ethylene-air 2-step mechanism and its conversion
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Yeongdo Park
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c074ebd710
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cd43f7d455
3 changed files with 425 additions and 0 deletions
262
ethylene-air-2step-BFER/2S_C2H4_BFER.cti
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262
ethylene-air-2step-BFER/2S_C2H4_BFER.cti
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# CH4_BFER mechanisme: CH4 + 1.5 O2 => CO +2H2O
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# CO + 0.5 O2 <=> CO2
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#
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# Transport data from file ../transport/gri30_tran.dat.
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units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
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ideal_gas(name = "C2H4_BFER_mix",
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elements = " O H C N ",
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species = """ C2H4 CO2 CO O2 H2O N2 """,
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reactions = "all",
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transport = "Mix",
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initial_state = state(temperature = 300.0,
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pressure = OneAtm) )
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ideal_gas(name = "C2H4_BFER_avbp",
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elements = " O H C N",
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species = """ C2H4 CO2 CO O2 H2O N2 """,
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reactions = "all",
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transport = "AVBP",
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initial_state = state(temperature = 300.0,
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pressure = OneAtm) )
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name='N2',
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atoms='N:2',
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thermo=(NASA9([200.00, 1000.00],
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[ 2.21037150E+04, -3.81846182E+02, 6.08273836E+00,
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-8.53091441E-03, 1.38464619E-05, -9.62579362E-09,
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2.51970581E-12, 7.10846086E+02, -1.07600374E+01]),
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NASA9([1000.00, 6000.00],
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[ 5.87712406E+05, -2.23924907E+03, 6.06694922E+00,
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-6.13968550E-04, 1.49180668E-07, -1.92310549E-11,
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1.06195439E-15, 1.28321041E+04, -1.58664003E+01]),
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NASA9([6000.00, 20000.00],
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[ 8.31013916E+08, -6.42073354E+05, 2.02026464E+02,
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-3.06509205E-02, 2.48690333E-06, -9.70595411E-11,
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1.43753888E-15, 4.93870704E+06, -1.67209974E+03])),
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transport=gas_transport(geom='linear',
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diam=3.621,
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well_depth=97.53,
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polar=1.76,
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rot_relax=4.0),
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note='Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78]')
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species(name='H',
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atoms='H:1',
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thermo=(NASA9([200.00, 1000.00],
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[ 0.00000000E+00, 0.00000000E+00, 2.50000000E+00,
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0.00000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 2.54737080E+04, -4.46682853E-01]),
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NASA9([1000.00, 6000.00],
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[ 6.07877425E+01, -1.81935442E-01, 2.50021182E+00,
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-1.22651286E-07, 3.73287633E-11, -5.68774456E-15,
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3.41021020E-19, 2.54748640E+04, -4.48191777E-01]),
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NASA9([6000.00, 20000.00],
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[ 2.17375769E+08, -1.31203540E+05, 3.39917420E+01,
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-3.81399968E-03, 2.43285484E-07, -7.69427554E-12,
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9.64410563E-17, 1.06763809E+06, -2.74230105E+02])),
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transport=gas_transport(geom='atom',
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diam=2.05,
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well_depth=145.0),
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note='E0(H2):Herzberg,1970. Moore,1972. Gordon,1999. [g 6/97]')
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species(name='O2',
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atoms='O:2',
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thermo=(NASA9([200.00, 1000.00],
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[-3.42556342E+04, 4.84700097E+02, 1.11901096E+00,
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4.29388924E-03, -6.83630052E-07, -2.02337270E-09,
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1.03904002E-12, -3.39145487E+03, 1.84969947E+01]),
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NASA9([1000.00, 6000.00],
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[-1.03793902E+06, 2.34483028E+03, 1.81973204E+00,
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1.26784758E-03, -2.18806799E-07, 2.05371957E-11,
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-8.19346705E-16, -1.68901093E+04, 1.73871651E+01]),
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NASA9([6000.00, 20000.00],
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[ 4.97529430E+08, -2.86610687E+05, 6.69035225E+01,
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-6.16995902E-03, 3.01639603E-07, -7.42141660E-12,
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7.27817577E-17, 2.29355403E+06, -5.53062161E+02])),
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transport=gas_transport(geom='linear',
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diam=3.458,
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well_depth=107.4,
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polar=1.6,
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rot_relax=3.8),
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note='Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89]')
