diff --git a/input/air.inp b/input/air.inp new file mode 100644 index 0000000..409f28b --- /dev/null +++ b/input/air.inp @@ -0,0 +1,57 @@ +! 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 diff --git a/input/airDataNASA9.dat b/input/airDataNASA9.dat new file mode 100644 index 0000000..82062ce --- /dev/null +++ b/input/airDataNASA9.dat @@ -0,0 +1,131 @@ +! +! 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 + + diff --git a/input/airNASA9.inp b/input/airNASA9.inp new file mode 100644 index 0000000..2040fe6 --- /dev/null +++ b/input/airNASA9.inp @@ -0,0 +1,10 @@ +! +! +! +! +ELEMENTS +O N E +END +SPECIES +N2 O2 NO N O N2+ O2+ NO+ N+ O+ e- +END diff --git a/input/argon.inp b/input/argon.inp new file mode 100644 index 0000000..7d7e96f --- /dev/null +++ b/input/argon.inp @@ -0,0 +1,10 @@ +! Pure argon phase. Thermo and transport properties are taken +! from GRI-Mech 3.0. +ELEMENTS +AR +END +SPECIES +AR +END +REACTIONS +END diff --git a/input/ck2yaml_demo.ipynb b/input/ck2yaml_demo.ipynb new file mode 100644 index 0000000..21ecbcb --- /dev/null +++ b/input/ck2yaml_demo.ipynb @@ -0,0 +1,295 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Conversion of CHEMKIN Data\n", + "\n", + "This notebook illustrates the conversion of CHEMKIN input files to Cantera's `yaml` input files. The conversion utility `ck2yaml` is run as a shell command (using the exclamation mark `!` magic shortcut). \n", + "\n", + "The following input files are re-created:\n", + "\n", + "**GRI-Mech 3.0 derived:**\n", + " * `gri30.yaml` (without deprecated phases)\n", + " * `h2o2.yaml`\n", + " * `air.yaml`\n", + " * `argon.yaml`\n", + "\n", + "**NASA derived:**\n", + " * `airNASA9.yaml`\n", + " * `nasa.yaml`\n", + "\n", + "**Requires:** cantera >= 2.5.0" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "ck2yaml.py: Convert Chemkin-format mechanisms to Cantera YAML input files\r\n", + "\r\n", + "Usage:\r\n", + " ck2yaml [--input=]\r\n", + " [--thermo=]\r\n", + " [--transport=]\r\n", + " [--surface=]\r\n", + " [--name=]\r\n", + " [--output=]\r\n", + " [--permissive]\r\n", + " [-d | --debug]\r\n", + "\r\n", + "Example:\r\n", + " ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat\r\n", + "\r\n", + "If the output file name is not given, an output file with the same name as the\r\n", + "input file, with the extension changed to '.yaml'.\r\n", + "\r\n", + "An input file containing only species definitions (which can be referenced from\r\n", + "phase definitions in other input files) can be created by specifying only a\r\n", + "thermo file.\r\n", + "\r\n", + "For the case of a surface mechanism, the gas phase input file should be\r\n", + "specified as 'input' and the surface phase input file should be specified as\r\n", + "'surface'.\r\n", + "\r\n", + "The '--permissive' option allows certain recoverable parsing errors (e.g.\r\n", + "duplicate transport data) to be ignored. The '--name=' option\r\n", + "is used to override default phase names (i.e. 'gas').\r\n", + "\r\n" + ] + } + ], + "source": [ + "# display ck2yaml help text\n", + "! ck2yaml --help" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 1. YAML files based on GRI-Mech 3.0\n", + "\n", + "The following GRI-3.0 derived input files are re-created:\n", + " * `gri30.yaml` (without deprecated phases)\n", + " * `h2o2.yaml`\n", + " * `air.yaml`\n", + " * `argon.yaml`" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 1.1 Input file `gri30.yaml`\n", + "\n", + "This file corresponds to the input file shipped with Cantera, but does not contain deprecated phases." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Wrote YAML mechanism file to 'gri30_demo.yaml'.\n", + "Mechanism contains 53 species and 325 reactions.\n", + "Validating mechanism...PASSED.\n" + ] + } + ], + "source": [ + "! ck2yaml --input=gri30.inp --output=gri30_demo.yaml \\\n", + "--thermo=gri30_thermo.dat --transport=gri30_tran.dat --name=gri30" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 1.2 Input file `h2o2.yaml`" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Wrote YAML mechanism file to 'h2o2_demo.yaml'.\n", + "Mechanism contains 9 species and 28 reactions.\n", + "Validating mechanism...PASSED.\n" + ] + } + ], + "source": [ + "# options for h2o2.yaml\n", + "! ck2yaml --input=h2o2.inp --output=h2o2_demo.yaml \\\n", + "--transport=gri30_tran.dat --name=ohmech" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 1.3 Input file `air.yaml`" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Wrote YAML mechanism file to 'air_demo.yaml'.\r\n", + "Mechanism contains 8 species and 8 reactions.\r\n", + "Validating mechanism...PASSED.\r\n" + ] + } + ], + "source": [ + "# options for air.yaml\n", + "! ck2yaml --input=air.inp --output=air_demo.yaml \\\n", + "--transport=gri30_tran.dat --name=air" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 1.4 Input file `argon.yaml`" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Validating mechanism...PASSED.\r\n" + ] + } + ], + "source": [ + "# options for argon.yaml (the --quiet option suppresses warnings about\n", + "# unexpected/unused species in thermo data)\n", + "! ck2yaml --input=argon.inp --output=argon_demo.yaml \\\n", + "--thermo=gri30_thermo.dat --transport=gri30_tran.dat --quiet" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 2. YAML files based on NASA Thermodynamic databases" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 2.1 Input file `nasa.yaml`" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "WARNING:root:Found additional thermo entry for species (HCOOH)2. If --permissive was given, the first entry is used.\n", + "WARNING:root:Found additional thermo entry for species Br2(L). If --permissive was given, the first entry is used.\n", + "WARNING:root:Found additional thermo entry for species Cr(cr). If --permissive was given, the first entry is used.\n", + "WARNING:root:Found additional thermo entry for species Fe(a). If --permissive was given, the first entry is used.\n", + "WARNING:root:Found additional thermo entry for species Ni(cr). If --permissive was given, the first entry is used.\n", + "WARNING:root:Found additional thermo entry for species ZnSO4(a). If --permissive was given, the first entry is used.\n", + "Wrote YAML mechanism file to 'nasa_demo.yaml'.\n", + "Mechanism contains 1130 species and 0 reactions.\n" + ] + } + ], + "source": [ + "# options for nasa.yaml (the --permissive suppresses an error due to duplicate thermo entries)\n", + "! ck2yaml --thermo=nasathermo.dat --output=nasa_demo.yaml --permissive" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### 2.2 Input file `airNASA9.yaml`" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Wrote YAML mechanism file to 'airNASA9_demo.yaml'.\r\n", + "Mechanism contains 11 species and 0 reactions.\r\n", + "Validating mechanism...PASSED.\r\n" + ] + } + ], + "source": [ + "# options for airNASA9.yaml\n", + "! ck2yaml --input=airNASA9.inp --output=airNASA9_demo.yaml \\\n", + "--thermo=airDataNASA9.dat --name=airNASA9" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/input/gri30.inp b/input/gri30.inp new file mode 100644 index 0000000..70234a9 --- /dev/null +++ b/input/gri30.inp @@ -0,0 +1,449 @@ +! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format +! See README30 file at anonymous FTP site unix.sri.com, directory gri; +! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or +! through http://www.gri.org , under 'Basic Research', +! for additional information, contacts, and disclaimer +ELEMENTS +O H C N AR +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +C CH CH2 CH2(S) CH3 CH4 CO CO2 +HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 +C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH +NH2 NH3 NNH NO NO2 N2O HNO CN +HCN H2CN HCNN HCNO HOCN HNCO NCO N2 +AR C3H7 C3H8 CH2CHO CH3CHO +END +!THERMO +! Insert GRI-Mech thermodynamics here or use in default file +!END +REACTIONS +2O+M<=>O2+M 1.200E+17 -1.000 .00 +H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +O+CH<=>H+CO 5.700E+13 .000 .00 +O+CH2<=>H+HCO 8.000E+13 .000 .00 +O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 +O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 +O+CH3<=>H+CH2O 5.060E+13 .000 .00 +O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 +O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 + LOW/ 6.020E+14 .000 3000.00/ +H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ +O+HCO<=>OH+CO 3.000E+13 .000 .00 +O+HCO<=>H+CO2 3.000E+13 .000 .00 +O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 +O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 +O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 +O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 +O+C2H<=>CH+CO 5.000E+13 .000 .00 +O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 +O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 +O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 +O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 +O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 +O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 +O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 +O+HCCO<=>H+2CO 1.000E+14 .000 .00 +O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 +O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 +O2+CO<=>O+CO2 2.500E+12 .000 47800.00 +O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +H+CH<=>C+H2 1.650E+14 .000 .00 +H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 + LOW / 1.040E+26 -2.760 1600.00/ + TROE/ .5620 91.00 5836.00 8552.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 +H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 + LOW / 2.620E+33 -4.760 2440.00/ + TROE/ .7830 74.00 2941.00 6964.00 / +H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 +H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 + LOW / 2.470E+24 -2.570 425.00/ + TROE/ .7824 271.00 2755.00 6570.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+HCO<=>H2+CO 7.340E+13 .000 .00 +H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 + LOW / 1.270E+32 -4.820 6530.00/ + TROE/ .7187 103.00 1291.00 4160.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 + LOW / 2.200E+30 -4.800 5560.00/ + TROE/ .7580 94.00 1555.00 4200.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 +H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 + LOW / 4.360E+31 -4.650 5080.00/ + TROE/ .600 100.00 90000.0 10000.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 +H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 +H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 +H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 + LOW / 4.660E+41 -7.440 14080.0/ + TROE/ .700 100.00 90000.0 10000.