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heptanesymp159.cti
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heptanesymp159.cti
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"""
Seiser, H., Pitsch, H., Seshadri, K., Pitz, W.J., and Curran, H. J.,
"Extinction and Autoignition of n-Heptane in Counterflow Configuration",
Proceedings of the Combustion Institute, Volume 28, p. 2029-2037, 2000.
UCRL-WEB-204236
Review and release date: May 19, 2004.
Seiser, H., Pitsch, H., Seshadri, K., Pitz, W.J., and Curran, H. J.,
"Extinction and Autoignition of n-Heptane in Counterflow Configuration",
Proceedings of the Combustion Institute, Volume 28, p. 2029-2037, 2000.
UCRL-WEB-204236
Review and release date: May 19, 2004.
"""
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="N C H O",
species="""n2 ch3 h
ch4 h2 oh
h2o o c2h6
c2h5 hco co
co2 o2 h2o2
ho2 c2h4 ch3oh
ch2oh ch3o ch2o
c2h2 c2h3 c2h
hcco ch2 ch
ch2co ch2(s) pc2h4oh
ch3co ch3cho c3h5-s
c3h4-p c3h5-a c3h6
c3h4-a ch3chco c3h5-t
c4h6 nc3h7 ic3h7
c3h8 c5h9 c4h7
c4h8-1 sc4h9 pc4h9
ch3coch3 ch3coch2 c2h5co
c2h5cho c5h10-1 ch2cho
c5h11-1 c5h11-2 c2h5o
c2h5o2 ch3o2 ch3o2h
c3h2 o2c2h4oh c2h4o2h
c2h3co c2h3cho c3h5o
c3h6o1-2 c3h6ooh1-2 c3h6ooh2-1
nc3h7o ic3h7o nc3h7o2
ic3h7o2 c4h7o c4h8ooh1-3o2
c4h8ooh1-3 nc4ket13 c4h8ooh1-2
c4h8o1-3 pc4h9o2 c3h3
hocho c2h3o1,2 nc3h7cho
nc3h7co c3h6cho-2 ch2ch2coch3
c2h5coch2 c2h5coc2h4p nc3h7coch2
nc4h9cho nc4h9co hoch2o
c6h13-1 c6h12-1 c6h11
nc7h16 c7h15-1 c7h15-2
c7h15-3 c7h15-4 c7h15o2-1
c7h15o2h-1 c7h15o2-2 c7h15o2h-2
c7h15o2-3 c7h15o2h-3 c7h14-1
c7h14-2 c7h14-3 c7h13
c7h15o2-4 c7h15o-1 c7h15o-2
c7h15o-3 c7h14ooh1-2 c7h14ooh1-3
c7h14ooh1-4 c7h14ooh2-3 c7h14ooh2-4
c7h14ooh2-5 c7h14ooh3-1 c7h14ooh3-2
c7h14ooh3-4 c7h14ooh3-5 c7h14ooh3-6
c7h14ooh4-2 c7h14ooh4-3 c7h14o1-3
c7h14o1-4 c7h14o2-4 c7h14o2-5
c7h14o3-5 c7h14ooh1-3o2 c7h14ooh2-3o2
c7h14ooh2-4o2 c7h14ooh2-5o2 c7h14ooh3-1o2
c7h14ooh3-2o2 c7h14ooh3-4o2 c7h14ooh3-5o2
c7h14ooh3-6o2 c7h14ooh4-2o2 c7h14ooh4-3o2
nc7ket13 nc7ket23 nc7ket24
nc7ket25 nc7ket31 nc7ket32
nc7ket34 nc7ket35 nc7ket36
nc7ket42 nc7ket43 nc4h9coch2
c4h7ooh1-4 c5h9ooh1-4 c4h7o1-4
c5h9o1-4""",
reactions='all',
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name='n2',
atoms='N:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29867700E+00, 1.40824000E-03, -3.96322200E-06,
5.64151500E-09, -2.44485500E-12, -1.02090000E+03,
3.95037200E+00]),
NASA([1000.00, 5000.00],
[ 2.92664000E+00, 1.48797700E-03, -5.68476100E-07,
1.00970400E-10, -6.75335100E-15, -9.22797700E+02,
5.98052800E+00])),
note='121286')
species(name='ch3',
atoms='H:3 C:1',
thermo=(NASA([300.00, 1000.00],
[ 2.43044300E+00, 1.11241000E-02, -1.68022000E-05,
1.62182900E-08, -5.86495300E-12, 1.64237800E+04,
6.78979400E+00]),
NASA([1000.00, 5000.00],
[ 2.84405200E+00, 6.13797400E-03, -2.23034500E-06,
3.78516100E-10, -2.45215900E-14, 1.64378100E+04,
5.45269700E+00])),
note='121286')
species(name='h',
atoms='H:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54716300E+04,
-4.60117600E-01])),
note='120186')
species(name='ch4',
atoms='H:4 C:1',
thermo=(NASA([300.00, 1000.00],
[ 7.78741500E-01, 1.74766800E-02, -2.78340900E-05,
3.04970800E-08, -1.22393100E-11, -9.82522900E+03,
1.37221900E+01]),
NASA([1000.00, 5000.00],
[ 1.68347900E+00, 1.02372400E-02, -3.87512900E-06,
