!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! http://engine.princeton.edu/mechanism/HP-Mech.html !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Authors: Xueliang Yang, Xiaobo Shen, Jeffery Santer, Hao Zhao, and Yiguang Ju @Princeton University !
! !
! Collaborators: Michael P. Burke, Emily A. Carter, Stephen Dooley, Fred L. Dryer, Francis M. Haas, !
! Stephen Klippenstein, Katharina Kohse-Höinghaus, Chung K. Law, Dong Liu, Wenting Sun, Ting Tan, Sheng Yang, Sang Hee Won !
! !
!-----------------------------------------------------------------------------------------------------------------------------!
! Primary Paper Citation:
!
! [1] Shen, X., Yang, X., Santner, J., Sun, J. and Ju, Y., 2015. Experimental and kinetic studies of acetylene flames at elevated pressures.
! Proceedings of the Combustion Institute, 35(1), pp.721-728.
! [2] Hao Zhao, Jiapeng Fu, Francis M. Haas,Yiguang Ju, Effect of prompt dissociation of formyl radical on 1,3,5-trioxane and CH2O laminar flame
! speeds with CO2 dilution at elevated pressure, Combustion and Flame, 183 (2017) 253–260.
!
!--------------------Other HP-Mech Sub-Mechanism validation papers for different fuels and CO2/H2O---------------------------------------------------------------------------------------
!
! [3] Michael P. Burke, Marcos Chaos, Yiguang Ju, Frederick L. Dryer, Stephen J. Klippenstein, Comprehensive H2/O2 Kinetic Model for High-Pressure Combustion, International journal of Chemical Kinetics, Vol. 44(7), 2012, pp. 444-474
! [4] Yang, Sheng, Xueliang Yang, Fujia Wu, Yiguang Ju, and Chung K. Law. "Laminar flame speeds and kinetic modeling of H2/O2/diluent mixtures at sub-atmospheric and elevated pressures." Proceedings of the Combustion Institute 36, no. 1 (2017): 491-498.
! [5] J Santner, FL Dryer, Y Ju, The effects of water dilution on hydrogen, syngas, and ethylene flames at elevated pressure, Proceedings of the Combustion Institute 34 (1), 719-726, 2013
! [6] Santner, J., Haas, F.M., Dryer, F.L. and Ju, Y., 2015. High temperature oxidation of formaldehyde and formyl radical: A study of 1, 3, 5-trioxane laminar burning velocities. Proceedings of the Combustion Institute, 35(1), pp.687-694.
! [7] Liu, D., Santner, J., Togbé, C., Felsmann, D., Koppmann, J., Lackner, A., Yang, X., Shen, X., Ju, Y. and Kohse-Höinghaus, K., 2013. Flame structure and kinetic studies of carbon dioxide-diluted dimethyl ether flames at reduced and elevated pressures. Combustion and Flame, 160(12), pp.2654-2668.
! [8] Diévart, P., Won, S.H., Gong, J., Dooley, S. and Ju, Y., 2013. A comparative study of the chemical kinetic characteristics of small methyl esters in diffusion flame extinction. Proceedings of the Combustion Institute, 34(1), pp.821-829.
! [9] JS Santner, X Yang, D Chen, Q Wang, Y Ju, X Shen, HP-Mech: A High Pressure Kinetic Mechanism for C2 Flames with Exhaust Gas Dilution, 53rd AIAA Aerospace Sciences Meeting, AIAA-Paper, 2015-0416.
!
!****************************************************************************************!
! !
! CHEMISTRY INPUT FILE !
! !
!****************************************************************************************!
