08, -3.24092235E-12, -6.80315984E+04,
2.28446447E+01]),
NASA([1800.00, 3500.00],
[ 2.89762540E+01, 8.51935060E-02, -4.32222040E-05,
1.03184896E-08, -9.52873635E-13, -7.66784457E+04,
-1.07151303E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=680.0,
rot_relax=1.0))

#
# DECALIN species
#

species(name=u’DECALIN’,
atoms=’C:10 H:18′,
thermo=(NASA([300.00, 1750.00],
[-1.45870783E+01, 1.41956207E-01, -9.78878828E-05,
3.36726212E-08, -4.59507321E-12, -2.33632912E+04,
8.87980358E+01]),
NASA([1750.00, 3500.00],
[ 2.70110296E+01, 4.68748171E-02, -1.63895490E-05,
2.62563687E-09, -1.59789734E-13, -3.79226289E+04,
-1.35167747E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’RDECALIN’,
atoms=’C:10 H:17′,
thermo=(NASA([300.00, 1800.00],
[-1.39601308E+01, 1.35630337E-01, -9.23471594E-05,
3.11806495E-08, -4.16003241E-12, 5.47278060E+00,
9.04971362E+01]),
NASA([1800.00, 3500.00],
[ 2.85620333E+01, 4.11366392E-02, -1.36024110E-05,
2.01592783E-09, -1.09376626E-13, -1.53025063E+04,
-1.39641687E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’RDECOO’,
atoms=’C:10 H:17 O:2′,
thermo=(NASA([300.00, 1800.00],
[-6.00367537E+00, 8.93458584E-02, -5.96731181E-05,
1.94862876E-08, -2.51427606E-12, -1.08357738E+04,
5.56207021E+01]),
NASA([1800.00, 3500.00],
[ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05,
3.54555182E-09, -3.00284988E-13, -1.92027471E+04,
-7.01676462E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’QDECOOH’,
atoms=’C:10 H:17 O:2′,
thermo=(NASA([300.00, 1800.00],
[-6.00367537E+00, 8.93458584E-02, -5.96731181E-05,
1.94862876E-08, -2.51427606E-12, -1.08357738E+04,
5.56207021E+01]),
NASA([1800.00, 3500.00],
[ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05,
3.54555182E-09, -3.00284988E-13, -1.92027471E+04,
-7.01676462E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’ZDECA’,
atoms=’C:10 H:17 O:4′,
thermo=(NASA([300.00, 1800.00],
[-6.00367537E+00, 8.93458584E-02, -5.96731181E-05,
1.94862876E-08, -2.51427606E-12, -1.08357738E+04,
5.56207021E+01]),
NASA([1800.00, 3500.00],
[ 1.72379174E+01, 3.76978745E-02, -1.66331315E-05,
3.54555182E-09, -3.00284988E-13, -1.92027471E+04,
-7.01676462E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’KHDECA’,
atoms=’C:10 H:16 O:3′,
thermo=(NASA([300.00, 1460.00],
[-8.02402159E+00, 8.95009509E-02, -6.86853397E-05,
2.77298319E-08, -4.50893790E-12, -3.06512867E+04,
5.22593733E+01]),
NASA([1460.00, 3500.00],
[ 1.16022418E+01, 3.57303662E-02, -1.34415882E-05,
2.50437459E-09, -1.89510289E-13, -3.63821557E+04,
-4.98532958E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

species(name=u’C10H16′,
atoms=’C:10 H:16′,
thermo=(NASA([300.00, 1800.00],
[-1.64117649E+01, 1.44126435E-01, -1.00567886E-04,
3.40982872E-08, -4.53395293E-12, -9.91283823E+03,
1.00405171E+02]),
NASA([1800.00, 3500.00],
[ 2.89286921E+01, 4.33698641E-02, -1.66040771E-05,
3.00058011E-09, -2.14826944E-13, -2.62354027E+04,
-1.44986840E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.18,
well_depth=630.4,
polar=16.5,
rot_relax=1.0))

####################################################################
#
# Thermo, Goos Burcat
#
####################################################################

