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.
Home Page: http://www.sciencedirect.com/science/article/pii/S0010218015001911
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 / !
! low T mech LLNL rules
!isobutanol low T
! Class 11 R+O2
!
!ic4h8oh-1+o2<=>ic4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha
!ic4h8oh-2+o2<=>ic4h8oh-2o2 1.41E+13 0.000 0.000e+00 !tertiary
!ic4h8oh-3+o2<=>ic4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary
ic4h8oh-1+o2<=>ic4h8oh-1o2 8.17E+87 -25.058 17750.
PLOG / 1.0 5.63E+109 -34.200 21190. /
PLOG / 10.0 8.48E+94 -27.983 18390. /
PLOG / 100.0 8.17E+87 -25.058 17750. /
!ic4h8oh-1+o2<=>ic4h8oh-1o2 4.38E+06 1.699 2.33E+03 !alpha follow Silva
!From Villano's average value J. Phys. Chem. A 2011, 115, 13425?3442
!ic4h8oh-1+o2<=>ic4h8oh-1o2 1.3E+15 -1.00 0.000E+00
ic4h8oh-2+o2<=>ic4h8oh-2o2 4.2E+15 -1.00 0.000E+00
!rev /8.04E+28 -4.15 39800 /
ic4h8oh-3+o2<=>ic4h8oh-3o2 1.3E+15 -1.00 0.000E+00
!rev /8.80E+21 -2.40 35900 /
!ic4h8oh-1+o2<=>ic4h8oh-1o2 9434261 1.277045 -4903.3 !alpha 11 20150508 QQ
!rev / 3.34E+15 -0.34208 35917.74 /
!ic4h8oh-2+o2<=>ic4h8oh-2o2 2.38E+16 -1.67649 -1197.42 !beta 18 20150508 QQ
!rev /6.65E+22 -2.46063 37652.91/
!ic4h8oh-3+o2<=>ic4h8oh-3o2 6953.615 2.113542 -6009.94 !Tanjin's cal 20141004 more accurate
!rev /1.31E+12 0.636922 31818.96/
!Scaled
!ic4h8oh-2+o2<=>ic4h8oh-2o2 6.17E+15 -1.01044 2456.95 !Beta 7 Scaled
!rev /3.38E+23 -2.0776 41804.72/
!September 8, 2010
!Following C3H5 PES from J.A. Miller et al.; J.Phys.Chem.A
H+aC3H4=aC3H5 1.0 0.0 0.0
PLOG / 0.001316 2.21e+61 -15.25 20076 /
PLOG / 0.001316 2.80e+38 -8.67 8035 /
PLOG / 0.039474 1.24e+52 -12.02 17839 /
PLOG / 0.039474 6.93e+36 -8.19 7462 /
PLOG / 1 4.67e+51 -11.45 21340 /
PLOG / 1 3.32e+30 -5.78 6913 /
PLOG / 10 3.75e+48 -10.27 22511 /
PLOG / 10 2.29e+26 -4.32 6163 /
PLOG / 100 4.23e+43 -8.61 22522 /
PLOG / 100 4.38e+21 -2.71 5187 /
H+aC3H4=H+pC3H4 1.0 0.0 0.0
PLOG / 0.001316 8.49e+10 0.89 2503 /
PLOG / 0.039474 1.48e+13 0.26 4103 /
PLOG / 1 2.48e+15 -0.33 6436 /
PLOG / 10 2.35e+25 -3.23 13165 /
PLOG / 10 1.74e+07 1.98 4521 /
PLOG / 100 1.02e+24 -2.67 15552 /
PLOG / 100 4.63e+04 2.62 4466 /
H+aC3H4=CH3+C2H2 1.0 0.0 0.0
PLOG / 0.001316 1.23e+08 1.53 4737 /
PLOG / 0.039474 2.72e+09 1.20 6834 /
PLOG / 1 1.26e+20 -1.83 15003 /
PLOG / 1 1.23E+04 2.68 6335 /
PLOG / 10 1.68e+16 -0.60 14754 /
PLOG / 10 3.31E+08 1.14 8886 /
PLOG / 100 1.37e+17 -0.79 17603 /
PLOG / 100 1.28E+06 1.71 9774 /
H+aC3H4=sC3H5 1.0 0.0 0.0
PLOG / 0.001315789 6.44E+102 -27.51 51768 /
PLOG / 0.001315789 1.10E+54 -14.29 10809 /
PLOG / 0.039473684 1.55E+53 -13.1 14472 /
PLOG / 0.039473684 9.88E+44 -11.21 8212 /
PLOG / 1 1.90E+53 -12.59 16726 /
PLOG / 1 2.81E+40 -9.42 7850 /
PLOG / 10 7.95E+51 -11.82 18286 /
PLOG / 10 2.60E+35 -7.57 7147 /
PLOG / 100 4.21E+52 -11.64 22262 /
PLOG / 100 9.88E+29 -5.53 6581 /
H+pC3H4=sC3H5 1.0 0.0 0.0
PLOG / 0.001315789 8.85E+51 -13.04 12325 /
PLOG / 0.001315789 1.97E+46 -11.91 7456 /
PLOG / 0.039473684 3.17E+52 -12.69 14226 /
PLOG / 0.039473684 2.59E+45 -11.23 8046 /
PLOG / 1 2.87E+53 -12.51 16853 /
PLOG / 1 6.93E+39 -9.11 7458 /
PLOG / 10 9.51E+51 -11.74 18331 /
PLOG / 10 6.80E+34 -7.29 6722 /
PLOG / 100 4.51E+52 -11.58 22207 /
PLOG / 100 5.65E+29 -5.39 6150 /
H+pC3H4=pC3H5 1.0 0.0 0.0
PLOG / 0.001315789 -1.71E+39 -10.47 7722 /
PLOG / 0.001315789 1.49E+38 -10.11 7458 /
PLOG / 0.039473684 3.38E+49 -12.75 14072 /
PLOG / 0.039473684 2.98E+43 -11.43 8736 /
PLOG / 1 1.37E+51 -12.55 15428 /
PLOG / 1 5.75E+39 -9.51 8772 /
PLOG / 10 3.88E+50 -11.9 16915 /
PLOG / 10 4.33E+40 -9.6 9401 /
PLOG / 100 2.17E+49 -11.1 18746 /
PLOG / 100 3.44E+34 -7.36 8558 /
H+pC3H4=CH3+C2H2 1.0 0.0 0.0
PLOG / 0.001315789 2.44E+10 1.04 3980 /
PLOG / 0.039473684 3.89E+10 0.989 4114 /
PLOG / 1 3.46E+12 0.442 5463 /
PLOG / 10 1.72E+14 -0.01 7134 /
PLOG / 100 -7.41E+30 -5.54 12108 /
PLOG / 100 1.90E+15 -0.29 8306 /
CH3+C2H2=pC3H5 1.0 0.0 0.0
PLOG / 0.001315789 -4.96E+126 -37.53 42751 /
PLOG / 0.001315789 1.78E+41 -10.4 13647 /
PLOG / 0.039473684 -6.80E+48 -12.27 16642 /
PLOG / 0.039473684 1.52E+44 -10.73 15256 /
PLOG / 1 1.19E+44 -10.19 18728 /
PLOG / 1 8.49E+35 -8.43 12356 /
PLOG / 10 6.02E+43 -9.74 20561 /
PLOG / 10 3.04E+32 -7.01 12357 /
PLOG / 100 1.42E+42 -8.91 22235 /
PLOG / 100 1.69E+27 -5.07 11690 /
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