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 +H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 +H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 +H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 +H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 +H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 +H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 + LOW / 3.750E+33 -4.800 1900.00/ + TROE/ .6464 132.00 1315.00 5566.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 + LOW / 3.800E+40 -7.270 7220.00/ + TROE/ .7507 98.50 1302.00 4167.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 + LOW / 1.400E+30 -3.860 3320.00/ + TROE/ .7820 207.50 2663.00 6095.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 +H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 + LOW / 0.600E+42 -7.620 6970.00/ + TROE/ .9753 210.00 984.00 4374.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 +H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 + LOW / 1.990E+41 -7.080 6685.00/ + TROE/ .8422 125.00 2219.00 6882.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 +H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 +H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 +H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 +H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 +H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 +H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 + LOW / 5.070E+27 -3.420 84350.00/ + TROE/ .9320 197.00 1540.00 10300.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +OH+C<=>H+CO 5.000E+13 .000 .00 +OH+CH<=>H+HCO 3.000E+13 .000 .00 +OH+CH2<=>H+CH2O 2.000E+13 .000 .00 +OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 +OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 +OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 + LOW / 4.000E+36 -5.920 3140.00/ + TROE/ .4120 195.0 5900.00 6394.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 +OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 +OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 +OH+CO<=>H+CO2 4.760E+07 1.228 70.00 +OH+HCO<=>H2O+CO 5.000E+13 .000 .00 +OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 +OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 +OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 +OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 +OH+C2H<=>H+HCCO 2.000E+13 .000 .00 +OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 +OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 +OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 +OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 +OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 +OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 +OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 +OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 +HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 +HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 +HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 +HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 +C+O2<=>O+CO 5.800E+13 .000 576.00 +C+CH2<=>H+C2H 5.000E+13 .000 .00 +C+CH3<=>H+C2H2 5.000E+13 .000 .00 +CH+O2<=>O+HCO 6.710E+13 .000 .00 +CH+H2<=>H+CH2 1.080E+14 .000 3110.00 +CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 +CH+CH2<=>H+C2H2 4.000E+13 .000 .00 +CH+CH3<=>H+C2H3 3.000E+13 .000 .00 +CH+CH4<=>H+C2H4 6.000E+13 .000 .00 +CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 + LOW / 2.690E+28 -3.740 1936.00/ + TROE/ .5757 237.00 1652.00 5069.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 +CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 +CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 +CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 +CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 +2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 +CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 +CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 +CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 + LOW / 2.690E+33 -5.110 7095.00/ + TROE/ .5907 275.00 1226.00 5185.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 +CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 +CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 +CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 +CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 +CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 +CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 + LOW / 1.880E+38 -6.360 5040.00/ + TROE/ .6027 208.00 3922.00 10180.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 +CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 +CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 +CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 +CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 +CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 +CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 +CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 +CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 +CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 +2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 + LOW / 3.400E+41 -7.030 2762.00/ + TROE/ .6190 73.20 1180.00 9999.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +2CH3<=>H+C2H5 6.840E+12 .100 10600.00 +CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 +CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 +CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 +CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 +CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 +CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 +HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 +HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 +H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ +HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 +CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 +CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 +C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 +C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 +C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 +C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 + LOW / 1.580E+51 -9.300 97800.00/ + TROE/ .7345 180.00 1035.00 5417.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 +HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 +2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 +N+NO<=>N2+O 2.700E+13 .000 355.00 +N+O2<=>NO+O 9.000E+09 1.000 6500.00 +N+OH<=>NO+H 3.360E+13 .000 385.00 +N2O+O<=>N2+O2 1.400E+12 .000 10810.00 +N2O+O<=>2NO 2.900E+13 .000 23150.00 +N2O+H<=>N2+OH 3.870E+14 .000 18880.00 +N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 +N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 + LOW / 6.370E+14 .000 56640.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ +HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 +NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NO2+O<=>NO+O2 3.900E+12 .000 -240.00 +NO2+H<=>NO+OH 1.320E+14 .000 360.00 +NH+O<=>NO+H 4.000E+13 .000 .00 +NH+H<=>N+H2 3.200E+13 .000 330.00 +NH+OH<=>HNO+H 2.000E+13 .000 .00 +NH+OH<=>N+H2O 2.000E+09 1.200 .00 +NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 +NH+O2<=>NO+OH 1.280E+06 1.500 100.00 +NH+N<=>N2+H 1.500E+13 .000 .00 +NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 +NH+NO<=>N2+OH 2.160E+13 -.230 .00 +NH+NO<=>N2O+H 3.650E+14 -.450 .00 +NH2+O<=>OH+NH 3.000E+12 .000 .00 +NH2+O<=>H+HNO 3.900E+13 .000 .00 +NH2+H<=>NH+H2 4.000E+13 .000 3650.00 +NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 +NNH<=>N2+H 3.300E+08 .000 .00 +NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NNH+O2<=>HO2+N2 5.000E+12 .000 .00 +NNH+O<=>OH+N2 2.500E+13 .000 .00 +NNH+O<=>NH+NO 7.000E+13 .000 .00 +NNH+H<=>H2+N2 5.000E+13 .000 .00 +NNH+OH<=>H2O+N2 2.000E+13 .000 .00 +NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 +H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HNO+O<=>NO+OH 2.500E+13 .000 .00 +HNO+H<=>H2+NO 9.000E+11 .720 660.00 +HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 +HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 +CN+O<=>CO+N 7.700E+13 .000 .00 +CN+OH<=>NCO+H 4.000E+13 .000 .00 +CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 +CN+O2<=>NCO+O 6.140E+12 .000 -440.00 +CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 +NCO+O<=>NO+CO 2.350E+13 .000 .00 +NCO+H<=>NH+CO 5.400E+13 .000 .00 +NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 +NCO+N<=>N2+CO 2.000E+13 .000 .00 +NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 +NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 +NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 +HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 +HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 +HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 +HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 +HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 +HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 +H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 + LOW / 1.400E+26 -3.400 1900.00/ +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 +C+N2<=>CN+N 6.300E+13 .000 46020.00 +CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 +CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 + LOW / 1.300E+25 -3.160 740.00/ + TROE/ .6670 235.00 2117.00 4536.00 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ +CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 +CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 +C+NO<=>CN+O 1.900E+13 .000 .00 +C+NO<=>CO+N 2.900E+13 .000 .00 +CH+NO<=>HCN+O 4.100E+13 .000 .00 +CH+NO<=>H+NCO 1.620E+13 .000 .00 +CH+NO<=>N+HCO 2.460E+13 .000 .00 +CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 +CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 +CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 +CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 +CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 +HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 +HCNN+O<=>HCN+NO 2.000E+12 .000 .00 +HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 +HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 +HCNN+H<=>CH2+N2 1.000E+14 .000 .00 +HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 +HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 +HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 +HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 +HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 +HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 +HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 +HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 +HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 +HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 +HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 +HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 +CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 +CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 +NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 +NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 +NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 +NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 +CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 +NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 +N+CO2<=>NO+CO 3.000E+12 .000 11300.00 +O+CH3=>H+H2+CO 3.370E+13 .000 .00 +O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 +O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 +CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 + LOW/ 4.820E+25 -2.80 590.0 / + TROE/ .578 122.0 2535.0 9365.