ELEMENTS
C H N O AR HE
END
SPECIES
! C0 species
H H2 O O2 OH
H2O N2 HO2 H2O2 AR
HE
! C1 species
CO CO2 CH2O HCO HOCO
CH3OH CH2OH CH3O
CH3O2H CH3O2 CH4 CH3 CH2
CH2(S) C CH HCOH HCOH(T)
! C2 SPECIES
C2H6 C2H5 C2H4 C2H3 C2H2
C2H CH3CHO CH3CO CH2CHO CH2CO
HCCO H2CC C2O C2H3O2
HCCOH OCHCHO
C2H5OH C2H5O CH2CH2OH CH3CHOH CH3OCH2
C2H5O2 C2H4O1-2 C2H3O1-2 CH2CHOH
! C3 SPECIES
C3H2 C3H2SING H2CCC c-C3H2 C3H3
pC3H4 aC3H4 c-C3H4 aC3H5 sC3H5
tC3H5 C3H6 nC3H7 iC3H7 C3H8
C2H3CO C2H3CHO
! C4 SPECIES
C4H C4H2 nC4H3 iC4H3 C4H4
nC4H5 iC4H5
!C4H6-13 C4H6-12 C4H6-2
H2C4O
!CH3CHCHCO CH2CHCHCHO
! C5 SPECIES
!C5H2 HCCCHCCH H2CCCCCH C5H5 C5H6
!C5H4O C5H4OH l-C5H5 C5H5O
C5H6
! C6 SPECIES
C6H2 C6H3 l-C6H4 o-C6H4
C4H5C2H FC6H6 C6H6 C6H5
C6H5OH C6H5O C6H4O2
C3H6O3
END
REACTIONS
!*********************************************************************************
! H2/O2 mechanism of Burke et al. IJCK (2011) with updates !
! !
!*********************************************************************************
!======================
!H2-O2 Chain Reactions
!======================
! Hong et al., Proceeding of the Combustion Institute (2011) 33, 309-316
!H+O2<=>O+OH 1.040E+14 0.000 15286.0
!include low-T measurements. New fit reproduce Hong's data very well
H+O2<=>O+OH 7.260E+14 -0.235 15928.7
! Baulch et al., Journal of Physical Chemical Reference Data (2005) 34, 758
O+H2<=>H+OH 3.818E+12 0.000 7948.0
DUPLICATE
O+H2<=>H+OH 8.792E+14 0.000 19170.0
DUPLICATE
! Michael and Sutherland, Journal of Physical Chemistry (1988) 92, 3853 (1988)
H2+OH<=>H2O+H 2.160E+08 1.510 3430.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) 34, 758
!OH+OH=O+H2O 3.340E+04 2.420 -1930.
! new fit
OH+OH=O+H2O 9.320E+03 2.564 -2603.7
!=============================
! H2-O2 Dissociation Reactions
!=============================
H+H+H2<=>H2+H2 1.015E+17 -0.600 0.0
H+H+M<=>H2+M 6.523E+17 -1.000 -53
H2O/14.0/ CO/2.2/ CO2/4.6/ AR/1.0/ HE/0.75/ N2/1.0/ O2/1.0/ H2/0.0/ H/20/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) 15, 1087
O+O+M<=>O2+M 6.165E+15 -0.500 0.0
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ AR/0.0/ HE/0.0/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) 15, 1087
O+O+AR<=>O2+AR 1.886E+13 0.000 -1788.0
O+O+HE<=>O2+HE 1.886E+13 0.000 -1788.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) 15, 1087
O+H+M<=>OH+M 4.714E+18 -1.000 0.0
H2/2.5/ H2O/12/ AR/0.75/ HE/0.75/ CO/1.9/ CO2/3.8/
! HPL rate
!Sellevåg et al., Journal of Physical Chemical A (2008) 112, 508505095
H+OH(+M)=H2O(+M) 2.510E+13 0.234 -114.
LOW /4.50E+25 -3.064 1581.4/
! Srinivasan et al.,International Journal of Chemical Kinetics (2006) 38, 211-219
TROE /0.72 1.0E-30 1.0E+30/
H2/3.0/ HE/1.10/ N2/2.00/ O2/2.0/ AR/1.00/ CO/3.0/ CO2/4.0/ H2O /24.0/
!=================================
! Formation and Consumption of HO2
!=================================
! High-pressure limit from Troe, Proceeding of the Combustion Institute (2000) 28, 1463-1469
! Low-pressure limit is close to Michael et al., Journal of Physical Chemistry A (2002) 106, 5297-5313
! refit the experimental data, resulting slightly different Centering factors
! from Fernandes et al., Physical Chemistry and Chemical Physics (2008) 10, 4313-4321
!=================================================================================
! MAIN BATH GAS IS N2 (Comment this reaction otherwise)
! New fitting
H+O2(+M)<=>HO2(+M) 1.025E+12 0.604 -241.1
LOW /1.736E+19 -1.230 0.0 /
TROE /0.495 1.00E-30 1.00E+30 /
H2/2.0/ H2O/14/ O2/1.00/ CO/1.9/ CO2/3.0/ AR/0.60/ HE/0.72/
!=================================================================================
! MAIN BATH GAS IS AR OR HE (Comment this reaction otherwise)
!H+O2(+M)<=>HO2(+M) 1.025E+12 0.604 -241.1
! LOW /1.676E+19 -1.290 129.3/
! TROE /0.471 1.0E-10 1.00E+30 1.00E+30/
! H2/3.4/ H2O/23/ O2/1.70/ CO/3.0/ CO2/6.40/ HE/1.20/ N2/1.70/
!=================================================================================
! Michael et al., Proceeding of the Combustion Institute (2000) Vol. 28, pp.1471
HO2+H=H2+O2 2.750E+06 2.090 -1451.
