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therm.cti
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"""
Modified by J Santner for use in cantera. Removed species with duplicate names and tritium species
SOME SMALL SPACING CHANGES BY J SANTNER
EXTENDED THIRD MILLENIUM IDEAL GAS AND CONDENSED PHASE THERMOCHEMICAL DATABASE
FOR COMBUSTION WITH UPDATES FROM ACTIVE THERMOCHEMICAL TABLES
Authors: Elke Goos, Alexander Burcat and Branko Ruscic.
This file was checked by Egil Jahnsen (Norway) <egil.jahnsen@vabb.no> for errors
and compatibility to automatic devices. Last check: July 16 2016
It is strictly forbiden to include this database as is or parts of it in any
commercial software firmware or hardware without permission from the authors.
Contact: Elke.Goos@dlr.de
*WARNING***The original 7-coeficient polynomials can accept molecules
containing only four different elements. The new CHEMKIN program was changed to
accept polynomials with 5 diferent elements. See the CHEMKIN manual.
Where the fifth element exist, the new Chemkin convention was folowed.
"""
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="Ar He C O N H",
species="""C2H6 AR C2H5OH
H CH H2O
C8H18,isooctane CHO C2H4
C5H10 HNO C7H16,n-heptane
NH3 N O
OH O2 C3H8
NO N2 CN
C4H8 O3 CH2
C7H8 C6H12 CO
HCN C4H10 He
CH3OH NH CO2
NH2 C2H2 C3H8O
H2 CH4 N2O
CH3 NO2""",
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name='C2H6',
atoms='C:2 H:6',
thermo=(NASA([200.00, 1000.00],
[ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05,
-7.08466469E-08, 2.68685836E-11, -1.15222056E+04,
2.66678994E+00]),
NASA([1000.00, 6000.00],
[ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06,
8.77826544E-10, -5.23167531E-14, -1.24473499E+04,
-9.68698313E-01])),
note='g8/88')
species(name='AR',
atoms='Ar:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.37967491E+00]),
NASA([1000.00, 6000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.37967491E+00])),
note='REFELEMENTg5/97')
species(name='C2H5OH',
atoms='C:2 H:6 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05,
-8.86547960E-08, 3.51688350E-11, -2.99961320E+04,
4.80185450E+00]),
NASA([1000.00, 6000.00],
[ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06,
8.62250110E-10, -5.12897870E-14, -3.15256210E+04,
-9.47302020E+00])),
note='L8/88')
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])),
note='L6/94')
species(name='CH',
atoms='C:1 H: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])),
note='IU3/03')
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])),
note='L5/89')
species(name='C8H18,isooctane',
atoms='C:8 H:18',
thermo=(NASA([200.00, 1000.00],
[ 8.15741071E-01, 7.32647307E-02, 1.78301503E-05,
-6.93592790E-08, 3.21630852E-11, -3.04774255E+04,
2.41511097E+01]),
NASA([1000.00, 6000.00],
[ 1.76160941E+01, 5.13323108E-02, -1.65307266E-05,
2.43232275E-09, -1.35572757E-13, -3.63461118E+04,
-6.86446285E+01])),
note='P4/85')
species(name='CHO',
atoms='C:1 H: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])),
note='T5/03')
species(name='C2H4',
atoms='C:2 H:4',
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])),
note='g1/00')
species(name='C5H10',
atoms='C:5 H:10',
thermo=(NASA([200.00, 1000.00],
[ 5.88359146E+00, 5.10403590E-03, 9.78286629E-05,
-1.32389833E-07, 5.32233940E-11, -5.16825430E+03,
3.41988594E+00]),
NASA([1000.00, 6000.00],
[ 1.19501622E+01, 2.52159997E-02, -8.85685260E-06,
1.42602177E-09, -8.54794944E-14, -8.52115733E+03,
-3.65337724E+01])),
note='1-penteneG4/87')
species(name='HNO',
atoms='H:1 N:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.53525574E+00, -5.68543377E-03, 1.85198540E-05,
-1.71881225E-08, 5.55818157E-12, 1.16183003E+04,
1.74315886E+00]),
NASA([1000.00, 6000.00],
[ 3.16598124E+00, 2.99958892E-03, -3.94376786E-07,
-3.85344089E-11, 7.07602668E-15, 1.17726311E+04,
7.64511172E+00])),
note='ATcT/A')
species(name='C7H16,n-heptane',
atoms='C:7 H:16',
thermo=(NASA([200.00, 1000.00],
[ 1.11532994E+01, -9.49419773E-03, 1.95572075E-04,
-2.49753662E-07, 9.84877715E-11, -2.67688904E+04,
-1.59096837E+01]),
NASA([1000.00, 6000.00],
[ 2.04565203E+01, 3.48575357E-02, -1.09226846E-05,
1.67201776E-09, -9.81024850E-14, -3.25556365E+04,