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species(name='OH',
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atoms='H:1 O:1',
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thermo=(NASA9([200.00, 1000.00],
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[-1.99885899E+03, 9.30013616E+01, 3.05085423E+00,
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1.52952929E-03, -3.15789100E-06, 3.31544618E-09,
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-1.13876268E-12, 2.99121423E+03, 4.67411079E+00]),
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NASA9([1000.00, 6000.00],
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[ 1.01739338E+06, -2.50995728E+03, 5.11654786E+00,
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1.30529993E-04, -8.28432226E-08, 2.00647594E-11,
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-1.55699366E-15, 2.01964021E+04, -1.10128234E+01]),
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NASA9([6000.00, 20000.00],
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[ 2.84723419E+08, -1.85953261E+05, 5.00824090E+01,
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-5.14237498E-03, 2.87553659E-07, -8.22881796E-12,
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9.56722902E-17, 1.46839391E+06, -4.02355558E+02])),
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transport=gas_transport(geom='linear',
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diam=2.75,
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well_depth=80.0),
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note='E0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37. [g 4/02]')
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species(name='O',
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atoms='O:1',
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thermo=(NASA9([200.00, 1000.00],
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[-7.95361130E+03, 1.60717779E+02, 1.96622644E+00,
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1.01367031E-03, -1.11041542E-06, 6.51750750E-10,
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-1.58477925E-13, 2.84036244E+04, 8.40424182E+00]),
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NASA9([1000.00, 6000.00],
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[ 2.61902026E+05, -7.29872203E+02, 3.31717727E+00,
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-4.28133436E-04, 1.03610459E-07, -9.43830433E-12,
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2.72503830E-16, 3.39242806E+04, -6.67958535E-01]),
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NASA9([6000.00, 20000.00],
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[ 1.77900426E+08, -1.08232826E+05, 2.81077836E+01,
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-2.97523226E-03, 1.85499753E-07, -5.79623154E-12,
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7.19172016E-17, 8.89094263E+05, -2.18172815E+02])),
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transport=gas_transport(geom='atom',
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diam=2.75,
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well_depth=80.0),
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note='E0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97]')
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species(name='H2',
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atoms='H:2',
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thermo=(NASA9([200.00, 1000.00],
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[ 4.07832321E+04, -8.00918604E+02, 8.21470201E+00,
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-1.26971446E-02, 1.75360508E-05, -1.20286027E-08,
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3.36809349E-12, 2.68248466E+03, -3.04378884E+01]),
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NASA9([1000.00, 6000.00],
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[ 5.60812801E+05, -8.37150474E+02, 2.97536453E+00,
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1.25224912E-03, -3.74071619E-07, 5.93662520E-11,
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-3.60699410E-15, 5.33982441E+03, -2.20277477E+00]),
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NASA9([6000.00, 20000.00],
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[ 4.96688412E+08, -3.14754715E+05, 7.98412188E+01,
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-8.41478921E-03, 4.75324835E-07, -1.37187349E-11,
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1.60546176E-16, 2.48843352E+06, -6.69572811E+02])),
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transport=gas_transport(geom='linear',
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diam=2.92,
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well_depth=38.0,
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polar=0.79,
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rot_relax=280.0),
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note='Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78]')
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species(name='H2O',
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atoms='H:2 O:1',
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thermo=(NASA9([200.00, 1000.00],
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[-3.94796083E+04, 5.75573102E+02, 9.31782653E-01,
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7.22271286E-03, -7.34255737E-06, 4.95504349E-09,
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-1.33693325E-12, -3.30397431E+04, 1.72420578E+01]),
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NASA9([1000.00, 6000.00],
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[ 1.03497210E+06, -2.41269856E+03, 4.64611078E+00,
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2.29199831E-03, -6.83683048E-07, 9.42646893E-11,
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-4.82238053E-15, -1.38428651E+04, -7.97814851E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=2.605,
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well_depth=572.4,
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dipole=1.844,
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rot_relax=4.0),
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note='Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89]')
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species(name='HO2',
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atoms='H:1 O:2',
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thermo=(NASA9([200.00, 1000.00],
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[-7.59888254E+04, 1.32938392E+03, -4.67738824E+00,
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2.50830820E-02, -3.00655159E-05, 1.89560006E-08,
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-4.82856739E-12, -5.87335096E+03, 5.19360214E+01]),
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NASA9([1000.00, 6000.00],
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[-1.81066972E+06, 4.96319203E+03, -1.03949899E+00,
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4.56014853E-03, -1.06185945E-06, 1.14456788E-10,