! reason to decrease Joe Michael's rate: 0.5 ppm of CH4 can affect O atom profile
! Mueller et al., International Journal of Chemical Kinetic (1999) Vol. 31, pp.113
HO2+H<=>OH+OH 7.079E+13 0.000 295.0
!Silveira et al., J. Phys. Chem. A,2004, 108, 8721-8730
!J. Phys. Chem. A 2000 104 3204-3210
! sum two channel up to new fit
HO2+O<=>O2+OH 3.210E+11 0.704 -534.3
!New fit
HO2+OH<=>O2+H2O 7.44E+12 0.055 -915.2
DUPLICATE
HO2+OH<=>O2+H2O 1.17E+23 -2.156 23681.
DUPLICATE
!=====================================
!Formation and Consumption of H2O2
!=====================================
! Hong et al Proc Combust Inst 34(2013) 565-571
HO2+HO2<=>H2O2+O2 1.000E+14 0.000 11041.
DUPLICATE
HO2+HO2<=>H2O2+O2 1.900E+11 0.000 -1409.
DUPLICATE
! Troe, Combustion and Flame (2011) Vol.158, pp. 594-601
! Rate constant is for Argon
H2O2(+M)<=>OH+OH(+M) 2.000E+12 0.900 48749.0
LOW /2.490E+24 -2.300 48749.0/
TROE /0.430 1.00E-30 1.00E+30/
H2O/7.5/ CO2/1.6/ N2/1.5/ O2/1.5/ HE/1.00/ H2O2/7.7/
! Efficiencies for H2 and CO taken from Li et al., International Journal of Chemical Kinetic (2004) Vol. 36, pp. 566-575
H2/3.7/ CO/2.8/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
!REF: ELLINGSON ET AL., J. PHYS. CHEM. A 111(51) (2007) 13554-13566. (FIT TO THE THEORETICAL RATE)
H2O2+H<=>H2+HO2 8.020E+06 2.000 3862.
H2O2+H<=>H2O+OH 7.060E+06 2.142 3412.
H2O2+O<=>OH+HO2 9.550E+06 2.000 3970.0
! Hong et al., Journal of Physical Chemistry A (2010) Vol. 114, pp. 5718-5727
H2O2+OH<=>HO2+H2O 1.738E+12 0.000 318.0
DUPLICATE
H2O2+OH<=>HO2+H2O 7.586E+13 0.000 7269.0
DUPLICATE
!*********************************************************************************
! CO/CO2 mechanism-HPMECH !
! !
!*********************************************************************************
! High-pressure limit from Ahren Jasper higher level of theory
! Low-pressure limit from Tsang 1986 JPCRD , more close to experiments a factor of 2 higher than badwin 1972
! but much smaller than USC Mech II between 1000-2000K with 1000K just 25% and 2000K comparable.
! Chaperon efficiencies from USC-mech II
CO+O(+M)<=>CO2(+M) 1.80E+10 -0.000 2380.
LOW /6.16E+14 -0.000 2999.5 /
H2/2.0/ O2/1.0/ H2O/12.0/ CH4/2.0/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CO+O2<=>CO2+O 1.258E+13 0.000 47084.0
! You et al., Journal of Physical Chemistry A (2007) Vol. 111, pp.4031-1042
CO+HO2<=>CO2+OH 1.570E+05 2.180 17940.0
! Joshi and Wang, International Journal of Chemical Kinetics (2006) Vol. 38, pp. 57-73
! The rate used is the low pressure limit value.
CO+OH<=>CO2+H 7.046E+04 2.053 -276.2
DUPLICATE
CO+OH<=>CO2+H 5.757E+12 -0.664 331.9
DUPLICATE
!*********************************************************************************
! HCO/CH2O mechanism-HPMECH !
! !
