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chem.inp
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!DEVELOPMENT OF A REDUCED PRIMARY REFERENCE FUEL (PRF) MECHANISM FOR IC ENGINE COMBUSTION SIMULATIONS
!ENERGY & FUELS, 2013; 27:7843-53.
!AUTHORS: HU WANG, MINGFA YAO AND REITZ R.D.
!73 SPECIES AND 296 REACTIONS, BASED ON DETAILED CH3OH, CH4, AND H2-O2 MECHANISM FROM BOTH LLNL AND PRINCETON.
ELEMENTS
H C O N
END
SPECIES
N2
C7H16
O2 CO2 H2O CO H2
OH H2O2 HO2 H O CH3O
CH2O HCO CH2 CH3 CH4
C2H2 C2H3 C2H4 C2H5 HCCO
CH2CO CH3CO CH3CHO CH2CHO CH3O2 CH3OH
CH2OH CH3O2H C2H6 C3H3 C3H4
IC8H18
C3H5 C3H6 NC3H7
IC3H7 IC4H7 C4H8 IC4H8 PC4H9 IC4H9
TC4H9 C5H10 IC3H5CHO CH3COCH2 C3KET21
NC3H7CHO NC3H7CO IC3H7CHO TC3H6CHO TC3H6O2CHO
TC3H6O2HCO IC3H5CO IC3H7CO CH3COCH3 CH2CCH2OH CH3COCH2O2
IC4H7O IC4H6OH C7H15-2 C7H15O2-2 C7H14OOH2-4 C7H14OOH2-4O2
NC7KET24 AC8H17 AC8H17O2 AC8H16OOH-B IC8ETERAB AC8H16OOH-BO2
IC8KETAB
END
REACTIONS
C7H16 <=>H+C7H15-2 1.300E+88 -21.01 1.395E+05
REV/ 2.263E+83 -20.31 4.083E+04 /
C7H16 +H<=>C7H15-2+H2 2.600E+06 2.40 4.471E+03
REV/ 1.807E+01 3.38 9.318E+03 /
C7H16 +O<=>C7H15-2+OH 9.540E+04 2.71 2.106E+03
REV/ 3.481E-01 3.67 5.541E+03 /
C7H16 +OH<=>C7H15-2+H2O 1.900E+06 2.00 -5.960E+02
REV/ 3.624E+02 2.87 1.914E+04 /
C7H16 +HO2<=>C7H15-2+H2O2 4.0E+03 3.37 1.372E+04
REV/ 4.982E-01 3.66 2.562E+03 /
C7H16 +O2<=>C7H15-2+HO2 2.800E+13 0.00 5.015E+04
REV/ 1.000E+09 0.63 3.090E+02 /
C7H15-2<=>PC4H9+C3H6 3.15E+19 -1.79 3.136E+04 !9.764E18
REV/ 1.000E+11 0.00 8.200E+03 /
C7H15O2-2<=>C7H15-2+O2 1.357E+23 -2.36 3.767E+04
REV/ 2.340E+12 0.00 0.000E+00 /
C7H15O2-2<=>C7H14OOH2-4 2.50E+10 0.00 2.045E+04
C7H14OOH2-4O2<=>C7H14OOH2-4+O2 1.389E+23 -2.38 3.760E+04
REV/ 7.540E+12 0.00 0.000E+00 /
C7H14OOH2-4O2<=>NC7KET24+OH 1.250E+10 0.00 1.745E+04
NC7KET24<=>NC3H7CHO+CH3COCH2+OH 5.000E+16 0.00 3.900E+04
REV/ 0.000E+00 0.00 0.000E+00 /
C7H14OOH2-4<=>OH+CH3CHO+C5H10 1.548E+12 0.59 3.009E+04
REV/ 0.000E+00 0.00 0.000E+00 /
!*******************************************
IC8H18<=>TC4H9+IC4H9 7.828E+29 -3.925 8.415E+04
REV/ 3.590E+14 -0.750 0.000E+00 /
IC8H18+H<=>AC8H17+H2 7.341E+05 2.768 8.147E+03
REV/ 5.100E+01 3.404 1.048E+04 /
IC8H18+OH<=>AC8H17+H2O 0.750E+07 1.800 1.431E+03
IC8H18+HO2<=>AC8H17+H2O2 2.00E3 3.59 1.716E+4
IC8H18+O2<=>AC8H17+HO2 6.300E+13 0.000 5.076E+04
REV/ 2.296E+10 0.288 -1.592E+03 /
IC8H18+O<=>AC8H17+OH 8.550E+03 3.050 3.123E+03
REV/ 3.118E-01 3.666 4.048E+03 /
IC8H18<=>AC8H17+H 5.748E+17 -0.360 1.012E+05
REV/ 1.000E+14 0.000 0.000E+00 /
IC4H8+IC4H9<=>AC8H17 6.090E+02 2.48 8.520E+03
REV/ 1.0E+14 -0.14 2.678E+04 /
