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jiweiqi / Isobutanol_Mechanism

Cantera based analysis the auto-ignition of isobutanol. The associated publication: Ji, Weiqi, Peng Zhang, Tanjin He, Zhi Wang, Ling Tao, Xin He, and Chung K. Law. "Intermediate species measurement during iso-butanol auto-ignition." Combustion and Flame 162, no. 10 (2015): 3541-3553.
http://www.sciencedirect.com/science/article/pii/S0010218015001911
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sarathy 2012 mechanism updating #2

Open jiweiqi opened 10 years ago

jiweiqi commented 10 years ago

Constrain the parameters in the mechanism, but compare the reaction const with new analysis.

  1. ic4h8+oh<=>ic4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8

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 / !

jiweiqi commented 10 years ago

!Sarathy !ic4h8oh-1 ch3chchoh+ch3<=>ic4h8oh-1 1.89e+03 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ic3h6choh+h<=>ic4h8oh-1 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9 ic3h7cho+h<=>ic4h8oh-1 8.000e+12 0.000 9.500e+03 !!ref:analogy with ch3choh --> ch3cho + h. Natarajan & Bhaskaran Symp. Intl. Shock 13 ! !ic4h8oh-2 ic3h5ch2oh+h<=>ic4h8oh-2 1.06e+12 0.51 1.23e+03 !ref henry h addition to ic4h8 to produce tc4h9 ic3h6choh+h<=>ic4h8oh-2 2.50e+11 0.51 2.62e+03 !ref henry h addition to c3h6 to produce nc3h7 ic4h8+oh<=>ic4h8oh-2 9.93e+11 0.00 -9.60e+02 !ref Black et al. oh addition to 1c4h8

! !ic4h8oh-3 ch2oh+c3h6<=>ic4h8oh-3 9.45e+02 2.67 6.85e+03 !ref henry ch3 addition to c3h6 to produce ic4h9 ;half the value of pre-exponential factor of methyl addition to propene ch3+c3h5oh<=>ic4h8oh-3 1.89e+03 2.67 6.85e+03 !ref henry methyl addition to c3h6 to produce ic4h9 ic3h5ch2oh+h<=>ic4h8oh-3 6.25e+11 0.51 2.62e+03 !ref henry h addition to ic4h8 to produce ic4h9

jiweiqi commented 10 years ago

!!Cai 2013

!***** H-abstraction reactions ** !--------------------------------------------------------------------------------------------------------------------------------------------- iC4H9OH+H=iC4H8OH-1+H2 8.80e+04 2.70 2915 ! S.M. Sarathy et al. 2012 iC4H9OH+H=iC4H8OH-2+H2 1.20E+06 2.40 4471 ! 2013 Stranic & R.K. Hanson modified
iC4H9OH+H=iC4H8OH-3+H2 6.66e+05 2.54 6756 ! 2013 Stranic & R.K. Hanson modified
iC4H9OH+H=iC4H9O+H2 4.72e+02 3.10 8701 ! 2013 Stranic & R.K. Hanson modified

iC4H9OH+OH=iC4H8OH-1+H2O 3.61e+03 2.89 -2290 ! 2013 Green model iC4H9OH+OH=iC4H8OH-2+H2O 1.54e+00 3.7 -4940 ! 2013 Green model iC4H9OH+OH=iC4H8OH-3+H2O 5.40e+06 2.0 510 ! 2013 Green model
iC4H9OH+OH=iC4H9O+H2O 5.88e+02 2.82 -580 ! 2013 Green model

iC4H9OH+CH3=iC4H8OH-1+CH4 1.53e+01 3.31 6950 ! 2013 Green model CBS-QB3 caculated
iC4H9OH+CH3=iC4H8OH-2+CH4 7.26e+01 3.13 6290 ! 2013 Green model CBS-QB3 caculated iC4H9OH+CH3=iC4H8OH-3+CH4 1.55e+01 3.41 9950 ! 2013 Green model CBS-QB3 caculated iC4H9OH+CH3=iC4H9O+CH4 1.44e+01 3.1 6936 ! 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 iC4H8OH-2+H2O2=iC4H9OH+HO2 2.91e+0 3.31 1.41e+03 ! 2013 Green model CBS-QB3 caculated iC4H8OH-1+H2O2=iC4H9OH+HO2 5.69e+1 3.04 1.21e+03 ! 2013 Green model CBS-QB3 caculated iC4H9O+H2O2=iC4H9OH+HO2 34.6 3.4 -1.14e+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+O=iC4H8OH-2+OH 2.76e+05 2.45 2.830e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+O=iC4H8OH-3+OH 1.96e+06 2.43 4.750e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+O=iC4H9O+OH 1.46e-03 4.73 1.727e+03 ! 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+HCO=iC4H8OH-2+CH2O 5.45e+06 1.90 1.701e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+HCO=iC4H8OH-3+CH2O 2.04e+05 2.50 1.844e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+HCO=iC4H9O+CH2O 3.40e+04 2.50 1.350e+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+C2H5=iC4H8OH-2+C2H6 1.01e+11 0.00 7.900e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+C2H5=iC4H8OH-3+C2H6 1.00e+11 0.00 1.340e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+C2H5=iC4H9O+C2H6 1.67e+10 0.00 1.340e+04 ! 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+O2=iC4H8OH-2+HO2 2.00e+13 0.000 4.820e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+O2=iC4H8OH-3+HO2 6.00e+13 0.000 5.234e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+O2=iC4H9O+HO2 1.00e+13 0.000 5.634e+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+CH2OH=iC4H8OH-2+CH3OH 3.010e+01 2.950 1.198e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+CH2OH=iC4H8OH-3+CH3OH 2.020e+02 2.950 1.397e+04 ! S.M. Sarathy et al. 2012 iC4H9OH+CH2OH=iC4H9O+CH3OH 1.200e+02 2.760 1.080e+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 iC4H9OH+CH3O=iC4H8OH-2+CH3OH 7.250e+10 0.000 4.571e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+CH3O=iC4H8OH-3+CH3OH 4.340e+11 0.000 6.458e+03 ! S.M. Sarathy et al. 2012 iC4H9OH+CH3O=iC4H9O+CH3OH 2.300e+10 0.000 2.900e+03 ! S.M. Sarathy et al. 2012

