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GRI30-Prager for eReactingFoam-2.4.x

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Yeongdo Park 2018-11-06 17:11:36 +09:00
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! 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 E
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 HCO+ H3O+ E-
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO
CHO3-
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
CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3
HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00
HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00
H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00
H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00
H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00
H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00
H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00
HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00
HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00
C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00
H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00
C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00
C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00
HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00
H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00
CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652
O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00
O2- + H <=> HO2 + E- 7.23E14 0.00 0.00
O2- + OH <=> OH- + O2 6.02E13 0.00 0.00
O2- + H <=> OH- + O 1.08E15 0.00 0.00
OH- + O <=> HO2 + E- 1.20E14 0.00 0.00
OH- + H <=> H2O + E- 1.08E15 0.00 0.00
OH- + C <=> HCO + E- 3.00E14 0.00 0.00
OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00
OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00
CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00
CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00
CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00
OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16
O- + C <=> CO + E- 3.01E14 0.00 0.00
O- + H2 <=> OH- + H 1.99E13 0.00 0.00
O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00
O- + H2O <=> OH- + OH 8.43E14 0.00 0.00
O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00
O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00
O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00
O- + H <=> OH + E- 3.01E14 0.00 0.00
O- + H2 <=> H2O + E- 4.22E14 0.00 0.00
O- + CH <=> HCO + E- 3.01E14 0.00 0.00
O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00
O- + CO <=> CO2 + E- 3.91E14 0.00 0.00
O- + O <=> O2 + E- 8.43E13 0.00 0.00
O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00
O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00
O2- + O <=> O- + O2 1.99E14 0.00 0.00
O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00
O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00
O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00
O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00
O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00
O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00
O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00
O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3
O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00
O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52
E- + OH + M <=> OH- + M 1.09E17 0.00 0.00
H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/
OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00
OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00
E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00
E- + O + O <=> O- + O 3.02E17 0.00 0.00
O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00
END

6681
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266
GRI30-Prager/thermo30.dat Normal file
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@ -0,0 +1,266 @@
THERMO ALL
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
-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 G 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 G 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 G 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 G 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
C L11/88C 1 G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 G 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
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 G 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
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 G 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 G 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
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+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
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 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
E- SAND86E 1 G 200.000 6000.000 1000.000 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 4
HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1
2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2
9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3
2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4
H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2
7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3
2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4
C2H3O+ C 2H 3O 1E -1G 200.000 6000.000 1000.00 1
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
-0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01 4
CH5O+ C 1H 5O 1E -1G 0300.00 5000.00 1000.00 1
0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2
0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3
-0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02 4
O2- O 2E 1 G 298.15 6000.00 2008.71 1
0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15 2
-0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05 3
0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01 4
OH- L 3/93O 1H 1E 1 G 298.150 6000.00 1000. 1
2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15 2
-1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06 3
2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00 4
CO3- C 1O 3E 1 G 150.00 3500.00 339.08 1
0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2
-0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3
-0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4
CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 1
4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2
-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3
-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00 4
O- RUS 89O 1E 1 G 298.150 6000.00 1000. 1
2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2
1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3
-2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 4
CH3CO C 2H 3O 1 G 200.000 6000.00 1000.00 1
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 4
CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1
0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2
-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3
-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4
END

1430
GRI30-Prager/thermo30.foam Normal file
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121
GRI30-Prager/transport.dat Normal file
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@ -0,0 +1,121 @@
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
H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY
O2- 1 107.400 3.458 0.000 1.600 3.800 ! APPROX to O2
OH- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to OH
O- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O
C2H3O+ 2 224.700 4.162 0.000 0.000 1.000 ! APPROX to C2H2OH
CH5O+ 2 417 3.69 1.7 0 2 ! APPROX to CH4O
CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2
CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho

93
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BUGFIXES FOR GRI-Mech VERSION 3.0
===================================
Bug No. 5. (discovered by Marc Rumminger.) 8/4/99
=========
Bug: Element count lines in thermodynamics data have '0' as placeholders.