AC8H17O2<=>AC8H17+O2 3.465E+20 -1.653 3.572E+04
REV/ 4.520E+12 0.000 0.000E+00 /
AC8H17O2<=>AC8H16OOH-B 2.500E+10 0.000 2.045E+04
AC8H16OOH-B<=>IC8ETERAB+OH 3.000E+11 0.000 1.425E+04
REV/ 0.000E+00 0.000 0.000E+00 /
AC8H16OOH-BO2<=>AC8H16OOH-B+O2 1.361E+23 -2.357 3.728E+04
REV/ 7.540E+12 0.000 0.000E+00 /
AC8H16OOH-BO2<=>IC8KETAB+OH 2.500E+10 0.000 2.100E+04
IC8ETERAB+OH<=>IC4H8+IC3H7CO+H2O 1.250E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
IC8ETERAB+HO2<=>IC4H8+IC3H7CO+H2O2 2.500E+12 0.000 1.770E+04
REV/ 0.000E+00 0.000 0.000E+00 /
IC8KETAB<=>IC3H7CHO+TC3H6CHO+OH 1.000E+16 0.000 3.900E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!-------------------------------------------
IC8H18+C7H15-2=C7H16 +AC8H17 1.5E11 0.0 1.45E4
!===========================================
C5H10=C2H5+C3H5 9.173E20 -1.63 7.399E4
REV/4.0E12 0.0E0 -5.96E2/
C5H10+O=PC4H9+HCO 1.0E11 0.0 0.0E0
C5H10+OH=PC4H9+CH2O 1.0E12 0.0 0.0E0
PC4H9+O2=C4H8+HO2 1.6E24 -3.9 7.6E3
PC4H9=C2H5+C2H4 7.497E17 -1.41 2.958E4
REV/3.3E11 0.0E0 7.2E3/
PC4H9=C4H8+H 1.159E17 -1.17 3.816E4
REV/1.0E13 0.0E0 2.9E3/
C4H8+H=C2H4+C2H5 1.6E22 -2.39 1.118E4
C4H8+H=C3H6+CH3 3.2E22 -2.39 1.118E4
C4H8=C3H5+CH3 5.0E15 0.0 7.1E4
REV/5.0E12 0.0E0 0.0E0/
C4H8=C2H3+C2H5 1.0E19 -1.0 9.677E4
REV/9.0E12 0.0E0 0.0E0/
C4H8+OH=NC3H7+CH2O 1.0E12 0.0 0.0E0
REV/1.62E12 0.0E0 1.323E4/
C4H8+O=C3H6+CH2O 7.23E5 2.34 -1.05E3
REV/2.0E5 2.34E0 8.028E4/
NC3H7CHO+O2=NC3H7CO+HO2 2.0E13 0.5 4.22E4
REV/1.0E7 5.0E-1 4.0E3/
NC3H7CHO+OH=NC3H7CO+H2O 2.69E10 0.76 -3.4E2
REV/1.852E10 7.5E-1 3.122E4/
NC3H7CHO+HO2=NC3H7CO+H2O2 2.8E12 0.0 1.36E4
REV/1.0E12 0.0E0 1.0E4/
NC3H7CO=NC3H7+CO 5.325E15 -0.86 1.34E4
REV/1.5E11 0.0E0 4.8E3/
!------------------------------------------------
TC4H9=H+IC4H8 4.65E46 -9.83 5.508E4
REV/5.889E44 -9.42E0 1.698E4/
TC4H9+O2=IC4H8+HO2 7.0E24 -3.9 6.6E3
!--------------------------------------
IC4H9+O2=IC4H8+HO2 1.6E24 -3.9 7.6E3
IC4H9=C3H6+CH3 1.64E37 -7.4 3.867E4
REV/1.592E34 -7.11E0 1.803E4/
IC4H9=IC4H8+H 4.98E32 -6.23 4.007E4
REV/1.606E29 -5.24E0 6.265E3/
IC4H8+OH=IC4H7+H2O 5.2E6 2.0 -2.98E2
REV/4.563E8 1.39E0 3.247E4/
IC4H8+HO2=IC4H7+H2O2 1.928E4 2.6 1.391E4
REV/1.004E7 1.66E0 1.521E4/
IC4H8=IC4H7+H 3.07E55 -11.49 1.143E5
REV/3.3E52 -1.11E1 2.446E4/
IC4H8+O2=IC4H7+HO2 6.0E12 0.0 3.99E4
REV/2.209E12 -2.8E-1 3.0E1/
!----------------------------------------
TC3H6O2CHO=TC3H6CHO+O2 2.787E25 -4.07 2.845E4
REV/1.99E17 -2.1E0 0.0E0/
TC3H6CHO+HO2=IC3H7CHO+O2 3.675E12 0.0 1.31E3
REV/1.236E14 -2.4E-1 4.335E4/
TC3H6O2CHO=TC3H6O2HCO 1.0E11 0.0 2.575E4
REV/8.258E11 -5.2E-1 2.28E4/