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 +CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 +CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 +CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 +C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 +C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 +O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00 +O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00 +O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 +H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 +H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 +OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 +HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 +CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 +H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 + LOW/ 1.012E+42 -7.63 3854.0/ + TROE/ 0.465 201.0 1773.0 5333.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 +O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 +O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 +H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 +H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 +OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 +OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 +CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 + LOW/ 2.710E+74 -16.82 13065.0 / + TROE/ .1527 291.0 2742.0 7748.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 +H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 +OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 +C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 +CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 +CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 + LOW/ 3.00E+63 -14.6 18170./ + TROE/ .1894 277.0 8748.0 7891.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 +H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 + LOW/ 4.420E+61 -13.545 11357.0/ + TROE/ .315 369.0 3285.0 6667.0 / +H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ +H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 +OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 +HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 +HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 +CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 +END diff --git a/input/gri30_thermo.dat b/input/gri30_thermo.dat new file mode 100644 index 0000000..848a6cf --- /dev/null +++ b/input/gri30_thermo.dat @@ -0,0 +1,222 @@ +THERMO + 300.000 1000.000 5000.000 +! GRI-Mech Version 3.0 Thermodynamics released 7/30/99 +! NASA Polynomial format for CHEMKIN-II +! see README file for disclaimer +O L 1/90O 1 G 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 G 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 +H L 7/88H 1 G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 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1000.000 1 + 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 +-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 +-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4 +CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1 + 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 + 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 +-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 +END + + + + diff --git a/input/gri30_tran.dat b/input/gri30_tran.dat new file mode 100644 index 0000000..c79ad37 --- /dev/null +++ b/input/gri30_tran.dat @@ -0,0 +1,110 @@ +AR 0 136.500 3.330 0.000 0.000 0.000 +C 0 71.400 3.298 0.000 0.000 0.000 ! * +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2H 1 209.000 4.100 0.000 0.000 2.500 +C2H2 1 209.000 4.100 0.000 0.000 2.500 +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * +C2H4 2 280.800 3.971 0.000 0.000 1.500 +C2H5 2 252.300 4.302 0.000 0.000 1.500 +C2H6 2 252.300 4.302 0.000 0.000 1.500 +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H4 1 252.000 4.760 0.000 0.000 1.000 +C3H6 2 266.800 4.982 0.000 0.000 1.000 +C3H7 2 266.800 4.982 0.000 0.000 1.000 +C4H6 2 357.000 5.180 0.000 0.000 1.000 +I*C3H7 2 266.800 4.982 0.000 0.000 1.000 +N*C3H7 2 266.800 4.982 0.000 0.000 1.000 +C3H8 2 266.800 4.982 0.000 0.000 1.000 +C4H 1 357.000 5.180 0.000 0.000 1.000 +C4H2 1 357.000 5.180 0.000 0.000 1.000 +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C4H8 2 357.000 5.176 0.000 0.000 1.000 +C4H9 2 357.000 5.176 0.000 0.000 1.000 +I*C4H9 2 357.000 5.176 0.000 0.000 1.000 +C5H2 1 357.000 5.180 0.000 0.000 1.000 +C5H3 1 357.000 5.180 0.000 0.000 1.000 +C6H2 1 357.000 5.180 0.000 0.000 1.000 +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM +C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE +C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2(S) 1 144.000 3.800 0.000 0.000 0.000 +CH2* 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +CH2O 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM +CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +H 0 145.000 2.050 0.000 0.000 0.000 +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NNH 2 71.400 3.798 0.000 0.000 1.000 ! * +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +OH 1 80.000 2.750 0.000 0.000 0.000 diff --git a/input/h2o2.inp b/input/h2o2.inp new file mode 100644 index 0000000..ca5d37e --- /dev/null +++ b/input/h2o2.inp @@ -0,0 +1,91 @@ +! Hydrogen-Oxygen submechanism extracted from GRI-Mech 3.0. +ELEMENTS +O H AR +END +SPECIES +H2 H O O2 OH H2O HO2 H2O2 +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 +H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1 + 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2 + 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 +-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 +H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1 + 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 +-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 +-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 +HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 + 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 + 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 +-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 +H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1 + 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 +-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 +-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 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 +H2/ 2.40/ H2O/15.40/ AR/ .83/ +O+H+M<=>OH+M 5.000E+17 -1.000 .00 +H2/2.00/ H2O/6.00/ AR/ .70/ +O+H2<=>H+OH 3.870E+04 2.700 6260.00 +O+HO2<=>OH+O2 2.000E+13 .000 .00 +O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 +H+O2+M<=>HO2+M 2.800E+18 -.860 .00 +O2/ .00/ H2O/ .00/ AR/ .00/ +H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 +H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 +H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 +H+O2<=>O+OH 2.650E+16 -.6707 17041.00 +2H+M<=>H2+M 1.000E+18 -1.000 .00 +H2/ .00/ H2O/ .00/ AR/ .63/ +2H+H2<=>2H2 9.000E+16 -.600 .00 +2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 +H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 +H2/ .73/ H2O/3.65/ AR/ .38/ +H+HO2<=>O+H2O 3.970E+12 .000 671.00 +H+HO2<=>O2+H2 4.480E+13 .000 1068.00 +H+HO2<=>2OH 0.840E+14 .000 635.00 +H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 +H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 +OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 +2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 + LOW / 2.300E+18 -.900 -1700.00/ + TROE/ .7346 94.00 1756.00 5182.00 / +H2/2.00/ H2O/6.00/ AR/ .70/ +2OH<=>O+H2O 3.570E+04 2.400 -2110.00 +OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 + DUPLICATE +OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 + DUPLICATE +2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 + DUPLICATE +2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 + DUPLICATE +OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 + DUPLICATE +END diff --git a/input/nasathermo.dat b/input/nasathermo.dat new file mode 100644 index 0000000..eaf5e20 --- /dev/null +++ b/input/nasathermo.dat @@ -0,0 +1,4561 @@ +! +! This is the NASA thermodynamic database, which is available for download +! from http://www.galcit.caltech.edu/EDL/public/thermo.html. The original +! sources are +! +! S. Gordon and B.J. McBride, "Computer Program for Calculation of Complex +! Chemical Equilibrium Composition, Rocket Performance, Incident and +! Reflected Shocks and Chapman-Jouguet Detonations", NASA Report SP-273, 1971. +! +! B.J. McBride, S. Gordon, and M.A. Reno, "Coefficients for Calculating +! Thermodynamic and Transport Properties of Individual Species", NASA +! Report TM-4513, October 1993. +!----------------------------------------------------------------------------- +! +THERMO NO_TMID + 300.0 1000.0 5000.0 +Electron gas L10/92E 1. 0. 0. 0.G 200.000 6000.0005.48579903-04 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 0.00000000E+00 4 +AL J 6/83AL 1. 0. 0. 0.G 200.000 6000.000 26.98154 1 + 2.53385701E+00-4.65859492E-05 2.82798048E-08-8.54362013E-12 1.02207983E-15 2 + 3.89045662E+04 5.37984173E+00 3.11112433E+00-3.59382310E-03 8.14749313E-06 3 +-8.08808966E-09 2.93132463E-12 3.88283390E+04 2.84045724E+00 3.96535695E+04 4 +AL+ J 6/83AL 1.E -1. 0. 0.G 298.150 6000.000 26.98099 1 + 2.51215337E+00-2.61011300E-05 1.90360463E-08-5.68881493E-12 6.00529995E-16 2 + 1.09023995E+05 3.72538261E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 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4. 