#
# C12HX
#

species(name=u’NC12H26′,
atoms=’C:12 H:26′,
thermo=(NASA([200.00, 1000.00],
[ 2.13264480E+01, -3.86394002E-02, 3.99476113E-04,
-5.06681097E-07, 2.00697878E-10, -4.22475053E+04,
-4.85848300E+01]),
NASA([1000.00, 6000.00],
[ 3.70187925E+01, 5.54721488E-02, -1.92079548E-05,
3.08175574E-09, -1.84800617E-13, -5.26984458E+04,
-1.61453501E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.6,
well_depth=580.0,
rot_relax=1.0),
note=u’T5/99′)

species(name=u’NC10H22′,
atoms=’H:22 C:10′,
thermo=(NASA([200.00, 1000.00],
[ 1.54328173E+01, -1.32979232E-02, 2.82480581E-04,
-3.65923298E-07, 1.45372117E-10, -3.58632831E+04,
-2.79454341E+01]),
NASA([1000.00, 6000.00],
[ 2.94782956E+01, 4.90518943E-02, -1.70317179E-05,
2.72919300E-09, -1.63370772E-13, -4.43022624E+04,
-1.24062121E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.15,
well_depth=540.98,
rot_relax=1.0),
note=u’DECANET5/99′)

species(name=u’C10H21′,
atoms=’C:10 H:21′,
thermo=(NASA([200.00, 1000.00],
[ 1.48510661E+01, -3.85330874E-03, 2.43710502E-04,
-3.17547576E-07, 1.25908377E-10, -1.27861722E+04,
-2.35344919E+01]),
NASA([1000.00, 6000.00],
[ 2.33759939E+01, 5.75362038E-02, -2.10968020E-05,
3.46309821E-09, -2.09434030E-13, -1.87658614E+04,
-8.68825727E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=7.15,
well_depth=540.98,
rot_relax=1.0),
note=u’n-decylP10/83′)

species(name=u’C10H20′,
atoms=’C:10 H:20′,
thermo=(NASA([298.15, 1000.00],
[ 2.73154321E+00, 7.88862849E-02, 2.51641756E-05,
-8.52509662E-08, 3.92427894E-11, -2.06898473E+04,
2.57333929E+01]),
NASA([1000.00, 5000.00],
[ 2.39013980E+01, 5.38878964E-02, -2.01285612E-05,
3.52665091E-09, -2.34996859E-13, -2.85617759E+04,
-9.25811186E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=7.15,
well_depth=540.98,
rot_relax=1.0),
note=u’3-decene-T3/00′)

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′)

####################################################################
#
# Thermo, Chang 2015
#
####################################################################

#Chang namnes it C10H21OO
species(name=u’C10H21O2′,
atoms=’H:21 C:10 O:2′,
thermo=(NASA([300.00, 1389.00],
[ 1.01431524E+00, 1.24157438E-01, -8.21448954E-05,
2.85684148E-08, -4.17000221E-12, -3.08616979E+04,
3.48377002E+01]),
NASA([1389.00, 5000.00],
[ 3.52386548E+01, 4.75793514E-02, -1.63731335E-05,
2.55214038E-09, -1.48474197E-13, -4.32282603E+04,
-1.50404303E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.69,
well_depth=704.92,
polar=19.1,
rot_relax=1.0),
note=u’6/26/7THERM’)

species(name=u’C10H20OOH’,
atoms=’H:21 C:10 O:2′,
thermo=(NASA([300.00, 1388.00],
[ 9.61894530E-01, 1.24898703E-01, -8.11308378E-05,
2.63555947E-08, -3.38606023E-12, -2.43666092E+04,
3.77015795E+01]),
NASA([1388.00, 5000.00],
[ 3.68332677E+01, 4.53428413E-02, -1.54184908E-05,
2.38498991E-09, -1.38036821E-13, -3.71990810E+04,
-1.56373019E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.69,
well_depth=704.92,
polar=19.1,
rot_relax=1.0),
note=u’6/26/7THERM’)

species(name=u’OOC10H20OOH’,
atoms=’H:21 C:10 O:4′,
thermo=(NASA([300.00, 1388.00],
[ 2.65145491E+00, 1.34665017E-01, -8.94738939E-05,
2.96279281E-08, -3.90540332E-12, -4.41599446E+04,
3.11630265E+01]),
NASA([1388.00, 5000.00],
[ 4.26897857E+01, 4.59447184E-02, -1.59146224E-05,
2.49205540E-09, -1.45456593E-13, -5.85330678E+04,
-1.85554231E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.69,
well_depth=704.92,
polar=19.1,
rot_relax=1.0),
note=u’7/6/7THERM’)