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-4.76306416E-15, -3.20081719E+04, 4.06685092E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.458,
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well_depth=107.4,
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rot_relax=1.0),
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note='Hf:Hills,1984 & NASA data. Jacox,1998 p153. [g 4/02]')
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species(name='H2O2',
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atoms='H:2 O:2',
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thermo=(NASA9([200.00, 1000.00],
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[-9.27953358E+04, 1.56474839E+03, -5.97646014E+00,
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3.27074452E-02, -3.93219326E-05, 2.50925524E-08,
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-6.46504529E-12, -2.49400473E+04, 5.87717418E+01]),
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NASA9([1000.00, 6000.00],
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[ 1.48942803E+06, -5.17082178E+03, 1.12820497E+01,
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-8.04239779E-05, -1.81838377E-08, 6.94726559E-12,
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-4.82783190E-16, 1.41825104E+04, -4.65085566E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.458,
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well_depth=107.4,
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rot_relax=3.8),
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note='Hf:Gurvich,1989 pt1 p127. Gurvich,1978 pt1 p121. [g 6/99]')
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species(name='CO',
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atoms='C:1 O:1',
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thermo=(NASA9([200.00, 1000.00],
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[ 1.48904533E+04, -2.92228594E+02, 5.72452717E+00,
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-8.17623503E-03, 1.45690347E-05, -1.08774630E-08,
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3.02794183E-12, -1.30313188E+04, -7.85924135E+00]),
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NASA9([1000.00, 6000.00],
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[ 4.61919725E+05, -1.94470486E+03, 5.91671418E+00,
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-5.66428283E-04, 1.39881454E-07, -1.78768036E-11,
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9.62093557E-16, -2.46626108E+03, -1.38741311E+01]),
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NASA9([6000.00, 20000.00],
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[ 8.86866296E+08, -7.50037784E+05, 2.49547498E+02,
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-3.95635110E-02, 3.29777208E-06, -1.31840993E-10,
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1.99893795E-15, 5.70142113E+06, -2.06070479E+03])),
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transport=gas_transport(geom='linear',
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diam=3.65,
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well_depth=98.1,
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polar=1.95,
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rot_relax=1.8),
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note='Gurvich,1979 pt1 p25 pt2 p29. [tpis79]')
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species(name='CO2',
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atoms='C:1 O:2',
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thermo=(NASA9([200.00, 1000.00],
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[ 4.94365054E+04, -6.26411601E+02, 5.30172524E+00,
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2.50381382E-03, -2.12730873E-07, -7.68998878E-10,
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2.84967780E-13, -4.52819846E+04, -7.04827944E+00]),
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NASA9([1000.00, 6000.00],
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[ 1.17696242E+05, -1.78879148E+03, 8.29152319E+00,
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-9.22315678E-05, 4.86367688E-09, -1.89105331E-12,
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6.33003659E-16, -3.90835059E+04, -2.65266928E+01]),
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NASA9([6000.00, 20000.00],
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[-1.54442329E+09, 1.01684706E+06, -2.56140523E+02,
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3.36940108E-02, -2.18118434E-06, 6.99142084E-11,
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-8.84235150E-16, -8.04321451E+06, 2.25417749E+03])),
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transport=gas_transport(geom='linear',
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diam=3.763,
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well_depth=244.0,
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polar=2.65,
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rot_relax=2.1),
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note='Gurvich,1991 pt1 p27 pt2 p24. [g 9/99]')
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species(name='C2H4',
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atoms='H:4 C:2',
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thermo=(NASA9([200.00, 1000.00],
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[-1.16360584E+05, 2.55485151E+03, -1.60974643E+01,
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6.62577932E-02, -7.88508186E-05, 5.12522482E-08,
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-1.37034003E-11, -6.17619107E+03, 1.09333834E+02]),
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NASA9([1000.00, 6000.00],
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[ 3.40876367E+06, -1.37484790E+04, 2.36589807E+01,
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-2.42380442E-03, 4.43139566E-07, -4.35268339E-11,
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1.77541063E-15, 8.82042938E+04, -1.37127811E+02])),
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transport=gas_transport(geom='nonlinear',
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diam=3.971,
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well_depth=280.8,
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rot_relax=1.5),
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note='TRC(4/88) w2600.Chao,1975. Knippers,1985. [g 1/00]')
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction
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reaction( " C2H4 + 2 O2 => 2 CO + 2 H2O ", [10.E+09, 0.0, 35500], order="C2H4:0.5 O2:0.65 ")
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# Reaction 2
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reaction( " CO + 0.5 O2 <=> CO2", [2.00E+08, 0.7, 12000])
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31
ethylene-air-2step-BFER/reactions
Normal file
31
ethylene-air-2step-BFER/reactions
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@ -0,0 +1,31 @@
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species
