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sarathy 2012 mechanism updating #2
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!Sarathy ! |
!!Cai 2013 !***************************************** H-abstraction reactions ****************************************************************** iC4H9OH+OH=iC4H8OH-1+H2O 3.61e+03 2.89 -2290 ! 2013 Green model iC4H9OH+CH3=iC4H8OH-1+CH4 1.53e+01 3.31 6950 ! 2013 Green model CBS-QB3 caculated iC4H8OH-3+H2O2=iC4H9OH+HO2 3.01e+0 3.28 1.05e+03 ! 2013 Green model CBS-QB3 caculated iC4H9OH+O=iC4H8OH-1+OH 7.25e+04 2.47 8.760e+02 ! S.M. Sarathy et al. 2012 iC4H9OH+HCO=iC4H8OH-1+CH2O 1.00e+07 1.90 1.700e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+C2H5=iC4H8OH-1+C2H6 2.01e+11 0.00 7.900e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+O2=iC4H8OH-1+HO2 2.00e+13 0.000 4.680e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+CH2OH=iC4H8OH-1+CH3OH 6.000e+01 2.950 1.200e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+CH3O=iC4H8OH-1+CH3OH 7.500e+10 0.000 4.500e+03 ! S.M. Sarathy et al. 2012 |
!!sarathy 2012 |
Constrain the parameters in the mechanism, but compare the reaction const with new analysis.
new: cai 2013
!***************************************** Radical beta-scission reactions **********************************************************
iC4H8OH-1= CH3CHCHOH +CH3 3.37E+18 -3.051 20907.6 ! caculated in this work
PLOG /0.006579 3.37E+18 -3.051 20907.6 / !
PLOG /0.039474 2.94E+22 -3.933 24108.5 / !
PLOG /0.092105 3.67E+24 -4.413 25895.1 / !
PLOG /0.263158 4.23E+27 -5.136 28536.5 / !
PLOG /1.000000 7.61E+31 -6.155 32349.9 / !
PLOG /10.00000 7.70E+39 -8.083 40074.8 / !
PLOG /100.0000 6.44E+45 -9.413 47205.1 / !
! HPL 2.85E+14 0.193 34477.9 / !
iC4H8OH-1= iC3H7CHO +H 1.19E+17 -2.915 21060.9 ! caculated in this work
PLOG /0.006579 1.19E+17 -2.915 21060.9 / !
PLOG /0.039474 2.59E+21 -3.893 24472.5 / !
PLOG /0.092105 4.64E+23 -4.411 26343.3 / !
PLOG /0.263158 5.68E+26 -5.134 28987.8 / !
PLOG /1.000000 1.57E+31 -6.195 32924.7 / !
PLOG /10.00000 2.88E+39 -8.180 40864.0 / !
PLOG /100.0000 6.50E+45 -9.616 48377.6 / !
! HPL 2.94E+13 0.310 35416.8 / !
iC4H8OH-1= iC3H6CHOH +H 7.46E+14 -2.644 21322.3 ! caculated in this work
PLOG /0.006579 7.46E+14 -2.644 21322.3 / !
PLOG /0.039474 3.40E+19 -3.693 24808.1 / !
PLOG /0.092105 8.85E+21 -4.248 26742.8 / !
PLOG /0.263158 2.07E+25 -5.040 29538.3 / !
PLOG /1.000000 9.08E+29 -6.142 33602.1 / !
PLOG /10.00000 6.50E+38 -8.270 41968.5 / !
PLOG /100.0000 6.25E+45 -9.857 50051.9 / !
! HPL 6.85E+11 0.594 36713.8 / !
!_iC4H8OH-2 radical_****
iC4H8OH-2= iC4H8 +OH 1.02E+08 -0.253 9250.4 ! caculated in this work
PLOG /0.006579 1.02E+08 -0.253 9250.4 / !
PLOG /0.039474 1.86E+10 -0.681 10869.7 / !
PLOG /0.092105 3.77E+11 -0.949 11875.7 / !
PLOG /0.263158 2.80E+13 -1.352 13386.2 / !
PLOG /1.000000 1.63E+16 -1.970 15757.6 / !
PLOG /10.00000 2.56E+22 -3.429 21442.3 / !
PLOG /100.0000 2.18E+28 -4.805 27870.5 / !