Effect: Chemkin III interpreter searches for the element '0' and gives
error message. Mechanism won't be processed. No error for Chemkin II.
Fix: Zeroes have been removed from thermo30.dat file.
BUGFIXES FOR GRI-Mech VERSION 1.1,1.2,2.1
===========================================
Bug No. 4. (Discovered by V.M. Zamansky.) 11/2/95
=========
Bug: Reactions 277 and 278 (NH3 + H = NH2 + H2 and NH3 + OH =
NH2 + H2O) have negative values for E in the first release of
GRI-Mech 2.1, which are incorrect. They should be positive.
Effect of the error:
Only reaction 277 has a significantly large value of E, and the
ammonia kinetics is peripheral to the chemistry the mechanism is
intended to model. Recalculation of all targets and validation
experiments has been done with GRI-Mech 2.11 (completed Nov. 21,
1995). No significant changes from the results obtained using
GRI-Mech 2.1 were found.
Fix:
Use the revised mechanism GRI-Mech 2.11, which replaced the
previous version on Nov. 3, 1995. This makes E(277) = +9915.
kcal/mole/K and E(278) = +955. kcal/mole/K.
----------------------------------------------------------------
Bug No. 3. (Discovered by David Underwood) 10/19/95
=========
Bug: Reactions 204 and 205 (NNH --> N2 + H and NNH + M --> N2 + H + M
are not accepted by Chemkin.
Cause:
Chemkin notices that "M" is included on both sides of 205 and thus
some versions of the code consider the two reactions to be the same.
See Bug No. 1.
Fix:
Each of these 2 reaction records must be followed by a single
line containing the word "DUPLICATE" in order for this pair
of reactions to be accepted.
----------------------------------------------------------------
Bug No. 2. (Discovered by V.M. Zamansky.) 1/95
=========
Bug:
Chemkin refuses to accept the thermo.all file, returning the
error message "NO TLO, TMID, THIGH GIVEN FOR THERMO.ALL", at
least on the "PC" version of Chemkin.
Cause:
The 3 comment lines at the head of the thermo data file are not
recognized as such by all versions of Chemkin, in particular
by the "PC" version.
Fix: Remove the first three lines.
----------------------------------------------------------------
Bug No. 1. (Discovered by V.M. Zamansky.) 1/95
=========
Bug: Reactions 166 and 167 (HCO + H20 --> H + CO + H2O and HCO + M --> H
+ CO + M) are not accepted by Chemkin.
Cause:
Chemkin notices that H2O is included in "M" and rejects
the duplication, at least in the "PC" version of Chemkin.
Fix:
Each of these 2 reaction records must be followed by a single
line containing the word "DUPLICATE" in order for this pair
of reactions to be accepted.

271
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The information in this document can also be accessed on the World Wide Web
at http://www.me.berkeley.edu/gri_mech/
or through the Gas Research Institute GRINet home page at
http://www.gri.org
point to the 'Basic Research' button, and then to 'GRI-Mech'
At this Web location you can also view results of validation tests, directly
load the GRI_Mech files, and check on any late-breaking news available.
Files in this directory:
README30.DAT This file.
GRIMECH30.DAT A reaction mechanism and rate coefficient file, in Chemkin
format, describing 276 reactions of 49 species. It includes
reactions of nitrogen-containing species relevant to the NOx
chemistry of natural gas combustion and reburning.
A corrected version of the mechanism was posted 11/4/95.
THERMO30.DAT A thermochemical data file to be used with GRIMECH21.DAT,
as sets of "NASA polynomial" coefficients.
TRANSPORT.DAT A file containing the parameters needed for calculating
transport coefficients to be used in the Sandia flame code.
BUGFIX.DAT A file containing information on bugs found in using GRI-Mech
in various computer codes.
The files in this directory are products of computational and experimental
research sponsored by the Gas Research Institute.
The research was carried out at Stanford University, The University of
California, Berkeley, The University of Texas at Austin, and SRI International.
GRI-Mech is an optimized (see below) detailed chemical reaction mechanism
capable of the best representation of natural gas flames, ignition, and NOx
formation and reburning in natural gas combustion that we are able to
provide as of the date at the head of this file.