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6
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(
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C2H4
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CO2
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CO
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O2
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H2O
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N2
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)
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;
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reactions
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{
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un-named-reaction-0
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{
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type irreversibleArrheniusReaction;
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reaction "C2H4^0.5 + 2O2^0.65 = 2CO + 2H2O";
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A 3.54813e+09;
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beta 0;
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Ta 17864.3;
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}
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un-named-reaction-1
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{
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type reversibleArrheniusReaction;
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reaction "CO + 0.5O2 = CO2";
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A 6.32456e+06;
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beta 0.7;
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Ta 6038.63;
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}
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}
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132
ethylene-air-2step-BFER/thermos
Normal file
132
ethylene-air-2step-BFER/thermos
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@ -0,0 +1,132 @@
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C2H4
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{
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specie
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{
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nMoles 1;
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molWeight 28.0538;
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nCharges 0;
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}
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thermodynamics
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{
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Tlow 200;
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Thigh 6000;
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Tcommon 2;
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highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -1.1636058400E+05 2.5548515100E+03 -1.6097464300E+01 6.6257793200E-02 -7.8850818600E-05 );
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lowCpCoeffs ( 5.1252248200E-08 -1.3703400300E-11 -6.1761910700E+03 1.0933383400E+02 1.0000000000E+03 6.0000000000E+03 3.4087636700E+06 );
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}
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transport
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{
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As 1.21913e-06;
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Ts 318.998;
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}
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}
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CO2
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{
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specie
|
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{
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nMoles 1;
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molWeight 44.0098;
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nCharges 0;
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}
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thermodynamics
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{
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Tlow 200;
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Thigh 20000;
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||||
Tcommon 3;
|
||||
highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 4.9436505400E+04 -6.2641160100E+02 5.3017252400E+00 2.5038138200E-03 -2.1273087300E-07 );
|
||||
lowCpCoeffs ( -7.6899887800E-10 2.8496778000E-13 -4.5281984600E+04 -7.0482794400E+00 1.0000000000E+03 6.0000000000E+03 1.1769624200E+05 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.72113e-06;
|
||||
Ts 287.319;
|
||||
}
|
||||
}
|
||||
CO
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 28.0104;
|
||||
nCharges 0;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 20000;
|
||||
Tcommon 3;
|
||||
highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 1.4890453300E+04 -2.9222859400E+02 5.7245271700E+00 -8.1762350300E-03 1.4569034700E-05 );
|
||||
lowCpCoeffs ( -1.0877463000E-08 3.0279418300E-12 -1.3031318800E+04 -7.8592413500E+00 1.0000000000E+03 6.0000000000E+03 4.6191972500E+05 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.5831e-06;
|
||||
Ts 148.646;
|
||||
}
|
||||
}
|
||||
O2
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 31.9988;
|
||||
nCharges 0;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 20000;
|
||||
Tcommon 3;
|
||||
highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -3.4255634200E+04 4.8470009700E+02 1.1190109600E+00 4.2938892400E-03 -6.8363005200E-07 );
|
||||
lowCpCoeffs ( -2.0233727000E-09 1.0390400200E-12 -3.3914548700E+03 1.8496994700E+01 1.0000000000E+03 6.0000000000E+03 -1.0379390200E+06 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.86705e-06;
|
||||
Ts 156.724;
|
||||
}
|
||||
}
|
||||
H2O
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 18.0153;
|
||||
nCharges 0;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 6000;
|
||||
Tcommon 2;
|
||||
highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 -3.9479608300E+04 5.7557310200E+02 9.3178265300E-01 7.2227128600E-03 -7.3425573700E-06 );
|
||||
lowCpCoeffs ( 4.9550434900E-09 -1.3369332500E-12 -3.3039743100E+04 1.7242057800E+01 1.0000000000E+03 6.0000000000E+03 1.0349721000E+06 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 2.07866e-06;
|
||||
Ts 718.544;
|
||||
}
|
||||
}
|
||||
N2
|
||||
{
|
||||
specie
|
||||
{
|
||||
nMoles 1;
|
||||
molWeight 28.0135;
|
||||
nCharges 0;
|
||||
}
|
||||
thermodynamics
|
||||
{
|
||||
Tlow 200;
|
||||
Thigh 20000;
|
||||
Tcommon 3;
|
||||
highCpCoeffs ( 2.0000000000E+02 1.0000000000E+03 2.2103715000E+04 -3.8184618200E+02 6.0827383600E+00 -8.5309144100E-03 1.3846461900E-05 );
|
||||
lowCpCoeffs ( -9.6257936200E-09 2.5197058100E-12 7.1084608600E+02 -1.0760037400E+01 1.0000000000E+03 6.0000000000E+03 5.8771240600E+05 );
|
||||
}
|
||||
transport
|
||||
{
|
||||
As 1.60968e-06;
|
||||
Ts 148.171;
|
||||
}
|
||||
}
|
||||
Loading…
Add table
Reference in a new issue