0.C 300.000 5000.000 136.14160 1 + 8.44419050E+00 1.18762150E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.75532420E+05-3.88201340E+01 8.44419050E+00 1.18762150E-02 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.75532420E+05-3.88201340E+01-1.72486926E+05 4 +Cr(cr) J 6/73CR 1. 0. 0. 0.C 200.000 311.500 51.99610 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 7.84826024E+00-1.16276020E-01 8.12369251E-04 3 +-2.30807086E-06 2.35328142E-09-8.98013946E+02-2.75733139E+01 0.00000000E+00 4 +Cr(cr) J 6/73CR 1. 0. 0. 0.C 311.500 2130.000 51.99610 1 + 4.59782637E+00-4.81791132E-03 5.84129754E-06-2.07036847E-09 2.82102268E-13 2 +-1.31489668E+03-2.24454748E+01 1.82863471E+00 4.19562267E-03-2.82735082E-06 3 +-9.15990578E-10 1.55203040E-12-7.05502663E+02-8.69806103E+00 0.00000000E+00 4 +Cr(L) J 6/73CR 1. 0. 0. 0.C 2130.000 6000.000 51.99610 1 + 4.73028477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 5.75359221E+02-2.45318309E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +CrN(s) J12/73CR 1.N 1. 0. 0.C 300.000 2500.000 66.00284 1 + 5.69445390E+00 5.30116900E-04 2.27058290E-07-8.14832540E-11 1.08037960E-14 2 +-1.58360020E+04-2.81317040E+01 9.71529040E+00-2.37753720E-02 5.25610150E-05 3 +-4.83907470E-08 1.62707570E-11-1.63234220E+04-4.57300500E+01-1.41071233E+04 4 +Cr2N(s) J12/73CR 2.N 1. 0. 0.C 300.000 2500.000 117.99894 1 + 8.09841850E+00 1.85336110E-03 1.42273060E-06-5.58963900E-10 6.93071100E-14 2 +-1.76848010E+04-3.91474720E+01 2.03033880E+00 3.40064410E-02-6.15249460E-05 3 + 5.31425480E-08-1.67695210E-11-1.67683130E+04-1.16006980E+01-1.50979548E+04 4 +Cr2O3(s) J12/73CR 2.O 3. 0. 0.C 300.000 2603.000 151.99040 1 + 1.40122350E+01 1.38239780E-03-2.37792260E-07 1.69950850E-10-3.77058570E-14 2 +-1.40982170E+05-7.11015690E+01 2.93327730E+01-1.02073850E-01 2.36011030E-04 3 +-2.25780190E-07 7.77992890E-11-1.42404060E+05-1.35742810E+02-1.36519668E+05 4 +Cr2O3(L) J12/73CR 2.O 3. 0. 0.C 2603.000 5000.000 151.99040 1 + 1.88711050E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.33694980E+05-9.99614700E+01 1.88711050E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.33694980E+05-9.99614700E+01 0.00000000E+00 4 +Cs(cr) CODA89CS 1. 0. 0. 0.C 100.000 301.590 132.90543 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 3.31157194E+00-9.67974793E-03 1.19926576E-04 3 +-5.20608084E-07 8.33415927E-10-9.80844435E+02-8.10866871E+00 0.00000000E+00 4 +Cs(L) CODA89CS 1. 0. 0. 0.C 301.590 2000.000 132.90543 1 + 5.11512955E+00-3.83970291E-03 2.01555257E-06 3.64202599E-10-5.43974501E-14 2 +-1.13841767E+03-1.70567624E+01 3.20358130E+00 6.53560206E-03-1.88609302E-05 3 + 1.88262490E-08-6.10371782E-12-8.61341855E+02-8.43100388E+00 0.00000000E+00 4 +CsCL(a) J 6/68CS 1.CL 1. 0. 0.C 300.000 743.000 168.35813 1 + 5.54534000E+00 2.38058340E-03 8.35703300E-07-9.95716400E-10 3.80548030E-13 2 +-5.50265350E+04-2.01642600E+01 5.54534000E+00 2.38058340E-03 8.35703300E-07 3 +-9.95716400E-10 3.80548030E-13-5.50265350E+04-2.01642600E+01-5.32617875E+04 4 +CsCL(b) J 6/68CS 1.CL 1. 0. 0.C 743.000 918.000 168.35813 1 + 8.16107370E+00-1.76235680E-03-2.25085160E-07 3.93073170E-09-2.34523410E-12 2 +-5.54804310E+04-3.39413960E+01 8.16107370E+00-1.76235680E-03-2.25085160E-07 3 + 3.93073170E-09-2.34523410E-12-5.54804310E+04-3.39413960E+01 0.00000000E+00 4 +CsCL(L) J 6/68CS 1.CL 1. 0. 0.C 918.000 5000.000 168.35813 1 + 9.30974520E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-5.50311610E+04-4.08101330E+01 9.30974520E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.50311610E+04-4.08101330E+01 0.00000000E+00 4 +CsF(s) J 6/68CS 1.F 1. 0. 0.C 300.000 976.000 151.90383 1 + 5.64899930E+00 1.87113980E-03 6.62423820E-07-6.30848710E-10 1.86923390E-13 2 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0.00000000E+00-5.18660681E+04-1.87438113E+01-5.01203318E+04 4 +CsOH(c) J 6/71CS 1.O 1.H 1. 0.C 493.000 588.000 149.91277 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 1.00644544E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.24488650E+04-4.41931478E+01-5.01203318E+04 4 +CsOH(L) J 6/71CS 1.O 1.H 1. 0.C 588.000 6000.000 149.91277 1 + 9.81284300E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-5.17524722E+04-4.16559605E+01 9.81284300E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.17524722E+04-4.16559605E+01-5.01203318E+04 4 +Cs2SO4(II) J 6/79CS 2.S 1.O 4. 0.C 300.000 940.000 361.87446 1 +-2.97893070E+00 1.26508840E-01-2.95532060E-04 3.32073080E-07-1.31049910E-10 2 +-1.76233520E+05 1.51857470E+01-2.97893070E+00 1.26508840E-01-2.95532060E-04 3 + 3.32073080E-07-1.31049910E-10-1.76233520E+05 1.51857470E+01-1.73515408E+05 4 +Cs2SO4(I) J 6/79CS 2.S 1.O 4. 0.C 940.000 1278.000 361.87446 1 +-2.72327220E-02 3.13540360E-02-1.13005310E-05 3.32831080E-09 0.00000000E+00 2 +-1.70211630E+05 2.48399880E+01 4.73498360E+00 1.86196000E-02 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.71541390E+05 1.37370460E-01 0.00000000E+00 4 +Cs2SO4(L) J 6/79CS 2.S 1.O 4. 0.C 1278.000 5000.000 361.87446 1 + 2.48591980E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.77761980E+05-1.16657440E+02 2.48591980E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.77761980E+05-1.16657440E+02 0.00000000E+00 4 +Cu(cr) CODA89CU 1. 0. 0. 0.C 200.000 1358.000 63.54600 1 + 3.42008910E+00-1.61201394E-03 3.05145917E-06-2.11162788E-09 6.99858397E-13 2 +-9.90295636E+02-1.51932294E+01 1.76672074E+00 7.34699432E-03-1.54712960E-05 3 + 1.50539591E-08-5.24861335E-12-7.43882087E+02-7.70454044E+00 0.00000000E+00 4 +Cu(L) CODA89CU 1. 0. 0. 0.C 1358.000 6000.000 63.54600 1 + 3.94491076E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 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0.00000000E+00-1.14043090E+05-5.58799150E+01 0.00000000E+00 4 +KOH(a) J12/70K 1.O 1.H 1. 0.C 300.000 516.000 56.10564 1 + 6.44009770E+00 1.13101680E-03 1.50732720E-05-1.49061190E-08 1.05563250E-11 2 +-5.31618980E+04-2.80988530E+01 6.44009770E+00 1.13101680E-03 1.50732720E-05 3 +-1.49061190E-08 1.05563250E-11-5.31618980E+04-2.80988530E+01-5.10828208E+04 4 +KOH(b) J12/70K 1.O 1.H 1. 0.C 516.000 679.000 56.10564 1 + 9.46071400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-5.32916480E+04-4.33693260E+01 9.46071400E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.32916480E+04-4.33693260E+01 0.00000000E+00 4 +KOH(L) J12/70K 1.O 1.H 1. 0.C 679.000 5000.000 56.10564 1 + 9.99564690E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-5.26207310E+04-4.53343920E+01 9.99564690E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.26207310E+04-4.53343920E+01 0.00000000E+00 4 +KO2(s) J 6/71K 1.O 2. 0. 0.C 300.000 1500.000 71.09710 1 +-1.04945450E+01 6.88589880E-02-8.14023070E-05 4.29476920E-08-8.49658320E-12 2 +-3.24899890E+04 5.96859130E+01 3.87754870E+00 3.01570310E-02-5.11822510E-05 3 + 4.16338720E-08-1.30729560E-11-3.63407270E+04-1.44190320E+01-3.42203377E+04 4 +K2CO3(s) J 3/66K 2.C 1.O 3. 0.C 300.000 1174.000 138.20580 1 + 2.28243410E+01-1.35809930E-02 8.74098900E-06 1.14944250E-08-6.75881490E-12 2 +-1.45778440E+05-1.10486650E+02 8.43986320E+00 1.88362560E-02-4.68274830E-07 3 +-1.05196100E-08 6.43184120E-12-1.41667440E+05-3.48944240E+01-1.38335773E+05 4 +K2CO3(L) J 3/66K 2.C 1.O 3. 0.C 1174.000 5000.000 138.20580 1 + 2.51614690E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.47401380E+05-1.31107300E+02 2.51614690E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.47401380E+05-1.31107300E+02 0.00000000E+00 4 +K2O(s) J 6/63K 2.O 1. 0. 0.C 298.150 2000.000 94.19600 1 + 7.18702640E+00 9.11492365E-03-4.18066880E-06 1.79898267E-09-2.83941251E-13 2 +-4.60009426E+04-3.17449802E+01 4.43039872E-01 6.20637705E-02-1.36231073E-04 3 + 1.36376972E-07-4.90163860E-11-4.56125862E+04-4.75903470E+00-4.36791825E+04 4 +K2O2(s) J 9/63K 2.O 2. 0. 0.C 298.150 2000.000 110.19540 1 + 1.04816299E+01 6.90861807E-03 4.86567038E-07-2.54902723E-10 4.08386186E-14 2 +-6.31814318E+04-4.84772902E+01 8.82674208E+00 1.32621264E-02-1.11439578E-05 3 + 1.09588563E-08-4.24101605E-12-6.27735254E+04-4.02514321E+01-5.96311749E+04 4 +K2S(1) J 3/78K 2.S 1. 0. 0.C 300.000 1050.000 110.26260 1 +-7.48493370E+01 9.36197960E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-9.72179390E+03 4.49673930E+02 3.13644310E+01-1.88106630E-01 5.60057270E-04 3 +-6.97035550E-07 3.12490940E-10-4.99974060E+04-1.28104550E+02-4.52887377E+04 4 +K2S(2) J 3/78K 2.S 1. 0. 0.C 1050.000 1100.000 110.26260 1 + 1.56428160E+02-1.26644440E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.31144190E+05-9.27942750E+02 1.56428160E+02-1.26644440E-01 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.31144190E+05-9.27942750E+02 0.00000000E+00 4 +K2S(3) J 3/78K 2.S 1. 0. 0.C 1100.000 1221.000 110.26260 1 + 1.71198670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-5.45249530E+04-9.16665110E+01 1.71198670E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-5.45249530E+04-9.16665110E+01 0.00000000E+00 4 +K2S(L) J 3/78K 2.S 1. 0. 0.C 1221.000 5000.000 110.26260 1 + 1.21429270E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.65203490E+04-5.47160430E+01 1.21429270E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.65203490E+04-5.47160430E+01 0.00000000E+00 4 +K2SO4(a) J 6/78K 2.S 1.O 4. 0.C 300.000 857.000 174.26020 1 + 1.70265260E+00 8.47097140E-02-1.76325730E-04 1.92828030E-07-7.64708900E-11 2 +-1.75980870E+05-7.56319510E+00 1.70265260E+00 8.47097140E-02-1.76325730E-04 3 + 1.92828030E-07-7.64708900E-11-1.75980870E+05-7.56319510E+00-1.72921009E+05 4 +K2SO4(b) J 6/78K 2.S 1.O 4. 0.C 857.000 1342.000 174.26020 1 +-2.90198660E+02 1.05696310E+00-1.34752990E-03 7.67665760E-07-1.63374400E-10 2 +-1.05542140E+05 1.45300940E+03 1.38071770E+01 9.67305900E-03 4.56585510E-08 3 + 0.00000000E+00 0.00000000E+00-1.75853260E+05-5.84412960E+01 0.00000000E+00 4 +K2SO4(L) J 6/78K 2.S 1.O 4. 0.C 1342.000 5000.000 174.26020 1 + 2.42304990E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.76955190E+05-1.17402220E+02 2.42304990E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.76955190E+05-1.17402220E+02 0.00000000E+00 4 +Li(cr) TPIS82LI 1. 0. 0. 0.C 200.000 453.690 6.94100 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 6.10909942E-01 1.41041217E-02-1.74958170E-05 3 +-3.33741023E-08 7.76629665E-11-6.25121208E+02-3.26449947E+00 0.00000000E+00 4 +Li(L) TPIS82LI 1. 0. 0. 0.C 453.690 3000.000 6.94100 1 + 3.89314223E+00-8.42787696E-04 4.45546328E-07-3.65337454E-11 3.89279220E-15 2 +-8.22019556E+02-1.78183077E+01 4.62266638E+00-4.06164205E-03 5.91666170E-06 3 +-4.24960085E-09 1.23517473E-12-9.58811267E+02-2.12778501E+01 0.00000000E+00 4 +LiALO2(s) J12/79LI 1.AL 1.O 2. 