TC3H6O2HCO=CH3COCH3+CO+OH 4.244E18 -1.43 4.8E3
TC3H6CHO=IC3H5CHO+H 2.879E16 -0.63 4.128E4
REV/1.3E13 0.0E0 1.2E3/
!--------------------------------------------
IC3H7CHO+OH=IC3H7CO+H2O 2.69E10 0.76 -3.4E2
REV/1.164E10 7.5E-1 3.12E4/
IC3H7CHO+OH=TC3H6CHO+H2O 1.684E12 0.0 -7.81E2
REV/1.194E13 -9.0E-2 2.981E4/
IC3H7CO=IC3H7+CO 1.426E13 -0.04 1.095E4
REV/1.5E11 0.0E0 4.81E3/
IC3H7CHO+HO2=IC3H7CO+H2O2 3.0E12 0.0 1.192E4
REV/7.707E12 -3.3E-1 1.199E4/
!-----------------------------------------
IC4H7+HO2=IC4H7O+OH 7.0E12 0.0 -1.0E3
REV/2.182E13 -1.7E-1 1.205E4/
CH3O2+IC4H7=CH3O+IC4H7O 7.0E12 0.0 -1.0E3
REV/2.131E15 -7.5E-1 1.681E4/
IC4H7+O2=C3H4+CH2O+OH 7.29E29 -5.71 2.145E4
IC4H7=C3H4+CH3 1.23E47 -9.74 7.426E4
REV/3.017E41 -8.7E0 2.662E4/
IC4H7+O2=IC3H5CHO+OH 2.47E13 -0.45 2.302E4
REV/1.62E14 -7.6E-1 7.339E4/
IC4H7+O2=CH3COCH2+CH2O 7.14E15 -1.21 2.105E4
REV/1.226E15 -1.2E0 9.019E4/
IC4H7O=IC4H6OH 1.391E11 0.0 1.56E4
REV/4.233E11 -1.6E-1 3.167E4/
IC4H7O+O2=IC3H5CHO+HO2 3.0E10 0.0 1.649E3
REV/6.312E10 -1.4E-1 3.898E4/
IC4H7O=IC3H5CHO+H 5.0E13 0.0 2.91E4
REV/3.071E11 5.3E-1 1.647E4/
IC4H6OH+HO2=CH2CCH2OH+CH2O+OH 1.446E13 0.0 0.0E0
CH2CCH2OH+O2=CH2OH+CO+CH2O 4.335E12 0.0 0.0E0
!---------------------------------------------
IC3H5CHO+OH=IC3H5CO+H2O 2.69E10 0.76 -3.4E2
REV/4.4E10 7.8E-1 3.608E4/
IC3H5CHO+HO2=IC3H5CO+H2O2 1.0E12 0.0 1.192E4
REV/9.709E12 -3.1E-1 1.688E4/
IC3H5CO=C3H5+CO 1.278E20 -1.89 3.446E4
REV/1.51E11 0.0E0 4.809E3/
!====================================
NC3H7+H=C2H5+CH3 3.7E24 -2.92 1.25E4
NC3H7+OH=C3H6+H2O 2.4E13 0.0 0.0E0
NC3H7+O2=C3H6+HO2 1.71E42 -9.211 1.979E4
NC3H7=CH3+C2H4 2.284E14 -0.55 2.84E4
REV/4.1E11 0.0E0 7.204E3/
NC3H7=H+C3H6 2.667E15 -0.64 3.682E4
REV/1.0E13 0.0E0 2.5E3/
!-------------------------------------------
IC3H7+O2=C3H6+HO2 3.9E48 -11.002 2.125E4
IC3H7=H+C3H6 8.569E18 -1.57 4.034E4
REV/1.3E13 0.0E0 1.56E3/
IC3H7+H=C2H5+CH3 2.0E13 0.0 0.0E0
REV/4.822E9 6.9E-1 1.209E4/
IC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0E0
REV/2.985E12 5.7E-1 8.382E4/
IC3H7+O=CH3COCH3+H 4.818E13 0.0 0.0E0
REV/1.293E16 -1.9E-1 7.938E4/
IC3H7+H=C3H6+H2 3.2E12 0.0 0.0E0
!--------------------------------------------
CH3COCH3=CH3CO+CH3 1.219E23 -1.99 8.395E4
REV/1.0E13 0.0E0 0.0E0/
CH3COCH3+OH=CH3COCH2+H2O 1.054E10 0.97 1.586E3
REV/6.931E9 9.7E-1 2.325E4/
CH3COCH3+O2=CH3COCH2+HO2 1.2E14 0.0 4.6E4
REV/2.0E12 0.0E0 2.0E3/
CH3COCH3+HO2=CH3COCH2+H2O2 1.7E13 0.0 2.046E4
REV/1.0E11 0.0E0 8.0E3/
CH3COCH2=CH2CO+CH3 1.0E14 0.0 3.1E4
REV/1.0E11 0.0E0 6.0E3/
CH3COCH2O2=CH3COCH2+O2 8.093E15 -1.11 2.745E4
REV/1.2E11 0.0E0 -1.1E3/