species(name=u’C10ket’,
atoms=’H:20 C:10 O:3′,
thermo=(NASA([300.00, 1395.00],
[-2.34342212E-01, 1.38766838E-01, -1.04003274E-04,
4.11720893E-08, -6.75354155E-12, -6.02546784E+04,
4.14912366E+01]),
NASA([1395.00, 5000.00],
[ 3.88320323E+01, 4.46264561E-02, -1.53792779E-05,
2.39980861E-09, -1.39724887E-13, -7.36287238E+04,
-1.67457676E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=6.69,
well_depth=704.92,
polar=19.1,
rot_relax=1.0),
note=u’6/28/7′)

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′)

####################################################################
#
# Thermo, Yao 2017
#
####################################################################

species(name=u’NC12H25′,
atoms=’H:25 C:12′,
thermo=(NASA([300.00, 1385.00],
[-1.36787089E+00, 1.37355348E-01, -8.24076158E-05,
2.36421562E-08, -2.47435932E-12, -1.67660539E+04,
4.83521895E+01]),
NASA([1385.00, 5000.00],
[ 3.79688268E+01, 5.38719464E-02, -1.82171263E-05,
2.80774503E-09, -1.62108420E-13, -3.12144988E+04,
-1.65805933E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.047,
well_depth=789.98,
rot_relax=1.0),
note=u’1/2/7THERM’)

species(name=u’NC12H24′,
atoms=’H:24 C:12′,
thermo=(NASA([300.00, 1391.00],
[-2.96342681E+00, 1.43992360E-01, -9.61384015E-05,
3.30174473E-08, -4.62398190E-12, -2.46345299E+04,
5.29158870E+01]),
NASA([1391.00, 5000.00],
[ 3.74002111E+01, 5.26230753E-02, -1.78624319E-05,
2.75949863E-09, -1.59562499E-13, -3.89405962E+04,
-1.64892663E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.09,
well_depth=775.294,
rot_relax=1.0),
note=u’1/22/7THERM’)

# same as NC12H24
species(name=u’IC12H24′,
atoms=’H:24 C:12′,
thermo=(NASA([300.00, 1391.00],
[-2.96342681E+00, 1.43992360E-01, -9.61384015E-05,
3.30174473E-08, -4.62398190E-12, -2.46345299E+04,
5.29158870E+01]),
NASA([1391.00, 5000.00],
[ 3.74002111E+01, 5.26230753E-02, -1.78624319E-05,
2.75949863E-09, -1.59562499E-13, -3.89405962E+04,
-1.64892663E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.09,
well_depth=775.294,
rot_relax=1.0),
note=u’1/22/7THERM’)

species(name=u’NC12H25O2′,
atoms=’H:25 C:12 O:2′,
thermo=(NASA([300.00, 1000.00],
[ 5.31404000E+00, 8.93873000E-02, 1.45351000E-05,
-7.49250000E-08, 3.35325000E-11, -2.98918000E+04,
1.69741000E+01]),
NASA([1000.00, 5000.00],
[ 2.84782000E+01, 5.37539000E-02, -1.68186000E-05,
2.51367000E-09, -1.47208000E-13, -3.74118000E+04,
-1.09121000E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.102,
well_depth=805.031,
rot_relax=1.0),
note=u’000000′)

species(name=u’NC12H24OOH’,
atoms=’H:25 C:12 O:2′,
thermo=(NASA([300.00, 1000.00],
[ 5.15231000E+00, 9.97913000E-02, -1.80635000E-05,
-4.18435000E-08, 2.22786000E-11, -2.38380000E+04,
1.93526000E+01]),
NASA([1000.00, 5000.00],
[ 2.92019000E+01, 5.15917000E-02, -1.57327000E-05,
2.30306000E-09, -1.32640000E-13, -3.11192000E+04,
-1.08855000E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.102,
well_depth=805.031,
rot_relax=1.0),
note=u’000000′)