0.C 300.000 1973.000 65.92134 1 + 8.54408940E+00 6.48867910E-03-4.08639690E-06 1.54714660E-09-2.24950380E-13 2 +-1.45981500E+05-4.45906180E+01-5.28411560E+00 7.84525870E-02-1.45415780E-04 3 + 1.24629580E-07-4.01137050E-11-1.43818310E+05 1.85767330E+01-1.42964183E+05 4 +LiALO2(L) J12/79LI 1.AL 1.O 2. 0.C 1973.000 5000.000 65.92134 1 + 1.50966790E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.41658390E+05-8.09937670E+01 1.50966790E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.41658390E+05-8.09937670E+01 0.00000000E+00 4 +LiCL(s) J 6/62LI 1.CL 1. 0. 0.C 300.000 883.000 42.39370 1 + 4.10952450E+00 8.19810030E-03-1.15418740E-05 1.05853860E-08-3.64570220E-12 2 +-5.06082660E+04-1.82988940E+01 4.10952450E+00 8.19810030E-03-1.15418740E-05 3 + 1.05853860E-08-3.64570220E-12-5.06082660E+04-1.82988940E+01-4.91014060E+04 4 +LiCL(L) J 6/62LI 1.CL 1. 0. 0.C 883.000 2000.000 42.39370 1 + 8.21494770E+00 5.63913610E-04-1.73503310E-06 7.65950080E-10-1.23784770E-13 2 +-5.00073220E+04-3.88089610E+01 1.03830280E+01-4.71796990E-03-1.61383170E-06 3 + 8.08071740E-09-4.44594930E-12-5.05391200E+04-4.99219600E+01 0.00000000E+00 4 +LiF(s) J12/68LI 1.F 1. 0. 0.C 300.000 1121.300 25.93940 1 + 5.54057380E+00-1.34210800E-04 1.78256060E-06 8.89964440E-10-9.12966540E-13 2 +-7.59003650E+04-2.74472760E+01 1.76943250E+00 1.75052240E-02-2.80387510E-05 3 + 2.28933850E-08-6.96336580E-12-7.52992780E+04-9.94780570E+00-7.41994361E+04 4 +LiF(L) J12/68LI 1.F 1. 0. 0.C 1121.300 5000.000 25.93940 1 + 7.71954010E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.43043470E+04-3.88154870E+01 7.71954010E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.43043470E+04-3.88154870E+01 0.00000000E+00 4 +LiH(s) J 9/67LI 1.H 1. 0. 0.C 300.000 961.800 7.94894 1 + 3.86118120E-01 1.21279570E-02-8.69003360E-06 5.63115550E-09-1.26934830E-12 2 +-1.14869910E+04-3.06545750E+00 3.86118120E-01 1.21279570E-02-8.69003360E-06 3 + 5.63115550E-09-1.26934830E-12-1.14869910E+04-3.06545750E+00-1.08990681E+04 4 +LiH(L) J 9/67LI 1.H 1. 0. 0.C 961.800 5000.000 7.94894 1 + 7.49811910E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.15818260E+04-4.00472780E+01 7.49811910E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.15818260E+04-4.00472780E+01 0.00000000E+00 4 +LiOH(s) J 6/71LI 1.O 1.H 1. 0.C 300.000 744.300 23.94834 1 + 6.32277970E-01 2.53405380E-02-2.78979500E-05 8.69258930E-09 4.14998940E-12 2 +-5.94126800E+04-4.83826970E+00 6.32277970E-01 2.53405380E-02-2.78979500E-05 3 + 8.69258930E-09 4.14998940E-12-5.94126800E+04-4.83826970E+00-5.83252001E+04 4 +LiOH(L) J 6/71LI 1.O 1.H 1. 0.C 744.300 5000.000 23.94834 1 + 1.04742180E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-6.01856710E+04-5.38971400E+01 1.04742180E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-6.01856710E+04-5.38971400E+01 0.00000000E+00 4 +Li2O(s) J 3/64LI 2.O 1. 0. 0.C 300.000 1843.000 29.88140 1 + 4.27747760E+00 7.85216720E-03-5.22250900E-07-1.78644260E-09 5.39610350E-13 2 +-7.33962780E+04-2.17654970E+01-3.17272390E-01 3.61493560E-02-5.54559210E-05 3 + 4.17964370E-08-1.18040480E-11-7.31061960E+04-2.28883300E+00-7.20069902E+04 4 +Li2O(L) J 3/64LI 2.O 1. 0. 0.C 1843.000 5000.000 29.88140 1 + 1.20769310E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.13379210E+04-6.51749740E+01 1.20769310E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.13379210E+04-6.51749740E+01 0.00000000E+00 4 +Li2SO4(a) J12/78LI 2.S 1.O 4. 0.C 200.000 848.000 109.94560 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00-4.13873597E+00 1.06940568E-01-2.09346052E-04 3 + 2.12892822E-07-8.01625106E-11-1.74806776E+05 1.29835773E+01-1.72754257E+05 4 +Li2SO4(b) J12/78LI 2.S 1.O 4. 0.C 848.000 1132.000 109.94560 1 + 2.61026513E+01-8.29304728E-04 3.90810735E-07 0.00000000E+00 0.00000000E+00 2 +-1.80422445E+05-1.38008099E+02 2.57954812E+01-2.84625052E-04 1.53301129E-07 3 + 0.00000000E+00 0.00000000E+00-1.80308445E+05-1.36312168E+02-1.72754257E+05 4 +Li2SO4(L) J12/78LI 2.S 1.O 4. 0.C 1132.000 6000.000 109.94560 1 + 2.46579132E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.78097798E+05-1.27626158E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.72754257E+05 4 +Li3N(s) J 3/78LI 3.N 1. 0. 0.C 300.000 1300.000 34.82974 1 + 5.44225030E+00 1.34777370E-02-1.94223220E-06-2.49601090E-11 0.00000000E+00 2 +-2.20157760E+04-2.74572750E+01 2.92255580E+00 2.85987020E-02-3.53369470E-05 3 + 3.18619850E-08-1.10935010E-11-2.16780290E+04-1.63310570E+01-1.97900194E+04 4 +Mg(cr) SRD 93MG 1. 0. 0. 0.C 298.150 923.000 24.30500 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 1.47884944E+00 9.27430526E-03-1.95050788E-05 3 + 1.98215527E-08-7.04927374E-12-7.16649299E+02-6.57222695E+00 0.00000000E+00 4 +Mg(L) SRD 93MG 1. 0. 0. 0.C 923.000 6000.000 24.30500 1 + 4.12531827E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-6.58934341E+02-1.93786894E+01 4.12531827E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-6.58934341E+02-1.93786894E+01 0.00000000E+00 4 +MgAL2O4(s) J12/79MG 1.AL 2.O 4. 0.C 300.000 2408.000 142.26568 1 + 1.46976790E+01 9.33047970E-03-3.55225980E-06 1.15505300E-09-1.43345310E-13 2 +-2.81664110E+05-7.66686850E+01-6.39126250E+00 1.17188600E-01-2.13251780E-04 3 + 1.82774050E-07-5.88319910E-11-2.78271410E+05 2.01327010E+01-2.76518945E+05 4 +MgAL2O4(L) J12/79MG 1.AL 2.O 4. 0.C 2408.000 5000.000 142.26568 1 + 2.64191880E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.68835360E+05-1.41985810E+02 2.64191880E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.68835360E+05-1.41985810E+02 0.00000000E+00 4 +MgBr2(s) J 6/74MG 1.BR 2. 0. 0.C 300.000 984.000 184.11300 1 + 5.19664220E+00 2.06702530E-02-3.72539390E-05 3.19375640E-08-9.95070160E-12 2 +-6.52526160E+04-2.02889100E+01 5.19664220E+00 2.06702530E-02-3.72539390E-05 3 + 3.19375640E-08-9.95070160E-12-6.52526160E+04-2.02889100E+01-6.30552290E+04 4 +MgBr2(L) J 6/74MG 1.BR 2. 0. 0.C 984.000 5000.000 184.11300 1 + 1.25807370E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-6.39629820E+04-5.62554600E+01 1.25807370E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-6.39629820E+04-5.62554600E+01 0.00000000E+00 4 +MgCO3(s) J12/66MG 1.C 1.O 3. 0.C 300.000 1000.000 84.31420 1 + 1.34919240E+00 3.69341120E-02-4.44929520E-05 3.18159060E-08-9.75453000E-12 2 +-1.35416850E+05-9.06187320E+00 1.34919240E+00 3.69341120E-02-4.44929520E-05 3 + 3.18159060E-08-9.75453000E-12-1.35416850E+05-9.06187320E+00-1.33707806E+05 4 +MgCL2(s) J12/65MG 1.CL 2. 0. 0.C 300.000 987.000 95.21040 1 + 5.44912960E+00 1.67452240E-02-2.59569070E-05 1.91115730E-08-5.10590140E-12 2 +-7.93438940E+04-2.42610840E+01 5.44912960E+00 1.67452240E-02-2.59569070E-05 3 + 1.91115730E-08-5.10590140E-12-7.93438940E+04-2.42610840E+01-7.71689336E+04 4 +MgCL2(L) J12/65MG 1.CL 2. 0. 0.C 987.000 5000.000 95.21040 1 + 1.10710480E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.62946180E+04-4.89725880E+01 1.10710480E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.62946180E+04-4.89725880E+01 0.00000000E+00 4 +MgF2(s) J 6/75MG 1.F 2. 0. 0.C 300.000 1536.000 62.30181 1 +-2.10224270E+00 3.50242280E-02-3.97498930E-05 2.04618590E-08-3.95344100E-12 2 +-1.35393080E+05 1.10445550E+01 1.60361100E+00 3.17944860E-02-5.26857980E-05 3 + 4.15877060E-08-1.26194950E-11-1.36720340E+05-9.73231710E+00-1.35218306E+05 4 +MgF2(L) J 6/75MG 1.F 2. 0. 0.C 1536.000 5000.000 62.30181 1 + 1.14167670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.34084100E+05-5.74250690E+01 1.14167670E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.34084100E+05-5.74250690E+01 0.00000000E+00 4 +MgI2(s) J12/74MG 1.I 2. 0. 0.C 300.000 907.000 278.11394 1 + 6.70171590E+00 1.16970220E-02-1.68363080E-05 1.31438090E-08-4.00999570E-12 2 +-4.65277610E+04-2.54320430E+01 6.70171590E+00 1.16970220E-02-1.68363080E-05 3 + 1.31438090E-08-4.00999570E-12-4.65277610E+04-2.54320430E+01-4.41344148E+04 4 +MgI2(L) J12/74MG 1.I 2. 0. 0.C 907.000 5000.000 278.11394 1 + 1.20775070E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.55256600E+04-5.18835260E+01 1.20775070E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.55256600E+04-5.18835260E+01 0.00000000E+00 4 +MgO(s) J12/74MG 1.O 1. 0. 0.C 300.000 3105.000 40.30440 1 + 5.04486810E+00 1.68982010E-03-7.56176950E-07 2.02868930E-10-2.05912710E-14 2 +-7.40292850E+04-2.63288920E+01-4.54039530E-01 2.78732690E-02-4.90622470E-05 3 + 4.04741510E-08-1.26703440E-11-7.30579480E+04-6.35520200E-01-7.23138995E+04 4 +MgO(L) J12/74MG 1.O 1. 0. 0.C 3105.000 5000.000 40.30440 1 + 8.05167150E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-6.98794510E+04-4.43438250E+01 8.05167150E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-6.98794510E+04-4.43438250E+01 0.00000000E+00 4 +MgO2H2(s) J12/75MG 1.O 2.H 2. 0.C 300.000 1000.000 58.31968 1 +-4.16642480E+00 7.68449870E-02-1.37207670E-04 1.14268590E-07-3.59258370E-11 2 +-1.12384340E+05 1.35926370E+01-4.16642480E+00 7.68449870E-02-1.37207670E-04 3 + 1.14268590E-07-3.59258370E-11-1.12384340E+05 1.35926370E+01-1.11214407E+05 4 +MgS(s) J 9/77MG 1.S 1. 0. 0.C 300.000 3000.000 56.37100 1 + 5.35012290E+00 1.34336550E-03-6.29050000E-07 1.98198580E-10-2.25916480E-14 2 +-4.32385480E+04-2.48378310E+01 4.09728770E+00 6.92978580E-03-9.20292860E-06 3 + 5.63293350E-09-1.21703300E-12-4.30407590E+04-1.89960010E+01-4.15818955E+04 4 +MgSO4(s) L 7/76MG 1.S 1.O 4. 0.C 300.000 1400.000 120.36860 1 +-6.44769200E+01 2.63753170E-01-3.24918840E-04 1.82572340E-07-3.86907670E-11 2 +-1.40661070E+05 3.21883890E+02 2.15340590E+00 4.87565320E-02-7.36650300E-05 3 + 5.94277870E-08-1.84337080E-11-1.56809620E+05-1.30284440E+01-1.54542596E+05 4 +MgSO4(L) L 7/76MG 1.S 1.O 4. 0.C 1400.000 5000.000 120.36860 1 + 1.91227200E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.60928760E+05-1.01804650E+02 1.91227200E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.60928760E+05-1.01804650E+02 0.00000000E+00 4 +MgSiO3(I) J12/67MG 1.SI 1.O 3. 0.C 300.000 903.000 100.38870 1 + 1.33777790E+00 4.44532220E-02-6.59737530E-05 4.74142570E-08-1.23310980E-11 2 +-1.88172260E+05-1.01789360E+01 1.33777790E+00 4.44532220E-02-6.59737530E-05 3 + 4.74142570E-08-1.23310980E-11-1.88172260E+05-1.01789360E+01-1.86292592E+05 4 +MgSiO3(II) J12/67MG 1.SI 1.O 3. 0.C 903.000 1258.000 100.38870 1 + 1.44738860E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.91621720E+05-7.66594640E+01 1.44738860E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.91621720E+05-7.66594640E+01 0.00000000E+00 4 +MgSiO3(III) J12/67MG 1.SI 1.O 3. 0.C 1258.000 1850.000 100.38870 1 + 1.47255010E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.91741990E+05-7.82992980E+01 1.47255010E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.91741990E+05-7.82992980E+01 0.00000000E+00 4 +MgSiO3(L) J12/67MG 1.SI 1.O 3. 