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Add notebook illustrating conversion of CHEMKIN files via ck2yaml
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ischoegl committed Jan 27, 2020
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57 changes: 57 additions & 0 deletions input/air.inp
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! Ideal gas properties of air. Includes several reactions among
! the included species.
ELEMENTS
O N AR
END
SPECIES
O O2 N NO NO2 N2O N2 AR
END
THERMO ALL
300.000 1000.000 5000.000
O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
N2 121286N 2 G 300.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 300.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
END
REACTIONS
2O+M<=>O2+M 1.200E+17 -1.000 .00
AR/.83/
N+NO<=>N2+O 2.700E+13 .000 355.00
N+O2<=>NO+O 9.000E+09 1.000 6500.00
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
N2O+O<=>2NO 2.900E+13 .000 23150.00
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
LOW / 6.370E+14 .000 56640.00/
AR/ .625/
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
AR/ .70/
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
END
131 changes: 131 additions & 0 deletions input/airDataNASA9.dat
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!
! McBride, B. J. Zehe, M. J., Gordon, S. "Nasa Glenn coefficients for Calculating
! Thermodynamic Properties of Individual Species," NASA TP2002-211556,
! September, 2002.
!
thermo NASA9
200.00 1000.00 6000.00 20000. 3/19/02
e- Ref-Species. Chase,1998 3/82.
3 g12/98 E 1.00 0.00 0.00 0.00 0.00 0.000548579903 0.000
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
N Hf:Cox,1989. Moore,1975. Gordon,1999.
3 g 5/97 N 1.00 0.00 0.00 0.00 0.00 0 14.0067000 472680.000
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 5.610463780D+04 4.193905036D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
8.876501380D+04-1.071231500D+02 2.362188287D+00 2.916720081D-04-1.729515100D-07
4.012657880D-11-2.677227571D-15 5.697351330D+04 4.865231506D+00
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
5.475181050D+08-3.107574980D+05 6.916782740D+01-6.847988130D-03 3.827572400D-07
-1.098367709D-11 1.277986024D-16 2.550585618D+06-5.848769753D+02
N+ Moore,1975. Gordon,1999.
3 g 6/97 N 1.00E -1.00 0.00 0.00 0.00 0 14.0061514 1882127.624
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7116.524
5.237079210D+03 2.299958315D+00 2.487488821D+00 2.737490756D-05-3.134447576D-08
1.850111332D-11-4.447350984D-15 2.256284738D+05 5.076830786D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7116.524
2.904970374D+05-8.557908610D+02 3.477389290D+00-5.288267190D-04 1.352350307D-07
-1.389834122D-11 5.046166279D-16 2.310809984D+05-1.994146545D+00
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 7116.524
1.646092148D+07-1.113165218D+04 4.976986640D+00-2.005393583D-04 1.022481356D-08
-2.691430863D-13 3.539931593D-18 3.136284696D+05-1.706646380D+01
NO Gurvich,1978,1989 pt1 p326 pt2 p203.
3 tpis89 N 1.00O 1.00 0.00 0.00 0.00 0 30.0061000 91271.310
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9179.110
-1.143916503D+04 1.536467592D+02 3.431468730D+00-2.668592368D-03 8.481399120D-06
-7.685111050D-09 2.386797655D-12 9.098214410D+03 6.728725490D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9179.110
2.239018716D+05-1.289651623D+03 5.433936030D+00-3.656034900D-04 9.880966450D-08
-1.416076856D-11 9.380184620D-16 1.750317656D+04-8.501669090D+00
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9179.110
-9.575303540D+08 5.912434480D+05-1.384566826D+02 1.694339403D-02-1.007351096D-06
2.912584076D-11-3.295109350D-16 -4.677501240D+06 1.242081216D+03
NO+ Cp,S,IP(NO): Gurvich,1989 pt1 p330 pt2 p205.
3 g 5/99 N 1.00O 1.00E -1.00 0.00 0.00 0 30.0055514 990809.704
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
1.398106635D+03-1.590446941D+02 5.122895400D+00-6.394388620D-03 1.123918342D-05
-7.988581260D-09 2.107383677D-12 1.187495132D+05-4.398433810D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
6.069876900D+05-2.278395427D+03 6.080324670D+00-6.066847580D-04 1.432002611D-07
-1.747990522D-11 8.935014060D-16 1.322709615D+05-1.519880037D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
2.676400347D+09-1.832948690D+06 5.099249390D+02-7.113819280D-02 5.317659880D-06
-1.963208212D-10 2.805268230D-15 1.443308939D+07-4.324044462D+03
N2 Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207.