species(name=u’NOOC12H24OOH’,
atoms=’H:25 C:12 O:4′,
thermo=(NASA([300.00, 1000.00],
[ 4.81972000E-01, 1.45020000E-01, -9.99308000E-05,
2.60422000E-08, 1.19358000E-12, -4.16875000E+04,
4.13429000E+01]),
NASA([1000.00, 5000.00],
[ 3.50907000E+01, 5.10590000E-02, -1.54345000E-05,
2.24627000E-09, -1.28901000E-13, -5.12675000E+04,
-1.37750000E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=7.457,
well_depth=877.052,
rot_relax=1.0),
note=u’000000′)

species(name=u’NC12ket’,
atoms=’H:24 C:12 O:3′,
thermo=(NASA([300.00, 1000.00],
[ 8.80733000E+00, 6.50623000E-02, 6.95058000E-05,
-1.26905000E-07, 5.10991000E-11, -6.65361000E+04,
6.84155000E+00]),
NASA([1000.00, 5000.00],
[ 2.36731000E+01, 6.16392000E-02, -2.09836000E-05,
3.33166000E-09, -2.03590000E-13, -7.18258000E+04,
-7.77662000E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=7.273,
well_depth=839.348,
rot_relax=1.0),
note=u’000000′)

####################################################################
#
# Thermo, Dong 2023
#
####################################################################

species(name=u’CHOTOLCH2O’,
atoms=’C:9 H:9 O:2′,
thermo=(NASA([300.00, 1556.00],
[ 4.35285589E+00, 6.44787147E-02, -2.73127106E-05,
2.85053206E-10, 1.68031094E-12, -8.12101310E+03,
1.30964143E+01]),
NASA([1556.00, 5000.00],
[ 2.64890415E+01, 2.53887181E-02, -8.76001988E-06,
1.36952639E-09, -7.98900362E-14, -1.69198617E+04,
-1.10019323E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’18/17THERM’)

#species(name=u’T124MBZ’,
species(name=u’TMBENZ’,
atoms=’C:9 H:12′,
thermo=(NASA([300.00, 1392.00],
[-5.09445230E-01, 7.71633123E-02, -4.22120427E-05,
9.40469135E-09, -3.61797692E-13, -4.54881569E+03,
2.93852054E+01]),
NASA([1392.00, 5000.00],
[ 2.24636256E+01, 3.09373045E-02, -1.05672004E-05,
1.63939446E-09, -9.50754175E-14, -1.31832285E+04,
-9.64859907E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’9/25/17GOK17′)

species(name=u’O-XYLCH2′,
atoms=’C:9 H:11′,
thermo=(NASA([300.00, 1392.00],
[-3.42673437E+00, 9.38405759E-02, -7.23402993E-05,
2.91583208E-08, -4.82826512E-12, 1.48980536E+04,
4.25450196E+01]),
NASA([1392.00, 5000.00],
[ 2.35491327E+01, 2.80219819E-02, -9.68147785E-06,
1.51340969E-09, -8.82294056E-14, 5.77366071E+03,
-1.01400385E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’9/25/17GOK17′)

species(name=u’O-XYLCH2OO’,
atoms=’C:9 H:11 O:2′,
thermo=(NASA([300.00, 1430.00],
[ 4.91206986E+00, 6.13801024E-02, -1.07748172E-05,
-1.30777276E-08, 4.97053509E-12, 2.10114471E+03,
9.70228486E+00]),
NASA([1430.00, 5000.00],
[ 2.78906974E+01, 2.92440161E-02, -1.01692679E-05,
1.59752054E-09, -9.34829377E-14, -7.77629203E+03,
-1.20922402E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’25/17GOK17′)

species(name=u’O-CH2TOLCH2OOH’,
atoms=’C:9 H:11 O:2′,
thermo=(NASA([300.00, 1393.00],
[-6.92238808E+00, 1.33165281E-01, -1.31622125E-04,
6.60866205E-08, -1.29953703E-11, 5.36672967E+03,
6.04801749E+01]),
NASA([1393.00, 5000.00],
[ 2.91293520E+01, 2.78100555E-02, -9.66891856E-06,
1.51762538E-09, -8.87206373E-14, -5.27510810E+03,
-1.26040128E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’17GOK17′)