CH2O+CH3COCH2O2=HCO+C3KET21 1.288E11 0.0 9.0E3
REV/2.512E10 0.0E0 1.01E4/
HO2+CH3COCH2O2=C3KET21+O2 1.0E12 0.0 0.0E0
C3KET21=CH2O+CH3CO+OH 1.5E16 0.0 4.2E4
!****************C3H6***************FROM UCSD_C4 MECHANISM
C3H6+O<=>C2H5+HCO 3.500E+07 1.650 -972.75
C3H6+OH<=>C3H5+H2O 3.100E+06 2.000 -298.28
C3H6+O<=>CH2CO+CH3+H 1.200E+08 1.650 327.44
C3H6+H<=>C3H5+H2 1.700E+05 2.500 2492.83
C3H6+H<=>C2H4+CH3 1.600E+22 -2.390 11185.47
!****************C3H5************************
C3H5+H<=>C3H4+H2 1.800E+13 0.000 0.00
C3H5+O2<=>C3H4+HO2 4.990E+15 -1.400 22428.06
C3H5+CH3<=>C3H4+CH4 3.000E+12 -0.320 -130.98
C2H2+CH3(+M)<=>C3H5(+M) 6.000E+08 0.000 0.00
LOW / 2.000E+09 1.000 0.00 /
TROE/ 0.5 1E+30 0 /
C3H5+OH<=>C3H4+H2O 6.000E+12 0.000 0.00
C3H5+H(+M)<=>C3H6(+M) 2.000E+14 0.000 0.00
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
LOW / 1.330E+60 -12.000 5967.97 /
TROE/ 0.02 1097 1097 6860 /
C3H5+HO2<=>C3H6+O2 2.660E+12 0.000 0.00
C3H5+HO2<=>OH+C2H3+CH2O 3.000E+12 0.000 0.00
CH3+C2H3<=>C3H5+H 1.500E+24 -2.830 18618.55
!*****************C3H4***************************
C3H4+O<=>C2H4+CO 2.000E+07 1.800 1000.00
CH3+C2H2<=>C3H4+H 2.560E+09 1.100 13643.88
C3H4+O<=>HCCO+CH3 7.300E+12 0.000 2250.00
C3H4+OH<=>C3H3+H2O 5.300E+06 2.000 2000.00
C3H4+H(+M)<=>C3H5(+M) 4.000E+13 0.000 0.00
LOW / 3.000E+24 -2.000 0.00 /
TROE/ 0.8 1E+30 0 /
C3H4+O2<=>CH3+HCO+CO 4.000E+14 0.000 41826.00
!*********************C3H3************************
C3H3+H(+M)<=>C3H4(+M) 3.000E+13 0.000 0.00
LOW / 9.000E+15 1.000 0.00 /
TROE/ 0.5 1E+30 0 /
C3H3+HO2<=>C3H4+O2 2.500E+12 0.000 0.00
C3H3+O2<=>CH2CO+HCO 3.000E+10 0.000 2868.07
C3H3+HCO<=>C3H4+CO 2.500E+13 0.000 0.00
C3H3+HO2<=>OH+CO+C2H3 8.000E+11 0.000 0.00
!********************C2H6 FROM LLNL GASOLINE SURROGATE*************
2CH3(+M)=C2H6(+M) 9.214E16 -1.17 6.358E2
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/1.135E36 -5.246E0 1.705E3/
TROE/4.05E-1 1.12E3 6.96E1 1.0E10/
C2H5+H(+M)=C2H6(+M) 5.21E17 -0.99 1.58E3
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/1.99E41 -7.08E0 6.685E3/
TROE/8.42E-1 1.25E2 2.219E3 6.882E3/
C2H6+H=C2H5+H2 1.15E8 1.9 7.53E3
REV/1.062E4 2.582E0 9.76E3/
C2H6+O=C2H5+OH 3.55E6 2.4 5.83E3
REV/1.702E2 3.063E0 6.648E3/
C2H6+OH=C2H5+H2O 1.48E7 1.9 9.5E2
REV/1.45E4 2.476E0 1.807E4/
C2H6+O2=C2H5+HO2 6.03E13 0.0 5.187E4
REV/2.921E10 3.34E-1 -5.93E2/
C2H6+CH3=C2H5+CH4 1.51E-7 6.0 6.047E3
REV/1.273E-8 6.236E0 9.817E3/
C2H6+HO2=C2H5+H2O2 3.46E1 3.61 1.692E4
REV/1.849E0 3.597E0 3.151E3/
C2H6+CH3O2=C2H5+CH3O2H 1.94E1 3.64 1.71E4
REV/2.017E1 3.182E0 1.734E3/
C2H6+CH3O=C2H5+CH3OH 2.41E11 0.0 7.09E3