6.78558500E-10, -4.50342300E-14, -1.00807900E+04,
9.62339500E+00])),
note='121286')
species(name='h2',
atoms='H:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29812400E+00, 8.24944200E-04, -8.14301500E-07,
-9.47543400E-11, 4.13487200E-13, -1.01252100E+03,
-3.29409400E+00]),
NASA([1000.00, 5000.00],
[ 2.99142300E+00, 7.00064400E-04, -5.63382900E-08,
-9.23157800E-12, 1.58275200E-15, -8.35034000E+02,
-1.35511000E+00])),
note='121286')
species(name='oh',
atoms='H:1 O:1',
thermo=(NASA([300.00, 1357.00],
[ 3.43586219E+00, 2.02235804E-04, -1.13546412E-07,
2.42445149E-10, -7.43651031E-14, 3.74321252E+03,
2.45014127E+00]),
NASA([1357.00, 5000.00],
[ 2.62599754E+00, 1.31992406E-03, -3.59724670E-07,
4.25630800E-11, -1.82048016E-15, 4.12085374E+03,
7.10667307E+00])),
note='8/12/99therm')
species(name='h2o',
atoms='H:2 O:1',
thermo=(NASA([300.00, 1000.00],
[ 3.38684200E+00, 3.47498200E-03, -6.35469600E-06,
6.96858100E-09, -2.50658800E-12, -3.02081100E+04,
2.59023300E+00]),
NASA([1000.00, 5000.00],
[ 2.67214600E+00, 3.05629300E-03, -8.73026000E-07,
1.20099600E-10, -6.39161800E-15, -2.98992100E+04,
6.86281700E+00])),
note='20387')
species(name='o',
atoms='O:1',
thermo=(NASA([300.00, 1000.00],
[ 2.94642900E+00, -1.63816600E-03, 2.42103200E-06,
-1.60284300E-09, 3.89069600E-13, 2.91476400E+04,
2.96399500E+00]),
NASA([1000.00, 5000.00],
[ 2.54206000E+00, -2.75506200E-05, -3.10280300E-09,
4.55106700E-12, -4.36805200E-16, 2.92308000E+04,
4.92030800E+00])),
note='120186')
species(name='c2h6',
atoms='H:6 C:2',
thermo=(NASA([300.00, 1384.00],
[-2.52854344E-02, 2.40764754E-02, -1.11893472E-05,
2.08340901E-09, -5.29868616E-14, -1.12345534E+04,
2.11648750E+01]),
NASA([1384.00, 5000.00],
[ 6.10683385E+00, 1.29236361E-02, -4.42527196E-06,
6.87391726E-10, -3.98901732E-14, -1.37500014E+04,
-1.30081250E+01])),
note='1/14/95therm')
species(name='c2h5',
atoms='H:5 C:2',
thermo=(NASA([300.00, 1000.00],
[ 2.69070200E+00, 8.71913300E-03, 4.41983900E-06,
9.33870300E-10, -3.92777300E-12, 1.28704000E+04,
1.21382000E+01]),
NASA([1000.00, 5000.00],
[ 7.19048000E+00, 6.48407700E-03, -6.42806500E-07,
-2.34787900E-10, 3.88087700E-14, 1.06745500E+04,
-1.47808900E+01])),
note='12387')
species(name='hco',
atoms='H:1 O:1 C:1',
thermo=(NASA([300.00, 1000.00],
[ 2.89833000E+00, 6.19914700E-03, -9.62308400E-06,
1.08982500E-08, -4.57488500E-12, 4.15992200E+03,
8.98361400E+00]),
NASA([1000.00, 5000.00],
[ 3.55727100E+00, 3.34557300E-03, -1.33500600E-06,
2.47057300E-10, -1.71385100E-14, 3.91632400E+03,
5.55229900E+00])),
note='121286')
species(name='co',
atoms='O:1 C:1',
thermo=(NASA([300.00, 1000.00],
[ 3.26245200E+00, 1.51194100E-03, -3.88175500E-06,
5.58194400E-09, -2.47495100E-12, -1.43105400E+04,
4.84889700E+00]),
NASA([1000.00, 5000.00],
[ 3.02507800E+00, 1.44268900E-03, -5.63082800E-07,
1.01858100E-10, -6.91095200E-15, -1.42683500E+04,
6.10821800E+00])),
note='121286')
species(name='co2',
atoms='O:2 C:1',
thermo=(NASA([300.00, 1000.00],
[ 2.27572500E+00, 9.92207200E-03, -1.04091100E-05,
6.86668700E-09, -2.11728000E-12, -4.83731400E+04,
1.01884900E+01]),
NASA([1000.00, 5000.00],
[ 4.45362300E+00, 3.14016900E-03, -1.27841100E-06,
2.39399700E-10, -1.66903300E-14, -4.89669600E+04,
-9.55395900E-01])),
note='121286')
species(name='o2',