species(name=u’O2CH2TOLCH2OOH’,
atoms=’C:9 H:11 O:4′,
thermo=(NASA([300.00, 1378.00],
[ 1.54622237E-01, 1.08227622E-01, -8.12206140E-05,
3.05982470E-08, -4.66060801E-12, -7.30235161E+03,
3.30231873E+01]),
NASA([1378.00, 5000.00],
[ 3.45712614E+01, 2.80726306E-02, -9.82773156E-06,
1.55116152E-09, -9.10780879E-14, -1.92530673E+04,
-1.51867160E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’17GOK17′)

species(name=u’TMBKET’,
atoms=’C:9 H:10 O:3′,
thermo=(NASA([300.00, 1494.00],
[-9.46162756E+00, 1.49116055E-01, -1.50500744E-04,
7.28884952E-08, -1.33369524E-11, -2.36062834E+04,
7.07452181E+01]),
NASA([1494.00, 5000.00],
[ 2.87004158E+01, 2.90606087E-02, -1.03774930E-05,
1.66359641E-09, -9.88170310E-14, -3.33870626E+04,
-1.22524227E+02])),
transport=gas_transport(geom=’nonlinear’,
diam=5.96,
well_depth=523.6,
rot_relax=1.0),
note=u’9/25/17GOK17′)

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

############################ N-C12H26 ##########################

reaction(‘NC12H26 + O2 => NC12H25 + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘NC12H26 + OH => NC12H25 + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘NC12H26 + H => NC12H25 + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘NC12H26 + HO2 => NC12H25 + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘NC12H25 + O2 => NC12H25O2’, [2.000000e+11, 0.0, 1550.0])
reaction(‘NC12H25O2 => NC12H24OOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘NC12H24OOH + O2 => NOOC12H24OOH’, [2.000000e+11, 0.0, 0.0])
reaction(‘NOOC12H24OOH => NC12ket + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘NC12ket => 2 C5H11CO + H2O’, [1.980000e+16, 0.0, 41000.0])
reaction(‘NC12H25 + O2 => NC12H24 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘NC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO’, [3.160000e+13, 0.0, 10000.0])
reaction(‘NC12H25 => 5 C2H4 + C2H5’, [4.000000e+13, 0.0, 28810.0])

############################ I-C12H26 ##########################

reaction(‘IC12H26 + O2 => IC12H25 + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘IC12H26 + OH => IC12H25 + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘IC12H26 + H => IC12H25 + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘IC12H26 + HO2 => IC12H25 + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘IC12H25 + O2 => IC12H25O2’, [2.000000e+11, 0.0, 4000.0])
reaction(‘IC12H25O2 => IC12H24OOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘IC12H24OOH + O2 => IOOC12H24OOH’, [2.000000e+11, 0.0, 0.0])
reaction(‘IOOC12H24OOH => IC12ket + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘IC12ket => 2 C5H11CO + H2O’, [1.980000e+16, 0.0, 41000.0])
reaction(‘IC12H25 + O2 => IC12H24 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘IC12H24 + O2 => 4 C2H4 + C2H5 + CH2O + HCO’, [3.160000e+13, 0.0, 10000.0])
reaction(‘IC12H25 => 5 C2H4 + C2H5’, [4.000000e+13, 0.0, 28810.0])

############################ N-C10H22 ##########################

reaction(‘NC10H22 + O2 => C10H21 + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘NC10H22 + OH => C10H21 + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘NC10H22 + H => C10H21 + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘NC10H22 + HO2 => C10H21 + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘C10H21 + O2 => C10H21O2’, [2.000000e+11, 0.0, 2800.0])
reaction(‘C10H21O2 => C10H20OOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘C10H20OOH + O2 => OOC10H20OOH’, [2.000000e+11, 0.0, 0.0])
reaction(‘OOC10H20OOH => C10ket + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘C10ket => CH2O + C5H11CO + OH + C2H5 + CH’, [1.980000e+16, 0.0, 41000.0])
reaction(‘C10H21 + O2 => C10H20 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘C10H20 + O2 => 4 C2H4 + 2 CH2O’, [3.160000e+13, 0.0, 10000.0])
reaction(‘C10H21 => 4 C2H4 + C2H5’, [4.000000e+13, 0.0, 28810.0])