jiweiqi commented 10 years ago

!!sarathy 2012 !! Class 2 h atom abstractions ! ! ic4h9oh ic4h9oh+h<=>ic4h9o+h2 9.450e+02 3.140 8.701e+03 ic4h9oh+h<=>ic4h8oh-3+h2 1.332E+06 2.540 6.756E+03 ic4h9oh+h<=>ic4h8oh-2+h2 6.500E+05 2.400 4.471E+03 ic4h9oh+h<=>ic4h8oh-1+h2 8.789e+04 2.680 2.915e+03 ! ic4h9oh+oh<=>ic4h9o+h2o 5.880e+02 2.820 -5.850e+02 ic4h9oh+oh<=>ic4h8oh-3+h2o 7.67E+06 1.843 -1.477E+02 ic4h9oh+oh<=>ic4h8oh-2+h2o 0.770e+00 3.700 -4.94E+03 ic4h9oh+oh<=>ic4h8oh-1+h2o 3.610e+03 2.890 -2.331e+03 ! ic4h9oh+o<=>ic4h9o+oh 1.460e-03 4.730 1.727e+03 ic4h9oh+o<=>ic4h8oh-3+oh 1.962e+06 2.430 4.750e+03 ic4h9oh+o<=>ic4h8oh-2+oh 2.760e+05 2.450 2.830e+03 ic4h9oh+o<=>ic4h8oh-1+oh 7.250e+04 2.470 8.760e+02 ! ic4h9oh+ho2<=>ic4h9o+h2o2 6.470E-07 5.300 1.053e+04
ic4h9oh+ho2<=>ic4h8oh-3+h2o2 4.14E-04 4.760 1.485e+04
ic4h9oh+ho2<=>ic4h8oh-2+h2o2 3.760E-03 4.520 1.171e+04
ic4h9oh+ho2<=>ic4h8oh-1+h2o2 3.50E-05 5.260 8.668E+03
! ! ic4h9oh+ch3<=>ic4h9o+ch4 1.020e+00 3.570 8.221e+03 ic4h9oh+ch3<=>ic4h8oh-3+ch4 9.060e-01 3.650 7.154e+03 ic4h9oh+ch3<=>ic4h8oh-2+ch4 7.550e-01 3.460 5.481e+03 ic4h9oh+ch3<=>ic4h8oh-1+ch4 1.993e+01 3.370 7.634e+03 ! ic4h9oh+hco<=>ic4h9o+ch2o 3.400e+04 2.500 1.350e+04 ic4h9oh+hco<=>ic4h8oh-3+ch2o 2.040e+05 2.500 1.844e+04 ic4h9oh+hco<=>ic4h8oh-2+ch2o 5.450e+06 1.900 1.701e+04 ic4h9oh+hco<=>ic4h8oh-1+ch2o 1.000e+07 1.900 1.700e+04 ! ic4h9oh+ch2oh<=>ic4h9o+ch3oh 1.200e+02 2.760 1.080e+04 ic4h9oh+ch2oh<=>ic4h8oh-3+ch3oh 2.020e+02 2.950 1.397e+04 ic4h9oh+ch2oh<=>ic4h8oh-2+ch3oh 3.010e+01 2.950 1.198e+04 ic4h9oh+ch2oh<=>ic4h8oh-1+ch3oh 6.000e+01 2.950 1.200e+04 ! ic4h9oh+ch3o<=>ic4h9o+ch3oh 2.300e+10 0.000 2.900e+03 ic4h9oh+ch3o<=>ic4h8oh-3+ch3oh 4.340e+11 0.000 6.458e+03 ic4h9oh+ch3o<=>ic4h8oh-2+ch3oh 7.250e+10 0.000 4.571e+03 ic4h9oh+ch3o<=>ic4h8oh-1+ch3oh 7.500e+10 0.000 4.500e+03 ! ic4h9oh+ch3o2<=>ic4h9o+ch3o2h 1.500e+12 0.000 1.500e+04 ic4h9oh+ch3o2<=>ic4h8oh-3+ch3o2h 4.760e+04 2.550 1.649e+04 ic4h9oh+ch3o2<=>ic4h8oh-2+ch3o2h 4.820e+03 2.600 1.391e+04 ic4h9oh+ch3o2<=>ic4h8oh-1+ch3o2h 1.500e+12 0.000 1.750e+04 ! ic4h9oh+c2h5<=>ic4h9o+c2h6 1.670e10 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-3+c2h6 1.000e+11 0.00 1.340e+04 ic4h9oh+c2h5<=>ic4h8oh-2+c2h6 1.010e+11 0.00 7.900e+03 ic4h9oh+c2h5<=>ic4h8oh-1+c2h6 2.010e+11 0.00 7.900e+03 ! ic4h9oh+o2 = ho2+ic4h8oh-3 6.000e+13 0.000 5.234e+04 ic4h9oh+o2 = ho2+ic4h8oh-2 2.000e+13 0.000 4.820e+04 ic4h9oh+o2 = ho2+ic4h8oh-1 2.000e+13 0.000 4.680e+04 ic4h9oh+o2 = ho2+ic4h9o 1.000e+13 0.000 5.634e+04 !