atoms='O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.21293600E+00, 1.12748600E-03, -5.75615000E-07,
1.31387700E-09, -8.76855400E-13, -1.00524900E+03,
6.03473800E+00]),
NASA([1000.00, 5000.00],
[ 3.69757800E+00, 6.13519700E-04, -1.25884200E-07,
1.77528100E-11, -1.13643500E-15, -1.23393000E+03,
3.18916600E+00])),
note='121386')
species(name='h2o2',
atoms='H:2 O:2',
thermo=(NASA([300.00, 1000.00],
[ 3.38875400E+00, 6.56922600E-03, -1.48501300E-07,
-4.62580600E-09, 2.47151500E-12, -1.76631500E+04,
6.78536300E+00]),
NASA([1000.00, 5000.00],
[ 4.57316700E+00, 4.33613600E-03, -1.47468900E-06,
2.34890400E-10, -1.43165400E-14, -1.80069600E+04,
5.01137000E-01])),
note='120186')
species(name='ho2',
atoms='H:1 O:2',
thermo=(NASA([300.00, 1390.00],
[ 3.18310656E+00, 3.66767950E-03, -9.32385122E-07,
-3.25852919E-10, 1.51139912E-13, 8.09181013E+02,
8.39371099E+00]),
NASA([1390.00, 5000.00],
[ 4.10547423E+00, 2.38452835E-03, -8.06347989E-07,
1.24191723E-10, -7.16400108E-15, 3.98127689E+02,
3.12515836E+00])),
note='8/12/99therm')
species(name='c2h4',
atoms='H:4 C:2',
thermo=(NASA([300.00, 1000.00],
[-8.61488000E-01, 2.79616300E-02, -3.38867700E-05,
2.78515200E-08, -9.73787900E-12, 5.57304600E+03,
2.42114900E+01]),
NASA([1000.00, 5000.00],
[ 3.52841900E+00, 1.14851800E-02, -4.41838500E-06,
7.84460100E-10, -5.26684800E-14, 4.42828900E+03,
2.23038900E+00])),
note='121286')
species(name='ch3oh',
atoms='H:4 O:1 C:1',
thermo=(NASA([300.00, 1000.00],
[ 2.66011500E+00, 7.34150800E-03, 7.17005100E-06,
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note='121686')
species(name='ch2oh',
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species(name='ch3o',
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species(name='c2h2',
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species(name='c2h3',
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species(name='c2h',
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species(name='hcco',
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note='32387')
species(name='ch2',
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species(name='ch',
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species(name='ch2co',
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species(name='ch2(s)',
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species(name='pc2h4oh',
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note='3/12/95therm')
species(name='ch3co',
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species(name='ch3cho',
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species(name='c3h5-s',
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species(name='c3h4-p',
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species(name='c3h6',
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species(name='ch3chco',
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species(name='c3h5-t',
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species(name='c4h8-1',
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species(name='ch3coch3',
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note='1/14/95therm')
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note='3/12/95therm')
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note='2/14/95therm')
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