0.C 1850.000 5000.000 100.38870 1 + 1.76130310E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.88025790E+05-9.51257310E+01 1.76130310E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.88025790E+05-9.51257310E+01 0.00000000E+00 4 +MgTiO3(s) J 6/67MG 1.TI 1.O 3. 0.C 300.000 1953.000 120.18320 1 + 1.02882240E+01 1.03437300E-02-7.40121790E-06 2.79288240E-09-3.95324480E-13 2 +-1.92811680E+05-5.29580880E+01-1.57777430E-01 6.20183970E-02-1.04805960E-04 3 + 8.49409250E-08-2.63672950E-11-1.91077380E+05-4.66165350E+00-1.89138441E+05 4 +MgTiO3(L) J 6/67MG 1.TI 1.O 3. 0.C 1953.000 5000.000 120.18320 1 + 1.96259490E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.90918120E+05-1.06562040E+02 1.96259490E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.90918120E+05-1.06562040E+02 0.00000000E+00 4 +MgTi2O5(s) J 6/67MG 1.TI 2.O 5. 0.C 300.000 1963.000 200.06200 1 + 1.67766080E+01 1.22377910E-02-6.30131600E-06 2.40194880E-09-3.54129300E-13 2 +-3.07546550E+05-8.32933900E+01 1.27163110E+00 9.26637940E-02-1.63695020E-04 3 + 1.39033730E-07-4.45132320E-11-3.05116130E+05-1.24221020E+01-3.01810872E+05 4 +MgTi2O5(L) J 6/67MG 1.TI 2.O 5. 0.C 1963.000 5000.000 200.06200 1 + 3.14015190E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-3.04100010E+05-1.68586490E+02 3.14015190E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-3.04100010E+05-1.68586490E+02 0.00000000E+00 4 +Mg2SiO4(s) J12/67MG 2.SI 1.O 4. 0.C 300.000 2171.000 140.69310 1 + 1.57526790E+01 6.80046500E-03-1.62039510E-06 7.73681120E-12 6.33375730E-14 2 +-2.67299550E+05-8.14579920E+01 1.34289820E+00 6.68665880E-02-9.64456250E-05 3 + 6.64239600E-08-1.71839900E-11-2.64469010E+05-1.23991620E+01-2.61825552E+05 4 +Mg2SiO4(L) J12/67MG 2.SI 1.O 4. 0.C 2171.000 5000.000 140.69310 1 + 2.46582440E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.66925490E+05-1.34615100E+02 2.46582440E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.66925490E+05-1.34615100E+02 0.00000000E+00 4 +Mg2TiO4(s) J 6/67MG 2.TI 1.O 4. 0.C 300.000 2013.000 160.48760 1 + 1.47725770E+01 1.08241470E-02-4.99075600E-06 1.74079440E-09-2.53981950E-13 2 +-2.65390780E+05-7.39337100E+01-5.04411560E-02 8.80864240E-02-1.56837890E-04 3 + 1.34018470E-07-4.31237870E-11-2.63078650E+05-6.25375070E+00-2.60319690E+05 4 +Mg2TiO4(L) J 6/67MG 2.TI 1.O 4. 0.C 2013.000 5000.000 160.48760 1 + 2.74763290E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.61535590E+05-1.47458370E+02 2.74763290E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.61535590E+05-1.47458370E+02 0.00000000E+00 4 +Mo(cr) J 3/78MO 1. 0. 0. 0.C 200.000 2896.000 95.94000 1 + 5.38432823E+00-6.01622180E-03 6.01482526E-06-2.32962338E-09 3.52007808E-13 2 +-1.62657220E+03-2.62488891E+01 1.32884141E+00 9.82553689E-03-2.10929825E-05 3 + 2.09509528E-08-7.60703244E-12-6.84364789E+02-6.29286538E+00 0.00000000E+00 4 +Mo(L) J 3/78MO 1. 0. 0. 0.C 2896.000 6000.000 95.94000 1 + 4.52894999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 2.02140667E+03-2.28074752E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +NH4CL(a) BAR 73N 1.H 4.CL 1. 0.C 298.150 458.000 53.49120 1 + 4.67493830E+00 1.92734250E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.00827510E+04-2.09591330E+01 4.67493830E+00 1.92734250E-02 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.00827510E+04-2.09591330E+01-3.78322780E+04 4 +NH4CL(b) BAR 73N 1.H 4.CL 1. 0.C 458.000 793.200 53.49120 1 + 4.16668500E+00 1.34360490E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-3.87626930E+04-1.41344020E+01 4.16668500E+00 1.34360490E-02 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-3.87626930E+04-1.41344020E+01-3.78322780E+04 4 +Na(cr) CODA89NA 1. 0. 0. 0.C 200.000 371.010 22.98977 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 1.23954242E+00 2.00562189E-02-7.36418252E-05 3 + 1.02712149E-07 0.00000000E+00-8.13320916E+02-4.50651391E+00 0.00000000E+00 4 +Na(L) CODA89NA 1. 0. 0. 0.C 371.010 2300.000 22.98977 1 + 4.59858543E+00-2.42459406E-03 1.32453794E-06-4.12375317E-11 6.40167081E-15 2 +-9.98535534E+02-1.86257127E+01 4.32382419E+00-1.41145451E-03-1.31068846E-07 3 + 9.17457679E-10-2.35065070E-13-9.36522263E+02-1.72722638E+01 0.00000000E+00 4 +NaALO2(a) J 3/63NA 1.AL 1.O 2. 0.C 300.000 740.000 81.97011 1 +-8.05047800E-01 5.84349680E-02-1.18844150E-04 1.19700420E-07-4.62247930E-11 2 +-1.37816650E+05-5.33352820E-02-8.05047800E-01 5.84349680E-02-1.18844150E-04 3 + 1.19700420E-07-4.62247930E-11-1.37816650E+05-5.33352820E-02-1.36294676E+05 4 +NaALO2(b) J 3/63NA 1.AL 1.O 2. 0.C 740.000 3000.000 81.97011 1 + 1.19662150E+01-2.28172770E-03 3.77137410E-06-1.29326700E-09 1.41350220E-13 2 +-1.40048180E+05-6.00064550E+01 1.05423430E+01 8.84839070E-04 1.39067630E-06 3 +-5.13913930E-10 0.00000000E+00-1.39580600E+05-5.23713620E+01 0.00000000E+00 4 +NaBr(s) J 9/64NA 1.BR 1. 0. 0.C 300.000 1020.000 102.89377 1 + 6.62464480E+00 1.23829830E-04 4.09902760E-07 2.06836510E-10-1.80764850E-14 2 +-4.55603720E+04-2.76058000E+01 4.87664610E+00 6.83189280E-03-1.06411630E-05 3 + 9.16139280E-09-2.88162970E-12-4.51486440E+04-1.89825450E+01-4.34682858E+04 4 +NaBr(L) J 9/64NA 1.BR 1. 0. 0.C 1020.000 5000.000 102.89377 1 + 7.49811910E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.30497700E+04-3.01704510E+01 7.49811910E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.30497700E+04-3.01704510E+01 0.00000000E+00 4 +NaCN(s) J 3/66NA 1.C 1.N 1. 0.C 300.000 835.000 49.00751 1 + 7.99677320E+00 1.91545500E-03-5.34215910E-06 6.80916420E-09-3.14149110E-12 2 +-1.33402940E+04-3.17039330E+01 7.99677320E+00 1.91545500E-03-5.34215910E-06 3 + 6.80916420E-09-3.14149110E-12-1.33402940E+04-3.17039330E+01-1.09061445E+04 4 +NaCN(L) J 3/66NA 1.C 1.N 1. 0.C 835.000 5000.000 49.00751 1 + 9.56136000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.33864070E+04-4.02873090E+01 9.56136000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.33864070E+04-4.02873090E+01 0.00000000E+00 4 +NaCL(s) J 9/64NA 1.CL 1. 0. 0.C 300.000 1073.800 58.44247 1 + 2.21349270E+00 1.58599020E-03 5.04863830E-06 2.60205490E-09-3.64870960E-12 2 +-4.92632030E+04-2.60256600E+00 5.02407780E+00 5.19490660E-03-7.28337300E-06 3 + 6.06719790E-09-1.20134240E-12-5.11233350E+04-2.12272010E+01-4.94474351E+04 4 +NaCL(L) J 9/64NA 1.CL 1. 0. 0.C 1073.800 5000.000 58.44247 1 + 1.23584880E+01-6.30712010E-03 3.20047230E-06-6.77173620E-10 5.10156120E-14 2 +-5.14232650E+04-6.05855300E+01 1.23584880E+01-6.30712010E-03 3.20047230E-06 3 +-6.77173620E-10 5.10156120E-14-5.14232650E+04-6.05855300E+01 0.00000000E+00 4 +NaF(s) J12/68NA 1.F 1. 0. 0.C 300.000 1269.000 41.98817 1 + 7.83420260E+00-9.48391800E-04-5.48439860E-06 8.68430220E-09-2.92858600E-12 2 +-7.18104050E+04-3.88157100E+01 3.69775520E+00 1.05205720E-02-1.72356560E-05 3 + 1.41259110E-08-3.95145290E-12-7.06471830E+04-1.73936330E+01-6.92033173E+04 4 +NaF(L) J12/68NA 1.F 1. 0. 0.C 1269.000 3500.000 41.98817 1 + 1.09632610E+01-3.20684590E-03 1.16116620E-06-1.62992970E-10 5.24561410E-15 2 +-7.06739430E+04-5.63756950E+01 1.09632610E+01-3.20684590E-03 1.16116620E-06 3 +-1.62992970E-10 5.24561410E-15-7.06739430E+04-5.63756950E+01 0.00000000E+00 4 +NaI(s) J 9/63NA 1.I 1. 0. 0.C 300.000 933.000 149.89424 1 + 5.49959840E+00 3.56680530E-03-3.99656300E-06 3.18410730E-09-9.53087220E-13 2 +-3.63903560E+04-2.03992510E+01 5.49959840E+00 3.56680530E-03-3.99656300E-06 3 + 3.18410730E-09-9.53087220E-13-3.63903560E+04-2.03992510E+01-3.46215846E+04 4 +NaI(L) J 9/63NA 1.I 1. 0. 0.C 933.000 5000.000 149.89424 1 + 7.80005680E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-3.47595680E+04-3.08188810E+01 7.80005680E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-3.47595680E+04-3.08188810E+01 0.00000000E+00 4 +NaOH(a) J12/70NA 1.O 1.H 1. 0.C 300.000 596.000 39.99711 1 + 8.58794940E+00-3.54060130E-03-4.55333940E-05 1.84184830E-07-1.50189730E-10 2 +-5.35118510E+04-3.94075850E+01 8.58794940E+00-3.54060130E-03-4.55333940E-05 3 + 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2.04672610E-02-1.52390680E-05 4.52420390E-09 0.00000000E+00 2 +-9.25397310E+03 1.60189760E+01 1.59778550E+00 1.62791590E-02-2.39592640E-05 3 + 1.96652470E-08-5.99935920E-12-1.06051920E+04-4.99884140E+00 0.00000000E+00 4 +NiS(L) J12/76NI 1.S 1. 0. 0.C 1249.000 5000.000 90.75940 1 + 9.23426080E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.10536520E+04-4.57697360E+01 9.23426080E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.10536520E+04-4.57697360E+01 0.00000000E+00 4 +NiS2(s) J 3/77NI 1.S 2. 0. 0.C 300.000 1280.000 122.82540 1 + 5.27426400E+00 9.08709310E-03-5.82010990E-06 1.70500810E-09 0.00000000E+00 2 +-1.75287250E+04-2.33922190E+01 7.74493490E+00 2.53517140E-03-9.97675870E-08 3 + 1.07829500E-10-4.19129410E-14-1.82225390E+04-3.62243880E+01-1.58013948E+04 4 +NiS2(L) J 3/77NI 1.S 2. 0. 0.C 1280.000 5000.000 122.82540 1 + 1.09452410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.23449250E+04-4.97206240E+01 1.09452410E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.23449250E+04-4.97206240E+01 0.00000000E+00 4 +Ni3S2(I) J12/76NI 3.S 2. 0. 0.C 300.000 829.000 240.21220 1 + 6.92383000E+00 4.04466800E-02-7.30739570E-05 7.10070760E-08-2.62218590E-11 2 +-2.93621960E+04-3.27350520E+01 6.92383000E+00 4.04466800E-02-7.30739570E-05 3 + 7.10070760E-08-2.62218590E-11-2.93621960E+04-3.27350520E+01-2.60177884E+04 4 +Ni3S2(II) J12/76NI 3.S 2. 0. 0.C 829.000 1062.000 240.21220 1 + 2.26855850E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.93134790E+04-1.11689780E+02 2.26855850E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.93134790E+04-1.11689780E+02 0.00000000E+00 4 +Ni3S2(L) J12/76NI 3.S 2. 0. 0.C 1062.000 5000.000 240.21220 1 + 2.30680390E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.73444020E+04-1.12118110E+02 2.30680390E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.73444020E+04-1.12118110E+02 0.00000000E+00 4 +Ni3S4(s) J 3/77NI 3.S 4. 0. 0.C 300.000 1100.000 304.34420 1 + 1.46738180E+01 1.72757180E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.13600010E+04-6.63291620E+01 1.46711930E+01 1.72771640E-02-2.75692840E-09 3 + 1.02338580E-11-6.29839560E-15-4.13584790E+04-6.63129390E+01-3.62163568E+04 4 +P(cr) TPIS89P 1. 0. 0. 0.C 195.400 317.300 30.97376 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 8.02469681E-01 1.85779347E-02-8.34080748E-05 3 + 2.11104876E-07-2.09658894E-10-6.46362570E+02-2.91281027E+00 0.00000000E+00 4 +P(L) TPIS89P 1. 0. 0. 0.C 317.300 6000.000 30.97376 1 + 3.14149601E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-8.62148564E+02-1.27227472E+01 3.14149601E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-8.62148564E+02-1.27227472E+01 0.00000000E+00 4 +P4O10(s) J12/65P 4.O 10. 0. 