############################ I-C8H18 ##########################

reaction(‘IC8H18 + O2 => C8H17 + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘IC8H18 + OH => C8H17 + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘IC8H18 + H => C8H17 + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘IC8H18 + HO2 => C8H17 + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘C8H17 + O2 => C8H17O2’, [2.000000e+11, 0.0, 5000.0])
reaction(‘C8H17O2 => C8H16OOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘C8H16OOH + O2 => OOC8H16OOH’, [2.000000e+11, 0.0, 0.0])
reaction(‘OOC8H16OOH => C8ket + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘C8ket => CH2O + C5H11CO + OH + CH2’, [1.980000e+16, 0.0, 41000.0])
reaction(‘C8H17 + O2 => C8H16 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘C8H16 + O2 => 3 C2H4 + 2 CH2O’, [3.160000e+13, 0.0, 10000.0])
reaction(‘C8H17 => 3 C2H4 + C2H5’, [4.000000e+13, 0.0, 28810.0])

############################ methylnaphtalene ##########################

reaction(‘C10H7CH3 => C10H7 + CH3’, [3.0e+11, 1.5, 67000])
reaction(‘O2 + C10H7 => C5H4 + C4H3 + CO2’, [2.600000e+13, 0.0, 6120.0])
reaction(‘C10H7 + H => 2 C5H4’, [2.0e+14, 0.0, 7000])

############################ TMBENZ ##########################

reaction(‘OH + O-XYLCH2 => C2H4 + C4H4 + C2H2 + CH2O’, [6.000000e+13, 0.0, 0.0])
reaction(‘HO2 + O-XYLCH2 => OH + CH2O + C2H4 + C4H4 + C2H’, [1.000000e+13, 0.0, 4800.0])
reaction(‘TMBENZ + H => O-XYLCH2 + H2’, [1.660000e+14, 0.0, 9480.0])
reaction(‘TMBENZ + O => O-XYLCH2 + OH’, [1.510000e+05, 2.57, 3150.0])
reaction(‘TMBENZ + OH => O-XYLCH2 + H2O’, [3.540000e+05, 2.39, -602.0])
reaction(‘TMBENZ + O2 => O-XYLCH2 + HO2’, [8.720000e+07, 2.5, 46000.0])
reaction(‘TMBENZ + HO2 => O-XYLCH2 + H2O2’, [4.200000e+13, 0.0, 18900.0])
reaction(‘TMBENZ + CH3 => O-XYLCH2 + CH4’, [5.120000e+00, 3.8, 7400.0])
pdep_arrhenius(‘O-XYLCH2 + O2 <=> O-XYLCH2OO’,
[(0.1, ‘atm’), 3.280000e+46, -11.59, 9000.0],
[(1.0, ‘atm’), 2.820000e+45, -10.974, 9730.0],
[(10.0, ‘atm’), 9.560000e+38, -8.765, 8430.0],
[(100.0, ‘atm’), 4.600000e+31, -6.36, 6510.0])
reaction(‘O-XYLCH2OO <=> O-CH2TOLCH2OOH’, [1.000000e+09, 0.85, 27800.0])
pdep_arrhenius(‘O-CH2TOLCH2OOH + O2 => O2CH2TOLCH2OOH’,
[(0.1, ‘atm’), 3.280000e+46, -11.59, 9000.0],
[(1.0, ‘atm’), 2.820000e+45, -10.974, 9730.0],
[(10.0, ‘atm’), 9.560000e+38, -8.765, 8430.0],
[(100.0, ‘atm’), 4.600000e+31, -6.36, 6510.0])
pdep_arrhenius(‘O2CH2TOLCH2OOH => O-CH2TOLCH2OOH + O2’,
[(0.1, ‘atm’), 6.820000e+45, -10.7, 31200.0],
[(1.0, ‘atm’), 1.140000e+46, -10.48, 32400.0],
[(10.0, ‘atm’), 1.720000e+46, -10.2, 34700.0],
[(100.0, ‘atm’), 5.890000e+46, -10.05, 37400.0])
reaction(‘O2CH2TOLCH2OOH => OH + TMBKET’, [1.000000e+09, 0.85, 27800.0])
reaction(‘TMBKET => OH + C5H4 + C2H2 + CH2O + HCO’, [3.000000e+16, 0.0, 43000.0])