! HPL 1.57E+11 0.565 22083.7 / !
iC4H8OH-2= iC3H6CHOH +H 1.13E-09 3.483 11412.5 ! caculated in this work
PLOG /0.006579 1.13E-09 3.483 11412.5 / !
PLOG /0.039474 1.63E-01 1.528 13592.6 / !
PLOG /0.092105 3.97E+02 0.751 15021.3 / !
PLOG /0.263158 4.05E+06 -0.157 17118.7 / !
PLOG /1.000000 4.75E+11 -1.303 20383.5 / !
PLOG /10.00000 4.33E+21 -3.627 28298.1 / !
PLOG /100.0000 1.55E+32 -6.118 38535.4 / !
! HPL 1.09E+10 1.037 32946.6 / !
iC4H8OH-2= iC3H5CH2OH +H 2.33E-16 5.070 12056.3 ! caculated in this work
PLOG /0.006579 2.33E-16 5.070 12056.3 / !
PLOG /0.039474 1.98E-07 2.879 12833.7 / !
PLOG /0.092105 1.47E-03 1.970 13984.8 / !
PLOG /0.263158 3.76E+01 0.963 15851.1 / !
PLOG /1.000000 5.47E+06 -0.190 18752.9 / !
PLOG /10.00000 3.45E+16 -2.433 26200.0 / !
PLOG /100.0000 1.83E+28 -5.218 37262.2 / !
! HPL 7.23E+09 0.964 35247.1 / !
Duplicate
iC4H8OH-2= iC3H5CH2OH +H 2.33E-16 5.070 12056.3 ! caculated in this work
PLOG /0.006579 1.29E-16 5.196 10637.4 / !
PLOG /0.039474 2.88E-08 3.170 11327.5 / !
PLOG /0.092105 2.02E-04 2.268 12588.5 / !
PLOG /0.263158 1.34E+00 1.421 14112.3 / !
PLOG /1.000000 8.76E+04 0.361 16827.1 / !
PLOG /10.00000 3.44E+13 -1.556 23371.4 / !
PLOG /100.0000 3.32E+35 -7.193 42652.4 / !
! HPL 6.50E+11 0.450 36330.4 / !
Duplicate
!_iC4H8OH-3 radical_*****
!
iC4H8OH-3= C3H6 +CH2OH 1.29E+12 -1.241 14224.8 ! caculated in this work
PLOG /0.006579 1.29E+12 -1.241 14224.8 / !
PLOG /0.039474 1.69E+15 -1.904 16616.1 / !
PLOG /0.092105 1.09E+17 -2.312 18066.1 / !
PLOG /0.263158 3.58E+19 -2.893 20150.9 / !
PLOG /1.000000 1.67E+23 -3.762 23321.4 / !
PLOG /10.00000 4.82E+30 -5.570 30222.6 / !
PLOG /100.0000 4.90E+36 -6.962 36963.3 / !
! HPL 7.08E+15 -0.507 29236.7 / !
iC4H8OH-3= C3H5OH +CH3 3.52E+06 -0.002 14382.7 ! caculated in this work
PLOG /0.006579 3.52E+06 -0.002 14382.7 / !
PLOG /0.039474 3.93E+11 -1.153 17480.0 / !
PLOG /0.092105 1.20E+14 -1.724 19207.0 / !
PLOG /0.263158 2.61E+17 -2.502 21695.9 / !
PLOG /1.000000 8.48E+21 -3.566 25327.3 / !
PLOG /10.00000 1.39E+31 -5.798 33456.3 / !
PLOG /100.0000 1.32E+39 -7.675 41894.3 / !
! HPL 4.50E+15 -0.330 33921.7 / !
iC4H8OH-3= iC3H5CH2OH +H 1.51E-04 2.204 13562.5 ! caculated in this work
PLOG /0.006579 1.51E-04 2.204 13562.5 / !
PLOG /0.039474 3.44E+04 0.141 17593.0 / !
PLOG /0.092105 1.32E+08 -0.719 19678.1 / !
PLOG /0.263158 2.71E+12 -1.744 22495.3 / !
PLOG /1.000000 1.37E+18 -3.104 26692.9 / !
PLOG /10.00000 9.04E+28 -5.716 35832.3 / !
PLOG /100.0000 6.43E+38 -8.044 45871.9 / !
! HPL 2.50E+11 0.601 37099.6 / !
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