REV/4.779E8 4.69E-1 9.547E3/
!*****************C2H5****************
C2H4+H(+M)=C2H5(+M) 1.081E12 0.454 1.822E3
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/1.2E42 -7.62E0 6.97E3/
TROE/9.75E-1 2.1E2 9.84E2 4.374E3/
C2H5+C2H3=2C2H4 6.859E11 0.11 -4.3E3
REV/4.82E14 0.0E0 7.153E4/
CH3+C2H5=CH4+C2H4 1.18E4 2.45 -2.921E3
REV/2.39E6 2.4E0 6.669E4/
C2H5+H=2CH3 9.69E13 0.0 2.2E2
REV/2.029E9 1.028E0 1.051E4/
C2H5+H=C2H4+H2 2.0E12 0.0 0.0E0
REV/4.44E11 3.96E-1 6.807E4/
C2H5+O=CH3CHO+H 1.1E14 0.0 0.0E0
REV/1.033E17 -5.0E-1 7.742E4/
C2H5+O2=C2H4+HO2 7.561E14 -1.01 4.749E3
REV/8.802E14 -9.62E-1 1.813E4/
DUP
C2H5+O2=C2H4+HO2 4.0E-1 3.88 1.362E4
REV/4.656E-1 3.928E0 2.7E4/
DUP
C2H5+O2=CH3CHO+OH 8.265E2 2.41 5.285E3
REV/2.247E3 2.301E0 6.597E4/
!**************C2H4********************
C2H3+H(+M)=C2H4(+M) 1.36E14 0.173 6.6E2
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/1.4E30 -3.86E0 3.32E3/
TROE/7.82E-1 2.075E2 2.663E3 6.095E3/
C2H4(+M)=C2H2+H2(+M) 8.0E12 0.44 8.877E4
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/1.58E51 -9.3E0 9.78E4/
TROE/7.35E-1 1.8E2 1.035E3 5.417E3/
C2H4+H=C2H3+H2 5.07E7 1.93 1.295E4
REV/1.602E4 2.436E0 5.19E3/
C2H4+O=CH3+HCO 8.564E6 1.88 1.83E2
REV/3.297E2 2.602E0 2.614E4/
C2H4+O=CH2CHO+H 4.986E6 1.88 1.83E2
REV/1.541E9 1.201E0 1.878E4/
C2H4+OH=C2H3+H2O 1.8E6 2.0 2.5E3
REV/6.029E3 2.4E0 9.632E3/
C2H4+CH3=C2H3+CH4 6.62E0 3.7 9.5E3
REV/1.908E0 3.76E0 3.28E3/
C2H4+O2=C2H3+HO2 4.0E13 0.0 5.82E4
REV/2.0E10 1.58E-1 -4.249E3/
C2H4+CH3O=C2H3+CH3OH 1.2E11 0.0 6.75E3
!****************C2H3*********************
C2H2+H(+M)=C2H3(+M) 5.6E12 0.0 2.4E3
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/3.8E40 -7.27E0 7.22E3/
TROE/7.51E-1 9.85E1 1.302E3 4.167E3/
C2H3+O2=C2H2+HO2 2.12E-6 6.0 9.484E3
REV/1.087E-5 5.905E0 2.403E4/
C2H3+O2=CH2O+HCO 8.5E28 -5.312 6.5E3
REV/3.994E27 -4.883E0 9.345E4/
C2H3+O2=CH2CHO+O 5.5E14 -0.611 5.26E3
REV/3.0E18 -1.386E0 1.63E4/
CH3+C2H3=CH4+C2H2 3.92E11 0.0 0.0E0
REV/3.497E14 -1.93E-1 7.078E4/
C2H3+H=C2H2+H2 9.64E13 0.0 0.0E0
REV/9.427E13 2.53E-1 6.924E4/
C2H3+OH=C2H2+H2O 5.0E12 0.0 0.0E0
REV/5.184E13 1.47E-1 8.413E4/
!***************C2H2*******************
C2H2+O2=HCCO+OH 2.0E8 1.5 3.01E4
REV/2.039E6 1.541E0 3.227E4/
C2H2+O=CH2+CO 6.94E6 2.0 1.9E3
REV/4.05E1 3.198E0 4.836E4/
C2H2+O=HCCO+H 1.35E7 2.0 1.9E3
REV/4.755E7 1.65E0 2.08E4/
C2H2+OH=CH2CO+H 3.236E13 0.0 1.2E4
REV/3.061E17 -8.02E-1 3.579E4/
C2H2+OH=CH3+CO 4.83E-4 4.0 -2.0E3
REV/3.495E-6 4.638E0 5.212E4/
!****************CH3CHO**************
CH3CHO=CH3+HCO 7.687E20 -1.342 8.695E4
REV/1.75E13 0.0E0 0.0E0/