0.C 300.000 1500.000 283.88905 1 +-4.33006250E+01 2.15673760E-01-1.76863440E-04 6.76428520E-08-9.91087100E-12 2 +-3.53461393E+05 2.26054720E+02 3.95560990E-01 1.13338170E-01-1.24099820E-04 3 + 9.77156010E-08-3.41078390E-11-3.66256443E+05-3.80906970E+00-3.62020394E+05 4 +Pb(cr) TPIS91PB 1. 0. 0. 0.C 200.000 600.650 207.20000 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 3.36014248E+00-4.31525514E-03 2.10404411E-05 3 +-3.35897357E-08 1.91850988E-11-9.38593007E+02-1.07408687E+01 0.00000000E+00 4 +Pb(L) TPIS91PB 1. 0. 0. 0.C 600.650 3600.000 207.20000 1 + 4.18191355E+00-9.84150979E-04 3.55339809E-07-1.75808349E-11-3.23884419E-15 2 +-7.56065769E+02-1.51099545E+01 3.40679935E+00 2.03221927E-03-4.17417470E-06 3 + 3.08397022E-09-8.16531438E-13-5.92027769E+02-1.13377955E+01 0.00000000E+00 4 +PbBr2(s) J12/73PB 1.BR 2. 0. 0.C 300.000 644.000 367.00800 1 + 1.05575540E+01-7.06173930E-03 1.01876020E-05 1.30528760E-08-1.63730940E-11 2 +-3.63048010E+04-3.91990320E+01 1.05575540E+01-7.06173930E-03 1.01876020E-05 3 + 1.30528760E-08-1.63730940E-11-3.63048010E+04-3.91990320E+01-3.33628636E+04 4 +PbBr2(L) J12/73PB 1.BR 2. 0. 0.C 644.000 5000.000 367.00800 1 + 1.34865490E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-3.65722010E+04-5.70490870E+01 1.34865490E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-3.65722010E+04-5.70490870E+01 0.00000000E+00 4 +PbCL2(s) J 6/73PB 1.CL 2. 0. 0.C 300.000 774.000 278.10540 1 + 8.28026900E+00 3.04143430E-03 1.56025800E-06-2.22846100E-09 1.11154400E-12 2 +-4.58412180E+04-3.17812420E+01 8.28026900E+00 3.04143430E-03 1.56025800E-06 3 +-2.22846100E-09 1.11154400E-12-4.58412180E+04-3.17812420E+01-4.32273685E+04 4 +PbCL2(L) J 6/73PB 1.CL 2. 0. 0.C 774.000 5000.000 278.10540 1 + 1.34110650E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.61670770E+04-5.99326540E+01 1.34110650E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.61670770E+04-5.99326540E+01 0.00000000E+00 4 +PbF2(a) J12/73PB 1.F 2. 0. 0.C 298.150 583.000 245.19681 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 2.46966471E+01-1.59658886E-01 5.67676318E-04 3 +-8.51030524E-07 4.66841985E-10-8.52413317E+04-9.81573714E+01-8.14204325E+04 4 +PbF2(b) J12/73PB 1.F 2. 0. 0.C 583.000 1103.000 245.19681 1 + 9.93284674E+02-1.87255943E+00 8.90699273E-04 0.00000000E+00 0.00000000E+00 2 +-4.26962008E+05-5.40678897E+03-9.63524957E+02 4.50587453E+00-7.58224107E-03 3 + 5.52315524E-06-1.47183923E-09 7.85231255E+04 4.49531736E+03-8.14204325E+04 4 +PbF2(L) J12/73PB 1.F 2. 0. 0.C 1103.000 6000.000 245.19681 1 + 1.31340648E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-8.47552152E+04-6.20713278E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.14204325E+04 4 +PbI2(s) J12/73PB 1.I 2. 0. 0.C 300.000 683.000 461.00894 1 + 8.44244310E+00 5.91957720E-03-1.38886860E-05 1.32213930E-08 1.61640680E-12 2 +-2.37790490E+04-2.83379000E+01 8.44244310E+00 5.91957720E-03-1.38886860E-05 3 + 1.32213930E-08 1.61640680E-12-2.37790490E+04-2.83379000E+01-2.10946481E+04 4 +PbI2(L) J12/73PB 1.I 2. 0. 0.C 683.000 5000.000 461.00894 1 + 1.30588050E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.34409320E+04-5.20448070E+01 1.30588050E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.34409320E+04-5.20448070E+01 0.00000000E+00 4 +PbO(rd) J12/71PB 1.O 1. 0. 0.C 300.000 762.000 223.19940 1 + 2.86460100E+00 1.07723720E-02-3.66130960E-06-1.22810870E-08 1.00664350E-11 2 +-2.76701740E+04-1.13045130E+01 2.86460100E+00 1.07723720E-02-3.66130960E-06 3 +-1.22810870E-08 1.00664350E-11-2.76701740E+04-1.13045130E+01-2.63891608E+04 4 +PbO(yw) J12/71PB 1.O 1. 0. 0.C 762.000 1159.000 223.19940 1 + 5.11246260E+00 2.03944890E-03-2.04282280E-07 0.00000000E+00 0.00000000E+00 2 +-2.78546610E+04-2.15059440E+01 4.20732530E+00 5.21764810E-03-3.86135870E-06 3 + 1.38401460E-09 0.00000000E+00-2.76656010E+04-1.70644760E+01 0.00000000E+00 4 +PbO(L) J12/71PB 1.O 1. 0. 0.C 1159.000 5000.000 223.19940 1 + 7.81766980E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-2.66565330E+04-3.57169340E+01 7.81766980E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-2.66565330E+04-3.57169340E+01 0.00000000E+00 4 +PbO2(s) J12/71PB 1.O 2. 0. 0.C 300.000 1200.000 239.19880 1 + 6.86954900E+00 4.68879400E-03-2.02063490E-06 0.00000000E+00 0.00000000E+00 2 +-3.53187500E+04-3.20013720E+01 2.34297850E+00 2.66129100E-02-4.12126330E-05 3 + 3.07232400E-08-8.92878750E-12-3.45852910E+04-1.10699310E+01-3.30114828E+04 4 +PbS(s) J 6/73PB 1.S 1. 0. 0.C 300.000 1386.500 239.26600 1 + 4.86954080E+00 2.55098480E-03-3.80428790E-07-5.48146380E-10 2.65738190E-13 2 +-1.32984520E+04-1.72996060E+01 5.51609700E+00 1.71966880E-03-1.26586040E-06 3 + 1.25056850E-09-4.62785080E-13-1.35381800E+04-2.09092670E+01-1.18260529E+04 4 +PbS(L) J 6/73PB 1.S 1. 0. 0.C 1386.500 5000.000 239.26600 1 + 8.05167150E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.35660600E+04-3.57577960E+01 8.05167150E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.35660600E+04-3.57577960E+01 0.00000000E+00 4 +Pb3O4(s) J12/71PB 3.O 4. 0. 0.C 300.000 5000.000 685.59760 1 + 1.99272030E+01 5.03362330E-03-8.34392170E-10 2.07608990E-13-1.77708800E-17 2 +-9.28767870E+04-9.02884070E+01 2.47093570E+00 8.98670090E-02-1.52313110E-04 3 + 1.19885000E-07-3.49496520E-11-9.00477260E+04-9.60622350E+00-8.64419716E+04 4 +S(cr1) TPIS89S 1. 0. 0. 0.C 200.000 368.300 32.06600 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 3.71369512E-01 1.53373501E-02-3.35441107E-05 3 + 2.89249500E-08 0.00000000E+00-5.53213850E+02-1.59624498E+00 0.00000000E+00 4 +S(cr2) TPIS89S 1. 0. 0. 0.C 368.300 388.360 32.06600 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 2.08033146E+00 2.44137554E-03 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-6.85306695E+02-8.60715487E+00 0.00000000E+00 4 +S(L) TPIS89S 1. 0. 0. 0.C 388.360 6000.000 32.06600 1 + 3.50078410E+00 3.81662100E-04-1.55569962E-07 2.72783689E-11-1.72812554E-15 2 +-5.90873035E+02-1.52167270E+01-7.27405684E+01 4.81222534E-01-1.07842233E-03 3 + 1.03257728E-06-3.58884490E-10 8.29134856E+03 3.15269743E+02 0.00000000E+00 4 +SCL2(L) J 6/78S 1.CL 2. 0. 0.C 300.000 5000.000 102.97140 1 + 1.09452410E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-9.25175430E+03-4.02697950E+01 1.09452410E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-9.25175430E+03-4.02697950E+01-5.98843070E+03 4 +S2CL2(L) J 6/78S 2.CL 2. 0. 0.C 300.000 5000.000 135.03740 1 + 1.49489350E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.14519150E+04-5.82502250E+01 1.49489350E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.14519150E+04-5.82502250E+01-6.99489003E+03 4 +Si(cr) TPIS91SI 1. 0. 0. 0.C 200.000 1690.000 28.08550 1 + 1.75547382E+00 3.17285497E-03-2.78236402E-06 1.26458065E-09-2.17128464E-13 2 +-6.28657363E+02-8.55341177E+00-1.29176912E-01 1.47203139E-02-2.76510160E-05 3 + 2.41878251E-08-7.93452912E-12-4.15516417E+02-3.59570008E-01 0.00000000E+00 4 +Si(L) TPIS91SI 1. 0. 0. 0.C 1690.000 6000.000 28.08550 1 + 3.27138941E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 4.88286795E+03-1.32665477E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +SiC(b) J 3/67SI 1.C 1. 0. 0.C 300.000 4000.000 40.09650 1 + 3.79748090E+00 3.18728860E-03-1.45023340E-06 3.15497440E-10-2.61589910E-14 2 +-1.02919370E+04-2.10677910E+01-2.47159070E+00 3.06937830E-02-4.92630850E-05 3 + 3.86263890E-08-1.17616210E-11-9.06912600E+03 8.80092140E+00-8.80624423E+03 4 +SiO2(Lqz) J 6/67SI 1.O 2. 0. 0.C 200.000 847.000 60.08430 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00-7.58511380E-01 3.05773989E-02-4.00861855E-05 3 + 2.16194849E-08-6.17249042E-13-1.10371483E+05 1.78384529E+00-1.09550292E+05 4 +SiO2(hqz) J 6/67SI 1.O 2. 0. 0.C 847.000 1696.000 60.08430 1 + 7.23537106E+00 7.61842227E-04 4.89502294E-07-2.35754591E-10 4.20839131E-14 2 +-1.11823834E+05-3.69642796E+01 7.11787621E+00 1.13819527E-03 3.69734234E-08 3 + 0.00000000E+00 0.00000000E+00-1.11794194E+05-3.63708064E+01-1.09550292E+05 4 +SiO2(L) J 6/67SI 1.O 2. 0. 0.C 1696.000 6000.000 60.08430 1 + 1.03160657E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.14600563E+05-5.76266603E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.09550292E+05 4 +Si2N2O(s) L 1/84SI 2.N 2.O 1. 0.C 298.150 2500.000 100.18388 1 + 1.18490230E+01 2.42446810E-03 3.65292350E-07-4.25788290E-10 8.62759300E-14 2 +-1.18214940E+05-6.42500920E+01-4.12268540E+00 5.41728140E-02-4.23929300E-05 3 +-1.07245950E-08 1.73668580E-11-1.14746000E+05 1.48221580E+01-1.13982840E+05 4 +Si3N4(a) J 3/67SI 3.N 4. 0. 0.C 300.000 3000.000 140.28346 1 + 2.79817450E+00 2.79750180E-02-1.50205780E-05 3.58722880E-09-3.17769690E-13 2 +-9.10172410E+04-8.92688190E+00 7.16356800E+00 1.90071110E-02-1.14693330E-05 3 + 7.06659150E-09-2.74586400E-12-9.24666510E+04-3.24424310E+01-8.95746895E+04 4 +Sr(a) SRD 93SR 1. 0. 0. 0.C 298.150 820.000 87.62000 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 2.61121855E+00 3.06923896E-03-4.43980854E-06 3 + 4.03524789E-09-1.48087835E-12-8.83002675E+02-9.01331093E+00 0.00000000E+00 4 +Sr(b) SRD 93SR 1. 0. 0. 0.C 820.000 1041.000 87.62000 1 + 3.19032631E+00 4.83732655E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-8.56080629E+02-1.15723466E+01 3.19032631E+00 4.83732655E-04 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-8.56080629E+02-1.15723466E+01 0.00000000E+00 4 +Sr(L) SRD 93SR 1. 0. 0. 0.C 1041.000 6000.000 87.62000 1 + 4.45005178E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-9.43175540E+02-1.88969962E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +SrCL2(a) J12/72SR 1.CL 2. 0. 0.C 300.000 1000.000 158.52540 1 + 6.93696350E+00 1.07876000E-02-1.39079400E-05 5.89822760E-09 3.01333260E-12 2 +-1.02127190E+05-2.83708820E+01 6.93696350E+00 1.07876000E-02-1.39079400E-05 3 + 5.89822760E-09 3.01333260E-12-1.02127190E+05-2.83708820E+01-9.96892591E+04 4 +SrCL2(b) J12/72SR 1.CL 2. 0. 0.C 1000.000 1147.000 158.52540 1 + 1.47949470E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.06427500E+05-7.53762280E+01 1.47949470E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.06427500E+05-7.53762280E+01 0.00000000E+00 4 +SrCL2(L) J12/72SR 1.CL 2. 0. 0.C 1147.000 5000.000 158.52540 1 + 1.25807370E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.01936770E+05-5.80763530E+01 1.25807370E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.01936770E+05-5.80763530E+01 0.00000000E+00 4 +SrF2(s) J12/72SR 1.F 2. 0. 0.C 300.000 1750.000 125.61681 1 + 8.87471680E+01-1.63765080E-01 6.51968990E-05 4.35483950E-08-2.36734740E-11 2 +-1.74561220E+05-4.69345230E+02 5.29162130E+00 1.55376550E-02-1.92119080E-05 3 + 7.49652320E-09 9.40005730E-13-1.48530500E+05-2.40891530E+01-1.46416681E+05 4 +SrF2(L) J12/72SR 1.F 2. 0. 