3 tpis78 N 2.00 0.00 0.00 0.00 0.00 0 28.0134000 0.000
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
2.210371497D+04-3.818461820D+02 6.082738360D+00-8.530914410D-03 1.384646189D-05
-9.625793620D-09 2.519705809D-12 7.108460860D+02-1.076003744D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
5.877124060D+05-2.239249073D+03 6.066949220D+00-6.139685500D-04 1.491806679D-07
-1.923105485D-11 1.061954386D-15 1.283210415D+04-1.586640027D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8670.104
8.310139160D+08-6.420733540D+05 2.020264635D+02-3.065092046D-02 2.486903333D-06
-9.705954110D-11 1.437538881D-15 4.938707040D+06-1.672099740D+03
N2+ Gurvich,1989 pt1 p323 pt2 p200.
3 tpis89 N 2.00E -1.00 0.00 0.00 0.00 0 28.0128514 1509508.424
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.100
-3.474047470D+04 2.696222703D+02 3.164916370D+00-2.132239781D-03 6.730476400D-06
-5.637304970D-09 1.621756000D-12 1.790004424D+05 6.832974166D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.100
-2.845599002D+06 7.058893030D+03-2.884886385D+00 3.068677059D-03-4.361652310D-07
2.102514545D-11 5.411996470D-16 1.340388483D+05 5.090897022D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.100
-3.712829770D+08 3.139287234D+05-9.603518050D+01 1.571193286D-02-1.175065525D-06
4.144441230D-11-5.621893090D-16 -2.217361867D+06 8.436270947D+02
O D0(O2):Brix,1954. Moore,1976. Gordon,1999.
3 g 5/97 O 1.00 0.00 0.00 0.00 0.00 0 15.9994000 249175.003
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6725.403
-7.953611300D+03 1.607177787D+02 1.966226438D+00 1.013670310D-03-1.110415423D-06
6.517507500D-10-1.584779251D-13 2.840362437D+04 8.404241820D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6725.403
2.619020262D+05-7.298722030D+02 3.317177270D+00-4.281334360D-04 1.036104594D-07
-9.438304330D-12 2.725038297D-16 3.392428060D+04-6.679585350D-01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6725.403
1.779004264D+08-1.082328257D+05 2.810778365D+01-2.975232262D-03 1.854997534D-07
-5.796231540D-12 7.191720164D-17 8.890942630D+05-2.181728151D+02
O+ Martin,W.C.,1993. Gordon,1999.
3 g 8/97 O 1.00E -1.00 0.00 0.00 0.00 0 15.9988514 1568787.228
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 1.879352842D+05 4.393376760D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
-2.166513208D+05 6.665456150D+02 1.702064364D+00 4.714992810D-04-1.427131823D-07
2.016595903D-11-9.107157762D-16 1.837191966D+05 1.005690382D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
-2.143835383D+08 1.469518523D+05-3.680864540D+01 5.036164540D-03-3.087873854D-07
9.186834870D-12-1.074163268D-16 -9.614208960D+05 3.426193080D+02
O2 Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9.
3 tpis89 O 2.00 0.00 0.00 0.00 0.00 0 31.9988000 0.000
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.104
-3.425563420D+04 4.847000970D+02 1.119010961D+00 4.293889240D-03-6.836300520D-07
-2.023372700D-09 1.039040018D-12 -3.391454870D+03 1.849699470D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.104
-1.037939022D+06 2.344830282D+03 1.819732036D+00 1.267847582D-03-2.188067988D-07
2.053719572D-11-8.193467050D-16 -1.689010929D+04 1.738716506D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8680.104
4.975294300D+08-2.866106874D+05 6.690352250D+01-6.169959020D-03 3.016396027D-07
-7.421416600D-12 7.278175770D-17 2.293554027D+06-5.530621610D+02
O2+ Gurvich,1989 pt1 p98 pt2 p11.
3 tpis89 O 2.00E -1.00 0.00 0.00 0.00 0 31.9982514 1171828.436
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9311.112
-8.607205450D+04 1.051875934D+03-5.432380470D-01 6.571166540D-03-3.274263750D-06
5.940645340D-11 3.238784790D-13 1.345544668D+05 2.902709750D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9311.112
7.384654880D+04-8.459559540D+02 4.985164160D+00-1.611010890D-04 6.427083990D-08
-1.504939874D-11 1.578465409D-15 1.446321044D+05-5.811230650D+00
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9311.112
-1.562125524D+09 1.161406778D+06-3.302504720D+02 4.710937520D-02-3.354461380D-06
1.167968599D-10-1.589754791D-15 -8.857866270D+06 2.852035602D+03
END


10 changes: 10 additions & 0 deletions input/airNASA9.inp
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!
!
!
!
ELEMENTS
O N E
END
SPECIES
N2 O2 NO N O N2+ O2+ NO+ N+ O+ e-
END
10 changes: 10 additions & 0 deletions input/argon.inp
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! Pure argon phase. Thermo and transport properties are taken
! from GRI-Mech 3.0.
ELEMENTS
AR
END
SPECIES
AR
END
REACTIONS
END
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