CH3CHO+H=CH3CO+H2 2.37E13 0.0 3.642E3
REV/1.639E10 6.33E-1 1.76E4/
CH3CHO+O=CH3CO+OH 5.94E12 0.0 1.868E3
REV/2.133E9 6.14E-1 1.441E4/
CH3CHO+OH=CH3CO+H2O 3.37E12 0.0 -6.19E2
REV/2.472E10 5.27E-1 2.823E4/
CH3CHO+O2=CH3CO+HO2 3.01E13 0.0 3.915E4
REV/1.092E11 2.85E-1 -1.588E3/
CH3CHO+CH3=CH3CO+CH4 7.08E-4 4.58 1.966E3
REV/4.468E-4 4.767E0 1.746E4/
CH3CHO+HO2=CH3CO+H2O2 3.01E12 0.0 1.192E4
REV/1.205E12 -6.2E-2 9.877E3/
CH3CHO+OH=CH2CHO+H2O 1.72E5 2.4 8.15E2
REV/1.332E5 2.511E0 2.495E4/
!***************CH2CHO********************
CH2CHO=CH2CO+H 4.071E15 -0.342 5.06E4
REV/5.0E13 0.0E0 1.23E4/
CH2CHO+O2=>CH2O+CO+OH 8.95E13 -0.6 1.012E4
!***************CH3CO********************
CH3CO(+M)=CH3+CO(+M) 3.0E12 0.0 1.672E4
LOW/1.2E15 0.0E0 1.2518E4/
CH3CO+H=CH2CO+H2 2.0E13 0.0 0.0E0
REV/1.037E13 2.01E-1 6.056E4/
CH3CO+O=CH2CO+OH 2.0E13 0.0 0.0E0
REV/5.381E12 1.82E-1 5.914E4/
CH3CO+CH3=CH2CO+CH4 5.0E13 0.0 0.0E0
REV/2.364E16 -2.45E-1 6.21E4/
!*****************CH2CO***************
CH2+CO(+M)=CH2CO(+M) 8.1E11 0.0 0.0E0
H2/2.0/
H2O/6.0/
CO/1.5/
CO2/2.0/
CH4/2.0/
C2H6/3.0/
LOW/2.69E33 -5.11E0 7.095E3/
TROE/5.907E-1 2.75E2 1.226E3 5.185E3/
CH2CO+H=CH3+CO 1.1E13 0.0 3.4E3
REV/2.4E12 0.0E0 4.02E4/
CH2CO+H=HCCO+H2 2.0E14 0.0 8.0E3
REV/1.434E11 4.7E-1 4.52E3/
CH2CO+O=CH2+CO2 1.75E12 0.0 1.35E3
REV/2.854E9 8.09E-1 4.944E4/
CH2CO+O=HCCO+OH 1.0E13 0.0 8.0E3
REV/3.723E9 4.52E-1 3.108E3/
CH2CO+OH=HCCO+H2O 1.0E13 0.0 2.0E3
REV/7.604E10 3.65E-1 1.341E4/
CH2CO+OH=CH2OH+CO 2.0E12 0.0 -1.01E3
REV/8.17E9 4.94E-1 2.453E4/
!*****************HCCO******************
HCCO+OH=>H2+2CO 1.0E14 0.0 0.0E0
HCCO+O=>H+2CO 8.0E13 0.0 0.0E0
HCCO+O2=>OH+2CO 4.2E10 0.0 8.5E2
!*********CH3OH FROM PRINCETON C1-H2 MECH****
OH+CH3(+M)=CH3OH(+M) 2.79E18 -1.43 1.33E3
H2/2.0/
H2O/6.0/
CH4/2.0/
CO/1.5/
CO2/2.0/
LOW/4.0E36 -5.92E0 3.14E3/
TROE/4.12E-1 1.95E2 5.9E3 6.394E3/
H+CH2OH(+M)=CH3OH(+M) 1.055E12 0.5 8.6E1
H2/2.0/
H2O/6.0/
CH4/2.0/
CO/1.5/
CO2/2.0/
LOW/4.36E31 -4.65E0 5.08E3/
TROE/6.0E-1 1.0E2 9.0E4 1.0E4/
H+CH3O(+M)=CH3OH(+M) 2.43E12 0.515 5.0E1
H2/2.0/
H2O/6.0/
CH4/2.0/
CO/1.5/
CO2/2.0/
LOW/4.66E41 -7.44E0 1.408E4/
TROE/7.0E-1 1.0E2 9.0E4 1.0E4/
CH3OH+H=CH2OH+H2 3.2E13 0.0 6.095E3
CH3OH+H=CH3O+H2 8.0E12 0.0 6.095E3
CH3OH+O=CH2OH+OH 3.88E5 2.5 3.08E3
CH3OH+OH=CH3O+H2O 1.0E6 2.1 4.967E2
CH3OH+OH=CH2OH+H2O 7.1E6 1.8 -5.96E2
CH3OH+O2=CH2OH+HO2 2.05E13 0.0 4.49E4
CH3OH+HCO=CH2OH+CH2O 9.635E3 2.9 1.311E4
CH3OH+HO2=CH2OH+H2O2 3.98E13 0.0 1.94E4
CH3OH+CH3=CH2OH+CH4 3.19E1 3.17 7.172E3
CH3O+CH3OH=CH3OH+CH2OH 3.0E11 0.0 4.06E3
!-----------------------------------------