0.C 1750.000 5000.000 125.61681 1 + 1.19129510E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.46428080E+05-5.80228420E+01 1.19129510E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.46428080E+05-5.80228420E+01 0.00000000E+00 4 +SrO(s) J12/72SR 1.O 1. 0. 0.C 300.000 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+-1.40340630E+05-9.45809200E+01 1.88711050E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.40340630E+05-9.45809200E+01 0.00000000E+00 4 +V2O4(I) J 6/73V 2.O 4. 0. 0.C 300.000 340.000 165.88060 1 + 6.89145420E+00 9.91420220E-03 5.78371010E-05 4.30539190E-08-2.84826940E-10 2 +-1.74608640E+05-3.21573580E+01 6.89145420E+00 9.91420220E-03 5.78371010E-05 3 + 4.30539190E-08-2.84826940E-10-1.74608640E+05-3.21573580E+01-1.71651493E+05 4 +V2O4(II) J 6/73V 2.O 4. 0. 0.C 340.000 1818.000 165.88060 1 + 1.66102560E+01 2.33294190E-03 9.89047860E-07-7.50324960E-10 1.61354610E-13 2 +-1.76073890E+05-8.08319970E+01 4.90036240E+00 5.00269520E-02-7.13163320E-05 3 + 4.65155670E-08-1.07832680E-11-1.73736760E+05-2.45033750E+01 0.00000000E+00 4 +V2O4(L) J 6/73V 2.O 4. 0. 0.C 1818.000 5000.000 165.88060 1 + 2.56647030E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.74630090E+05-1.36559400E+02 2.56647030E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.74630090E+05-1.36559400E+02 0.00000000E+00 4 +V2O5(s) J 6/73V 2.O 5. 0. 0.C 300.000 943.000 181.88000 1 +-1.16403600E+00 9.35358840E-02-1.56750970E-04 1.22235240E-07-3.57388450E-11 2 +-1.89145310E+05 4.07227530E-01-1.16403600E+00 9.35358840E-02-1.56750970E-04 3 + 1.22235240E-07-3.57388450E-11-1.89145310E+05 4.07227530E-01-1.86495188E+05 4 +V2O5(L) J 6/73V 2.O 5. 0. 0.C 943.000 5000.000 181.88000 1 + 2.29472640E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.87514470E+05-1.10892770E+02 2.29472640E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.87514470E+05-1.10892770E+02 0.00000000E+00 4 +Zn(cr) CODA89ZN 1. 0. 0. 0.C 200.000 692.730 65.39000 1 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 + 0.00000000E+00 0.00000000E+00 1.85068929E+00 9.17791410E-03-2.61047009E-05 3 + 3.38568767E-08-1.39430709E-11-7.89403133E+02-7.38526333E+00 0.00000000E+00 4 +Zn(L) CODA89ZN 1. 0. 0. 0.C 692.730 6000.000 65.39000 1 + 3.77653043E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-4.31695298E+02-1.56708437E+01 3.77653043E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-4.31695298E+02-1.56708437E+01 0.00000000E+00 4 +ZnSO4(a) J 3/79ZN 1.S 1.O 4. 0.C 300.000 540.000 161.45360 1 + 5.16573640E+00 2.39773940E-02-3.07007440E-06-4.84501640E-09 0.00000000E+00 2 +-1.20453590E+05-2.31053690E+01 5.16573640E+00 2.39773940E-02-3.07007440E-06 3 +-4.84501640E-09 0.00000000E+00-1.20453590E+05-2.31053690E+01-1.17884403E+05 4 +ZnSO4(a) J 3/79ZN 1.S 1.O 4. 0.C 540.000 1013.000 161.45360 1 + 1.58952590E+01 1.18409420E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.22604330E+05-7.79153220E+01 1.55534950E+01 2.77373190E-03-3.80347210E-06 3 + 4.08455430E-09-1.52895620E-12-1.22504900E+05-7.62216840E+01 0.00000000E+00 4 +ZnSO4(b) J 3/79ZN 1.S 1.O 4. 0.C 1013.000 5000.000 161.45360 1 + 1.74618250E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.21138060E+05-8.51432530E+01 1.74618250E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.21138060E+05-8.51432530E+01 0.00000000E+00 4 +Zr(a) J 6/79ZR 1. 0. 0. 0.C 200.000 1135.000 91.22400 1 + 2.28119546E+00 1.46971684E-03-1.04657616E-08 0.00000000E+00 0.00000000E+00 2 +-6.61803147E+02-8.57377198E+00 2.18288840E+00 5.42886393E-03-1.21463952E-05 3 + 1.31132729E-08-4.83818355E-12-8.08441355E+02-8.94741836E+00 0.00000000E+00 4 +Zr(b) J 6/79ZR 1. 0. 0. 0.C 1135.000 2125.000 91.22400 1 + 4.06876245E+00-1.58489721E-03 1.02995129E-06-1.55767557E-10 2.30284611E-14 2 +-6.91172261E+02-1.78593403E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +Zr(L) J 6/79ZR 1. 0. 0. 0.C 2125.000 6000.000 91.22400 1 + 5.03216666E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.10084626E+03-2.54797587E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 +ZrN(s) J 6/61ZR 1.N 1. 0. 0.C 300.000 3225.000 105.23074 1 + 5.54078200E+00 6.18393530E-04 2.95421100E-07-1.17843110E-10 1.52414300E-14 2 +-4.57513240E+04-2.74206540E+01 2.85562900E+00 8.61669700E-03-5.34866380E-06 3 +-2.88042190E-09 3.10878490E-12-4.51120200E+04-1.39010690E+01-4.39291087E+04 4 +ZrN(L) J 6/61ZR 1.N 1. 0. 0.C 3225.000 5000.000 105.23074 1 + 7.04511640E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-3.81055270E+04-3.44362640E+01 7.04511640E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-3.81055270E+04-3.44362640E+01 0.00000000E+00 4 +ZrO2(a) J12/65ZR 1.O 2. 0. 0.C 300.000 1478.000 123.22280 1 +-2.21443950E+01 9.96397630E-02-1.20066880E-04 6.46867360E-08-1.30048810E-11 2 +-1.27327970E+05 1.11008910E+02-7.95371060E-01 4.39334580E-02-8.12144440E-05 3 + 6.95676480E-08-2.23809470E-11-1.33119670E+05 5.32210090E-01-1.31994717E+05 4 +ZrO2(b) J12/65ZR 1.O 2. 0. 0.C 1478.000 2950.000 123.22280 1 + 8.95736290E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.34143540E+05-4.52740170E+01 8.95736290E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.34143540E+05-4.52740170E+01 0.00000000E+00 4 +ZrO2(L) J12/65ZR 1.O 2. 0. 0.C 2950.000 5000.000 123.22280 1 + 1.05676750E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-1.28427450E+05-5.45922640E+01 1.05676750E+01 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-1.28427450E+05-5.45922640E+01 0.00000000E+00 4 +END diff --git a/input/silane.inp b/input/silane.inp new file mode 100644 index 0000000..0de1f2a --- /dev/null +++ b/input/silane.inp @@ -0,0 +1,110 @@ +! Source unknown. Data originially added by Dave Goodwin in an early +! version of Cantera. +ELEMENTS +SI H HE +END +SPECIES +H2 H HE SIH4 SI SIH SIH2 SIH3 +H3SISIH +SI2H6 H2SISIH2 +SI3H8 +SI2 SI3 +END +THERMO ALL + 300.000 1000.000 5000.000 +HE 120186HE 1 G 0300.00 5000.00 1000.00 1 + 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 +SIH 121986SI 1H 1 G 0300.00 2000.00 1000.00 1 + 0.03110430E+02 0.01094946E-01 0.02898629E-06-0.02745104E-08 0.07051799E-12 2 + 0.04516898E+06 0.04193487E+02 0.03836010E+02-0.02702657E-01 0.06849070E-04 3 +-0.05424184E-07 0.01472131E-10 0.04507593E+06 0.09350778E+01 4 +SIH2 42489SI 1H 2 G 0300.00 3000.00 1000.00 1 + 0.04142390E+02 0.02150191E-01-0.02190730E-05-0.02073725E-08 0.04741018E-12 2 + 0.03110484E+06 0.02930745E+01 0.03475092E+02 0.02139338E-01 0.07672306E-05 3 + 0.05217668E-08-0.09898824E-11 0.03147397E+06 0.04436585E+02 4 +SIH3 42489SI 1H 3 G 0300.00 3000.00 1000.00 1 + 0.05015906E+02 0.03732750E-01-0.03609053E-05-0.03729193E-08 0.08468490E-12 2 + 0.02190233E+06-0.04291368E+02 0.02946733E+02 0.06466764E-01 0.05991653E-05 3 +-0.02218413E-07 0.03052670E-11 0.02270173E+06 0.07347948E+02 4 +H3SISIH 111191H 4SI 2 G 0300.00 4000.00 1500.00 1 + 0.01127202E+03 0.02538145E-01-0.02998472E-05-0.09465367E-09 0.01855053E-12 2 + 0.03297169E+06-0.03264598E+03 0.03698707E+02 0.01870180E+00-0.01430704E-03 3 + 0.06005836E-07-0.01116293E-10 0.03590825E+06 0.08825191E+02 4 +H2SISIH2 42489SI 2H 4 G 0300.00 3000.00 1000.00 1 + 0.08986817E+02 0.05405047E-01-0.05214022E-05-0.05313742E-08 0.01188727E-11 2 + 0.02832748E+06-0.02004478E+03 0.05133186E+02 0.01252855E+00-0.04620421E-05 3 +-0.06606075E-07 0.02864345E-10 0.02956915E+06 0.07605133E+01 4 +SIH4 90784SI 1H 4 0 0G 300.000 2000.000 1 + 0.79359380E+00 0.17671899E-01-0.11398009E-04 0.35992604E-08-0.45241571E-12 2 + 0.31982127E+04 0.15242257E+02 0.14516404E+01 0.13987363E-01-0.42345639E-05 3 +-0.23606142E-08 0.13712089E-11 0.31134105E+04 0.12321855E+02 4 +SI2H6 90784SI 2H 6 0 0G 300.000 2000.000 1 + 0.34074936E+01 0.27206479E-01-0.17713204E-04 0.56391177E-08 -.71378682E-12 2 + 0.75321842E+04 0.61321754E+01 0.67347983E+00 0.40931531E-01 -.44841255E-04 3 + 0.29952232E-07-0.89010854E-11 0.79327875E+04 0.18627403E+02 4 +SI2 90784SI 2 0 0 0G 300.000 2000.000 1 + 0.41446779E+01 0.65234677E-03-0.50108520E-06 0.18062843E-09 -.25161111E-13 2 + 0.69694707E+05 0.38627366E+01 0.29671976E+01 0.63119558E-02 -.10970790E-04 3 + 0.89278680E-08-0.27873689E-11 0.69870738E+05 0.92789503E+01 4 +SI3H8 90784SI 3H 8 0 0G 300.000 2000.000 1 + 0.60933341E+01 0.36580112E-01-0.23892361E-04 0.76271932E-08 -.96769384E-12 2 + 0.11297205E+05-0.27475654E+01 0.77196846E+00 0.63442740E-01 -.76726109E-04 3 + 0.54543715E-07-0.16611729E-10 0.12071263E+05 0.21532507E+02 4 +SI J 3/67SI 1 0 0 0G 300.000 5000.000 1 + 0.26506014E+01-0.35763852E-03 0.29592293E-06-0.72804829E-10 0.57963329E-14 2 + 0.53437054E+05 0.52204057E+01 0.31793537E+01-0.27646992E-02 0.44784038E-05 3 +-0.32833177E-08 0.91213631E-12 0.53339032E+05 0.27273204E+01 4 +SI3 J 3/67SI 3 0 0 0G 300.000 5000.000 1 + 0.74213360E+01-0.11709948E-03 0.89820775E-07 0.71935964E-11-0.25670837E-14 2 + 0.74146699E+05-0.10365274E+02 0.45979129E+01 0.10715274E-01-0.16100422E-04 3 + 0.10969207E-07-0.27832875E-11 0.74766324E+05 0.34421671E+01 4 +H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1 + 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 + 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 + 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 +H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1 + 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 +-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 + 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 +END +REACTIONS +SIH4 + H = SIH3 + H2 7.8e14 0.0 2260. ! Roth +SIH4 + M = SIH3 + H + M 3.91e15 0.0 89356. ! 94TAK/MOM tst calc +SIH3 + H = SIH2 + H2 7.8e14 0.0 2260. ! assume same as SIH4 +SI + SI + M = SI2 + M 2.47e16 0.0 1178.0 ! 90MAR/RAF +SIH4 + SIH2 = H3SISIH + H2 1.3E13 0.0 0.0 ! R8 +SIH + H2 = SIH2 + H 4.8E14 0.0 23.64 ! R11 +SIH + SIH4 = H3SISIH + H 1.6E14 0.0 0.0 ! R12 +SI + H2 = SIH + H 1.5E15 0.0 31.8 ! R13 +! +SIH4(+M)=SIH2+H2(+M) 0.3119E+10 1.669 54710. ! R1 + LOW / 0.5214E30 -3.545 57550./ + TROE / -0.4984 888.3 209.4 2760./ + SIH4/4./ SI2H6/4./ ! HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K + +H3SISIH(+M)=H2SISIH2(+M) 0.254E+14 -0.2239 5381.000 ! A6 + LOW / 0.1099E34 -5.765 9152. / + TROE / -0.4202 214.5 103. 136.3 / + SIH4/4./ SI2H6/4./ +! +! RRKM fits 3/18/93 by MEC +SI3H8(+M)=SIH4+H3SISIH(+M) 3.73E+12 0.992 50850.000 + LOW / 4.36E76 -17.26 59303. / + TROE / 0.4157 365.3 3102. 9.724 / + SIH4/4./ SI2H6/4./ +SI3H8(+M)=SIH2+SI2H6(+M) 6.97E+12 0.9691 52677.000 + LOW / 1.73E69 -15.07 60491. / + TROE / -3.47E-5 442.0 2412. 128.3 / + SIH4/4./ SI2H6/4./ +SI2H6(+M)=H2+H3SISIH(+M) 9.086E+9 1.834 54197.000 + LOW / 1.945E44 -7.772 59023. / + TROE / -0.1224 793.3 2400. 11.39 / + SIH4/4./ SI2H6/4./ + +SI2H6(+M)=SIH4+SIH2(+M) 1.81E+10 1.747 50203.000 ! A3 + LOW / 5.09E53 -10.37 56034. / + TROE / 4.375E-5 438.5 2726. 438.2 / + SIH4/4./ SI2H6/4./ +END