-8.04405017E+01])),
note='P10/85')
species(name='NH3',
atoms='H:3 N:1',
thermo=(NASA([200.00, 1000.00],
[ 4.46075151E+00, -5.68781763E-03, 2.11411484E-05,
-2.02849980E-08, 6.89500555E-12, -6.70753514E+03,
-1.34450793E+00]),
NASA([1000.00, 6000.00],
[ 2.09566674E+00, 6.14750045E-03, -2.00328925E-06,
3.01334626E-10, -1.71227204E-14, -6.30945436E+03,
9.59574081E+00])),
note='RRHOA12/04')
species(name='N',
atoms='N:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 5.61046380E+04,
4.19390880E+00]),
NASA([1000.00, 6000.00],
[ 2.41594290E+00, 1.74890650E-04, -1.19023690E-07,
3.02262440E-11, -2.03609830E-15, 5.61337750E+04,
4.64960950E+00])),
note='L6/88')
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])),
note='L1/90')
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])),
note='HYDROXYLRADIIU3/03')
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])),
note='REFELEMENTRUS89')
species(name='C3H8',
atoms='C:3 H:8',
thermo=(NASA([200.00, 1000.00],
[ 4.21093013E+00, 1.70886504E-03, 7.06530164E-05,
-9.20060565E-08, 3.64618453E-11, -1.43810883E+04,
5.61004451E+00]),
NASA([1000.00, 6000.00],
[ 6.66919760E+00, 2.06108751E-02, -7.36512349E-06,
1.18434262E-09, -7.06914630E-14, -1.62754066E+04,
-1.31943379E+01])),
note='g2/00')
species(name='NO',
atoms='N:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.21859896E+00, -4.63988124E-03, 1.10443049E-05,
-9.34055507E-09, 2.80554874E-12, 9.84509964E+03,
2.28061001E+00]),
NASA([1000.00, 6000.00],
[ 3.26071234E+00, 1.19101135E-03, -4.29122646E-07,
6.94481463E-11, -4.03295681E-15, 9.92143132E+03,
6.36900518E+00])),
note='RUS89')
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])),
note='REFELEMENTG8/02')
species(name='CN',
atoms='C:1 N:1',
thermo=(NASA([200.00, 1000.00],
[ 3.61256069E+00, -9.53015737E-04, 2.13757271E-06,
-3.05001808E-10, -4.70518097E-13, 5.17084034E+04,
3.98238722E+00]),
NASA([1000.00, 6000.00],
[ 3.39912850E+00, 7.46548662E-04, -1.41493852E-07,
1.86747736E-11, -1.26032540E-15, 5.16569715E+04,
4.67148681E+00])),
note='IU8/03')
species(name='C4H8',
atoms='C:4 H:8',
thermo=(NASA([200.00, 1000.00],
[ 3.30612340E+00, 1.33377057E-02, 5.65726066E-05,
-8.46898088E-08, 3.52403438E-11, -4.04128388E+03,
9.92304633E+00]),
NASA([1000.00, 6000.00],
[ 8.94232121E+00, 2.12900129E-02, -7.61851464E-06,
1.22641473E-09, -7.32634442E-14, -6.67292929E+03,
-2.46775148E+01])),
note='IsobutenT05/09')
species(name='O3',
atoms='O:3',
thermo=(NASA([200.00, 1000.00],
[ 3.40738221E+00, 2.05379063E-03, 1.38486052E-05,
-2.23311542E-08, 9.76073226E-12, 1.58644979E+04,
8.28247580E+00]),
NASA([1000.00, 6000.00],
[ 1.23302914E+01, -1.19324783E-02, 7.98741278E-06,
-1.77194552E-09, 1.26075824E-13, 1.26755831E+04,
-4.08823374E+01])),
note='L5/90')
species(name='CH2',
atoms='C:1 H:2',
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])),
note='SINGLETIU3/03')
species(name='C7H8',
atoms='C:7 H:8',
thermo=(NASA([200.00, 1000.00],
[ 1.61200102E+00, 2.11179855E-02, 8.53239986E-05,
-1.32568501E-07, 5.59411406E-11, 4.09654820E+03,
2.02969771E+01]),
NASA([1000.00, 6000.00],
[ 1.29393610E+01, 2.66922277E-02, -9.68422041E-06,
1.57392386E-09, -9.46671699E-14, -6.76971149E+02,
-4.67249759E+01])),
note='Tolueneg1/93')
species(name='C6H12',
atoms='C:6 H:12',
thermo=(NASA([200.00, 1000.00],
[ 5.32120633E+00, 2.06273139E-02, 7.37584289E-05,
-1.08945044E-07, 4.45825285E-11, -9.02450060E+03,
5.13145237E+00]),
NASA([1000.00, 6000.00],
[ 1.22026584E+01, 3.33112698E-02, -1.19842937E-05,
1.92997393E-09, -1.15175007E-13, -1.24462369E+04,
-3.80004425E+01])),
note='trans3A03/05')
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])),
note='RUS79')
species(name='HCN',
atoms='C:1 H:1 N:1',
thermo=(NASA([200.00, 1000.00],
[ 2.25901199E+00, 1.00510475E-02, -1.33514567E-05,
1.00920479E-08, -3.00880408E-12, 1.45903166E+04,
8.91631960E+00]),
NASA([1000.00, 6000.00],
[ 3.80231648E+00, 3.14630087E-03, -1.06315727E-06,
1.66185438E-10, -9.79891962E-15, 1.42849502E+04,
1.57501632E+00])),
note='ATcT/A')
species(name='C4H10',
atoms='C:4 H:10',
thermo=(NASA([200.00, 1000.00],
[ 6.14474013E+00, 1.64500242E-04, 9.67848789E-05,
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