CH2OH+M=CH2O+H+M 1.0E14 0.0 2.51E4
CH2OH+H=CH2O+H2 6.0E12 0.0 0.0E0
CH2OH+H=CH3+OH 9.635E13 0.0 0.0E0
CH2OH+O=CH2O+OH 4.2E13 0.0 0.0E0
CH2OH+OH=CH2O+H2O 2.4E13 0.0 0.0E0
CH2OH+O2=CH2O+HO2 2.41E14 0.0 5.017E3
DUP
CH2OH+O2=CH2O+HO2 1.51E15 -1.0 0.0E0
DUP
CH2OH+HO2=CH2O+H2O2 1.2E13 0.0 0.0E0
CH2OH+HCO=CH3OH+CO 1.0E13 0.0 0.0E0
CH2OH+HCO=2CH2O 1.5E13 0.0 0.0E0
2CH2OH=CH3OH+CH2O 3.0E12 0.0 0.0E0
CH2OH+CH3O=CH3OH+CH2O 2.4E13 0.0 0.0E0
!*****************CH3O**********************
CH3O+H=CH3+OH 3.2E13 0.0 0.0E0
CH3O+O=CH2O+OH 6.0E12 0.0 0.0E0
CH3O+OH=CH2O+H2O 1.8E13 0.0 0.0E0
CH3O+O2=CH2O+HO2 9.033E13 0.0 1.198E4
DUP
CH3O+O2=CH2O+HO2 2.2E10 0.0 1.748E3
DUP
CH3O+HO2=CH2O+H2O2 3.0E11 0.0 0.0E0
CH3O+CO=CH3+CO2 1.6E13 0.0 1.18E4
CH3O+HCO=CH3OH+CO 9.0E13 0.0 0.0E0
2CH3O=CH3OH+CH2O 6.0E13 0.0 0.0E0
CH3O+M=CH2O+H+M 8.3E17 -1.2 1.55E4
!**************CH4*************************
CH3+HO2=CH4+O2 3.61E12 0.0 0.0E0
REV/6.281E14 -1.0E-1 5.623E4/
CH3+H(+M)=CH4(+M) 2.138E15 -0.4 0.0E0
CO/2.0/
CO2/3.0/
H2O/5.0/
H2/2.0/
LOW/3.31E30 -4.0E0 2.108E3/
TROE/0.0E0 1.0E-15 1.0E-15 4.0E1/
CH4+H=CH3+H2 1.727E4 3.0 8.224E3
REV/6.61E2 3.0E0 7.744E3/
CH4+OH=CH3+H2O 1.93E5 2.4 2.106E3
REV/4.82E2 2.9E0 1.486E4/
CH4+O=CH3+OH 2.13E6 2.21 6.48E3
REV/3.557E4 2.21E0 3.92E3/
CH4+CH2=2CH3 2.46E6 2.0 8.27E3
CH4+HO2=CH3+H2O2 3.42E11 0.0 1.929E4
REV/3.365E11 -3.3E-1 2.502E3/
CH4+CH3O=CH3+CH3OH 1.57E11 0.0 8.842E3
REV/1.046E9 0.0E0 5.0E4/
CH3+O2=CH2O+OH 5.87E11 0.0 1.424E4
REV/1.175E11 1.9E-1 6.606E4/
CH3+HO2=CH3O+OH 1.5E13 0.0 0.0E0
REV/9.284E13 -1.2E-1 2.524E4/
CH3+O2=CH3O+O 1.375E13 0.0 3.052E4
REV/8.506E14 -4.5E-1 2.479E3/
CH3+OH=CH2O+H2 2.25E13 0.0 4.3E3
REV/6.756E14 0.0E0 7.603E4/
CH3+O=CH2O+H 8.0E13 0.0 0.0E0
REV/1.055E15 0.0E0 6.963E4/
CH3+M=CH2+H+M 1.968E16 0.0 9.252E4
REV/2.107E11 1.0E0 -1.962E4/
CH3+H=CH2+H2 9.0E13 0.0 1.51E4
REV/1.818E13 0.0E0 1.04E4/
CH3+OH=CH2+H2O 3.0E6 2.0 2.5E3
REV/2.623E6 2.0E0 1.296E4/
!***************CH3O2 AND CH3O2H***************
CH3+O2(+M)=CH3O2(+M) 1.006E8 1.63 0.0E0
LOW/3.816E31 -4.89E0 3.432E3/
TROE/4.5E-2 8.801E2 2.5E9 1.786E9/
CH3O2+CH3=2CH3O 9.0E12 0.0 -1.2E3
REV/3.484E12 1.8E-1 2.828E4/
2CH3O2=O2+2CH3O 1.4E16 -1.61 1.86E3
2CH3O2=CH2O+CH3OH+O2 3.11E14 -1.61 -1.051E3
CH3O2+HO2=CH3O2H+O2 2.5E11 0.0 -1.57E3
CH3O2H=CH3O+OH 6.31E14 0.0 4.23E4
REV/1.166E11 6.0E-1 -1.771E3/
CH3O2+CH2O=CH3O2H+HCO 1.99E12 0.0 1.167E4
REV/8.504E12 -5.0E-1 7.009E3/
CH3O2+H2O2=CH3O2H+HO2 1.32E4 2.5 9.56E3
!*****************H2-O2*******************
H+O2=O+OH 1.97E14 0.0 1.654E4
O+H2=H+OH 5.08E4 2.67 6.292E3
O+H2O=2OH 2.97E6 2.02 1.34E4
OH+H2=H+H2O 2.16E8 1.51 3.43E3