In order to use the input files directly you need the Sandia National
Laboratory "Chemkin-II" programs. (See discussion below.) Ignition and flow
reactor profiles and well-stirred reactor outputs calculated with this mechanism
and thermochemical data should be independent of the program used to compute
them; noticeable small differences in flame profiles should be expected if you
use a flame code other than Premix, however, because the transport calculation,
the numerical method of solving the partial differential equations, and so on,
differ from program to program.
Before telling you more we are obliged to say:
******************* GRI DISCLAIMER ********************
LEGAL NOTICE These files, both the ones intended for use
as computer input as well as those comprising documentation,
were prepared by Stanford University, SRI International,
The University of California, Berkeley, and The University of
Texas at Austin as a result of research sponsored by the
Gas Research Institute (GRI).
Neither GRI, members of GRI, nor any person acting on behalf of
either:
a. Makes any warranty or representation, express or implied,
with respect to the accuracy, completeness, or usefulness
of the information contained in these files, or that the use
of any data, method, or process disclosed in these files
may not infringe privately owned rights; or
b. Assumes any liability with respect to the use of, or for
damages resulting from the use of, any information,
data, method or process disclosed in these files.
************************************************************
Now that you have read our disclaimer, here is what you can find in
this README file:
1. A description of the version 3.0 GRI-Mech release files.
2. A short summary of what we can tell you about its performance.
Much more detail is available on the Web page.
3. A request for feedback on your experience with it.
4. How to get in touch with us.
5. Some cautionary notes.
1. WHAT IS GRI-Mech 3.0?
What follows is a brief overview of the GRI-Mech 3.0 mechanism.
GRI-Mech 3.0 is a compilation of 325 elementary chemical reactions and
associated rate coefficient expressions and thermochemical parameters for
the 53 species involved in them.
It differs from the version 2.11 mechanism that it succeeds in that we
have updated the kinetics and targets, and have also expanded the chemistry.
New formaldehyde intermediate oxidation targets, prompt NO
targets and reburn targets are added. The kinetics now includes a
better description of the oxidation products of C2 intermediates, and
a shortened submechanism for propane oxidation as a minor natural gas
constituent representing the higher molecular weight components was
added.
If you have the Chemkin programs, all you need to do is substitute the
GRI-Mech 3.0 input files for whatever files you have working with Chemkin
before(including versions 1.2 or 2.11) and you will be ready to go.
2. VERSION 3.0 PERFORMANCE THAT WE KNOW ABOUT
We test the performance of GRI-Mech extensively. Details are shown on
the Web page http://www.me.berkeley.edu/gri_mech/. The lengthy list is
not repeated here.
The performance of version 3.0 is generally improved over version 2.11.
The major results of the new mechanism optimization are:
1. Deviations from target values are generally less than previously.
2. Similar values for the key rates CH3+H, CH3+OH, & CH3+O2 were found.
3. Adding CH2O targets required no changes to our new values for CH2O+M or H.
4. Only HCN thermodynamics is sensitive. JANAF value was changed.
5. An improved prompt NO target increases the CH + N2 rate constant.
6. New lower experimental flame speeds remain overpredicted.
A very limited subset of propane chemistry was added to version 3.0,
14 reactions and 2 species. The sole purpose of this addition and the
few propane shock tube ignition delay targets is to represent the
minority higher molecular weight components of natural gas. It is not
intended to model propane combustion.
The sparseness of nitrogen targets for NO formation and reburn, noted
in version 2.11, remains a problem - although several new targets have
been incorporated into version 3.0. An addendum optimization is being
prepared to add deNOx kinetics to the mechanism (version 3.1).
3. PLEASE TELL US WHAT YOU LEARN, AND ABOUT YOUR PROBLEMS
While the authors are continuing to expand their understanding of how
GRI-Mech works, it is only natural that others will see things that should be
done with quite different perspectives. We would very much like to hear
from you.
We want to hear about your experiences with GRI-Mech, both successes and
failures. It will help us more in our development work, and consequently all
users of our later releases, to hear about failures. We welcome suggestions of
any kind. Please be as specific as you can in telling us about your results
and your problems. We will be happy to include the results of your "validation
runs", with appropriate citation to you, in our printed materials.