############################ DECALIN ##########################

reaction(‘DECALIN + O2 => RDECALIN + HO2’, [2.000000e+15, 0.0, 50150.0])
reaction(‘DECALIN + OH => RDECALIN + H2O’, [3.000000e+07, 1.85, 58.5])
reaction(‘DECALIN + H => RDECALIN + H2’, [2.000000e+08, 2.0, 2500.0])
reaction(‘DECALIN + HO2 => RDECALIN + H2O2’, [2.120000e+14, 0.0, 17690.0])
reaction(‘RDECALIN + O2 => RDECOO’, [2.000000e+11, 0.0, 5300.0])
reaction(‘RDECOO => QDECOOH’, [5.510000e+13, 0.0, 19000.0])
reaction(‘QDECOOH + O2 => ZDECA’, [2.000000e+11, 0.0, 0.0])
reaction(‘ZDECA => KHDECA + OH’, [8.910000e+10, 0.0, 17000.0])
reaction(‘KHDECA => OH + C5H11CO + C2H3 + CH + CO’, [1.980000e+16, 0.0, 41000.0])
reaction(‘RDECALIN + O2 => C10H16 + HO2’, [3.160000e+11, 0.0, 6000.0])
reaction(‘C10H16 + O2 => 3 C2H4 + C2H + CH3O + CO’, [3.160000e+13, 0.0, 10000.0])
reaction(‘RDECALIN => C4H4 + C2H4 + C2H4 + CH4 + CH’, [4.000000e+13, 0.0, 28810.0])

############################ C6 ##########################
#
# Include C6 rxn if n-, iso- or cyclo-alkanes are used
#
##########################################################

reaction(‘C5H11CO + O2 => C2H5 + C2H4 + CH + CO + HO2’, [3.160000e+13, 0.0, 10000.0])

############################ C5 ##########################

reaction(‘C5H4 + H => C2H3 + C2H + CH’, [1.0e+13, 0, 8500])
reaction(‘C5H4 + O2 => C2H3 + C2H + CO2’, [3.0e+13, 0, 30000])
reaction(‘C5H4 + H => C4H3 + CH2’, [1.6e+14, 0, 4800])

############################ C4 ##########################

reaction(‘H + C4H4 => H2 + C4H3’, [3.0e+13, 0, 8240.0])
reaction(‘CH3 + C4H4 => CH4 + C4H3’, [5.000000e+13, 0.0, 16800.0])
reaction(‘H + C4H3 => C4H4’, [2.0e+14, 0, 820])
reaction(‘H + C4H3 => H2 + C4H2’, [6.0e+13, 0.0, 0.0])
reaction(‘OH + C4H3 => H2O + C4H2’, [2.000000e+12, 0.0, 0.0])
three_body_reaction( ‘ C4H2 + M => 2 C2H + M ‘, [5.0e+14, 0, 30000])
reaction(‘OH + C4H2 => CO + C2H2 + CH’, [3.000000e+12, 0.0, 5000.0])

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

three_body_reaction( ‘ C2H5 + M => C2H4 + H + M ‘, [1.0e+15, 0, 30000])
three_body_reaction( ‘ C2H4 + H + M => C2H5 + M ‘, [4.17e+12, 0, 10030])
reaction( ‘ C2H5 + H => CH3 + CH3 ‘, [12.0e+13, 0, 0])
reaction( ‘ C2H4 => C2H3 + H ‘, [5.0e+12, 0, 41500])
reaction( ‘ C2H4 + H => C2H5’, [25.0e+12, 1, 5000])
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])
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, 41500])
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])

############################ C1 ##########################

reaction( “H + O2 => OH + O”, [2.1E+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”, [0.6E+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 = ” NC12H26:3 IC12H26:3 NC10H22:3 IC8H18:3 C10H7CH3:3 TMBENZ:3 DECALIN: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 = ” NC12H26:3 IC12H26:3 NC10H22:3 IC8H18:3 C10H7CH3:3 TMBENZ:3 DECALIN: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”, [0.1E+11, 0, 45500])