H2O2+OH=H2O+HO2 1.0E12 0.0 0.0E0
DUP
H+OH+M=H2O+M 4.5E22 -2.0 0.0E0
H2/0.73/
H2O/12.0/
CO/1.9/
CO2/3.8/
H+O2(+M)=HO2(+M) 1.48E12 0.6 0.0E0
H2/1.3/
H2O/14.0/
CO/1.9/
CO2/3.8/
LOW/3.5E16 -4.1E-1 -1.116E3/
TROE/5.0E-1 1.0E-30 1.0E30/
HO2+O=OH+O2 3.25E13 0.0 0.0E0
REV/7.857E14 -3.3E-1 5.539E4/
HO2+H=2OH 7.08E13 0.0 3.0E2
HO2+H=H2+O2 1.66E13 0.0 8.2E2
2HO2=H2O2+O2 4.2E14 0.0 1.198E4
DUP
H2O2(+M)=2OH(+M) 2.95E14 0.0 4.84E4
H2/2.5/
H2O/12.0/
CO/1.9/
CO2/3.8/
LOW/1.27E17 0.0E0 4.55E4/
TROE/5.0E-1 1.0E-30 1.0E30/
H2O2+H=H2O+OH 2.41E13 0.0 3.97E3
O+H+M=OH+M 4.72E18 -1.0 0.0E0
H2/2.5/
H2O/12.0/
CO/1.9/
CO2/3.8/
2O+M=O2+M 6.17E15 -0.5 0.0E0
H2/2.5/
H2O/12.0/
CO/1.9/
CO2/3.8/
H2+M=2H+M 4.57E19 -1.4 1.044E5
H2/2.5/
H2O/12.0/
CO/1.9/
CO2/3.8/
2HO2=H2O2+O2 1.3E11 0.0 -1.629E3
DUP
H2O2+OH=H2O+HO2 5.8E14 0.0 9.56E3
DUP
H2O2+O=OH+HO2 9.55E6 2.0 3.97E3
H2O2+H=H2+HO2 6.03E13 0.0 7.95E3
HO2+OH=H2O+O2 1.93E20 -2.49 2.94E2
DUP
HO2+OH=H2O+O2 1.21E9 1.24 -6.58E2
DUP
!HO2+OH=H2O+O2 2.89E13 0.0 -4.97E2
!*************CO******************
CO+O(+M)=CO2(+M) 1.8E10 0.0 2.384E3
H2/2.5/
H2O/12.0/
CO/1.9/
CO2/3.8/
LOW/1.35E24 -2.788E0 4.191E3/
CO+OH=CO2+H 2.23E5 1.9 -1.16E3
CO+O2=CO2+O 2.53E12 0.0 4.77E4
CO+HO2=CO2+OH 3.01E13 0.0 2.3E4
!*************HCO-CH2-CH2O****************
HCO+M=H+CO+M 4.75E11 0.7 1.49E4
H2/2.5/
H2O/6.0/
CO/1.9/
CO2/3.8/
HCO+O2=CO+HO2 7.58E12 0.0 4.1E2
REV/9.029E11 3.3E-1 3.293E4/
HCO+H=CO+H2 7.34E13 0.0 0.0E0
REV/4.813E14 0.0E0 9.0E4/
HCO+O=CO+OH 3.02E13 0.0 0.0E0
REV/8.697E13 0.0E0 8.79E4/
HCO+OH=CO+H2O 3.02E13 0.0 0.0E0
HCO+O=CO2+H 3.0E13 0.0 0.0E0
REV/9.677E15 0.0E0 1.102E5/
HCO+CH3=CH4+CO 1.21E14 0.0 0.0E0
REV/2.073E16 0.0E0 9.048E4/
HCO+HO2=CH2O+O2 2.97E10 0.33 -3.861E3
CH2+O2=HCO+OH 1.29E20 -3.3 2.84E2
REV/5.31E19 -3.3E0 7.317E4/
CH2+O=HCO+H 8.0E13 0.0 0.0E0
CH2+O2=CO+H2O 7.28E19 -2.54 1.809E3
REV/8.508E20 -2.54E0 1.798E5/
CH2+O=CO+2H 5.0E13 0.0 0.0E0
CH2+O2=CO2+2H 3.29E21 -3.3 2.868E3
CH2+O2=CO2+H2 1.01E21 -3.3 1.508E3
REV/3.054E23 -3.3E0 1.867E5/
CH2O+OH=HCO+H2O 3.43E9 1.18 -4.47E2
REV/1.186E9 1.18E0 2.938E4/
CH2O+HO2=HCO+H2O2 5.82E-3 4.53 6.557E3
REV/1.194E-2 4.2E0 4.921E3/
CH2O+M=HCO+H+M 6.283E29 -3.57 9.32E4
REV/2.66E24 -2.57E0 4.27E2/
CH2O+H=HCO+H2 9.334E8 1.5 2.976E3
REV/7.453E7 1.5E0 1.765E4/
CH2O+O=HCO+OH 4.16E11 0.57 2.762E3
REV/1.459E10 5.7E-1 1.534E4/
CH2O+CH3=HCO+CH4 3.636E-6 5.42 9.98E2
REV/7.584E-6 5.42E0 1.615E4/
CH2+O2=CH2O+O 3.29E21 -3.3 2.868E3
REV/3.862E22 -3.3E0 6.318E4/
CH2O+M=CO+H2+M 1.826E32 -4.42 8.712E4
REV/5.07E27 -3.42E0 8.435E4/
CH2+OH=CH2O+H 2.0E13 0.0 0.0E0
CH2+HO2=CH2O+OH 2.0E13 0.0 0.0E0
END