We are especially interested in maintaining a list of users, so that we can
quickly communicate changes, problems, and updates.
Since our ftp daemon does not record actual usernames, we request that those
who are considering use of the mechanism send us their e-mail addresses.
Please address them to SMITH@MPLVAX.SRI.COM.
4. HOW TO CONTACT THE AUTHORS
We can be reached at any of the addresses given below.
Bob Serauskas at GRI is the Program Manager of this project. If you have an
official question, he is the person to contact. Bob's phone number is
312-399-8208, his mailing address is c/o Gas Research Institute, 8600 West Bryn
Mawr Avenue, Chicago, Illinois 60631-3562, his Internet address is
rserausk@gri.org, and his fax number is 312-399-8170.
For scientific questions please contact Greg Smith or one of the other authors
listed below:
University of California, Berkeley:
Michael Frenklach (myf@euler.berkeley.edu)
Nigel Moriarty (mgold@euler.berkeley.edu)
Stanford University:
Tom Bowman (bowman@navier.stanford.edu)
SRI International:
Greg Smith (smith@mplvax.sri.com)
University of Texas at Austin:
Bill Gardiner (bill@lioness.cm.utexas.edu)
To cite GRI-Mech, please refer to our World Wide Web location
5. SOME CAUTIONARY NOTES
First we want to warn you about several general aspects of GRI-Mech.
a. PLEASE DO NOT MAKE ANY SUBSTITUTIONS!
Or if you MUST so, be very careful. GRI-Mech has been optimized as a whole,
and should be used just as you receive it if you want to duplicate its ability
to model natural gas combustion and NO formation and removal.
You likely will not surpass the performance we obtained for natural gas
combustion and NO formation and removal by the independent adjustment of any
"sensitive" reaction rate parameters.
Any substitution of "better" rate coefficient expressions or removal of
species or reactions may lead to your getting significantly deteriorated
performance of the mechanism when tested against the whole spectrum of natural
gas combustion and NO data.
We recognize that GRI-Mech users are human and will adjust rate coefficients or
make major changes for specific purposes, such as doing sensitivity analyses.
When doing this please keep in mind that we do not claim that GRI-Mech is
suitable as a starting point for mechanism development by patchwork means.
We cannot predict what the consequences may be.
b. NUMBERS OF SPECIES AND REACTIONS.
The list of reactions and species in GRI-Mech 3.0 contains entries that are
"unimportant" for natural gas combustion and NO formation and removal
for the conditions investigated to date.
There are several reasons why we have them there. One is that there are special
purposes (like models of flame radiation or pollutant emissions) where
elementary reactions that are otherwise negligible become important, and we
want to have these reactions on hand for such occasions. A second reason is
that the combustion of some other fuels (methanol, acetylene, ...) can be
modeled using GRI-Mech as a subset, with the knowledge that the part of the
mechanism relevant to natural gas has been optimized in the manner described
in the documentation for GRI-Mech 3.0. [We have not looked into the performance
of the GRI-Mech for any fuels except methane, ethane, hydrogen and carbon
monoxide.]
There are techniques for reducing reaction and species lists that you may want
to use yourself on GRI-Mech 3.0; please see the relevant comments in the
documentation. Reduction methods have been applied to version 1.2.
c. Back reactions. We consider all reactions to be reversible, even though
it is clear on thermochemical grounds that negligible reverse flux will
occur in many reactions. If your modeling program requires explicit
inclusion of reverse reactions, GRI-Mech 3.0, as presented in this directory,
will require additional calculations to find out which of them are really
needed.
d. Computer time. The numerous species and reactions in GRI-Mech, some of which
really do not need to be included for modeling natural gas combustion and NO
formation and removal, increase the demand on computer resources for doing the
chemical part of the model by a large factor. We accept this in order to avoid
coping with the numerous problems that arise in streamlining such
computations. Computer time has not been a problem for us even when using
GRI-Mech on small workstations and fast PCs.