!*********************************************************************************
! Xueliang calculations, level of theory
! The efficiency Coefficient of Ar and He are from Xueliang's calulations
HCO(+M)=H+CO(+M) 9.960E+16 -1.019 19896.0
LOW /1.800E+22 -2.420 19367./
TROE /0.855 3131 110 3570./
H2/2.0/ H2O/12.0/ CO/1.50/ CO2/3.0/ AR/0.59/ N2/1.0/ HE/0.78/ CH2O/4.0/
! Timonen et al J. Phys. Chem. 1988
HCO+O2<=>CO+HO2 7.578E+12 -0.000 406.
! Friedrichs et al, Physical Chemistry and Chemical Physics (2002), Vol. 4, pp.5778-5788
HCO+H<=>CO+H2 1.100E+14 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
HCO+O<=>CO+OH 3.020E+13 0.000 0.0
HCO+O<=>CO2+H 3.000E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
HCO+OH<=>CO+H2O 3.020E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
! Branching ratio of 1:1 applied
HCO+HO2=>CO2+H+OH 1.500E+13 0.000 0.0
HCO+HO2<=>CO+H2O2 1.500E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
! Forgeteg et al. (International Journal of Chemical Kinetics (1979) Vol. 11, pp. 219-) suggested a branching ratio k1/k2 of ~2
HCO+HCO<=>CH2O+CO 2.000E+13 0.000 0.0
HCO+HCO=>H2+CO+CO 1.000E+13 0.000 0.0
! Vasudevan et al., Proceedings of the Combustion Institute (2007) Vol. 31, pp. 175-183
!CH2O+O2<=>HCO+HO2 2.150E+14 0.000 43004.0
!New fit of Baldwin, Michael and Vasudevan data
!CH2O+O2<=>HCO+HO2 1.450E+10 1.25 39498.0
CH2O+O2<=>HCO+HO2 1.00E+14 0.00 39998.0
! The high pressure limit is from Troe, Journal of Physical Chemistry A (2005) Vol. 109, pp. 8320-8328
! The low pressure limit is from Troe, Journal of Physical Chemistry A (2007) Vol. 111, pp. 3862-3867
! The rate constants published by Troe are for Argon as a bath gas.
! The pre-exponential factor has been scaled by 1.15 in order to set Nitrogen as the bath gas.
! The Collision efficicency are taken From Li et al., Int. J. Chem. Kin. (2007) Vol. 37, pp. 109-136
CH2O(+M)<=>CO+H2(+M) 1.230E+14 0.000 82935.
LOW/3.100E+45 -8.000 97514.0 /
H2/2.00/ H2O/12.0/ AR/0.7/ CO/1.50/ CO2/3.80/ CH4/2.00/
! The high pressure limit is from Troe, Journal of Physical Chemistry A (2005) Vol. 109, pp. 8320-8328
! The low pressure limit is from Troe, Journal of Physical Chemistry A (2007) Vol. 111, pp. 3862-3867
! The rate constants published by Troe are for Argon as a bath gas.
! The pre-exponential factor has been scaled by 1.15 in order to set Nitrogen as the bath gas.
! The Collision efficicency are taken From Li et al., Int. J. Chem. Kin. (2007) Vol. 37, pp. 109-136
CH2O(+M)<=>HCO+H(+M) 8.360E+17 -0.500 89149.0
LOW/3.000E+39 -6.300 99904.0 /
H2/2.00/ H2O/12.0/ AR/0.7/ CO/1.50/ CO2/3.80/ CH4/2.00/
! Vasudevan et al., International Journal of Chemical Kinetic (2005) Vol. 37, pp. 98-
CH2O+OH<=>HCO+H2O 7.820E+07 1.630 -1055.0
PLOG / +1.0000000E+000 7.820E+07 1.630 -1055.0 /
PLOG / +1.0000000E+001 7.820E+07 1.630 -1055.0 /
DUPLICATE
CH2O+OH<=>HCO+H2O -2.587E+11 0.692 9370.9
PLOG / +1.0000000E+000 -2.587E+11 0.692 9370.9 /
PLOG / +1.0000000E+001 -2.737E+11 0.679 9904/
DUPLICATE
CH2O+OH<=>H+CO+H2O 2.587E+11 0.692 9370.9
PLOG / +1.0000000E+000 2.587E+11 0.692 9370.9 /
PLOG / +1.0000000E+001 2.737E+11 0.679 9904/
! Irdam et al., International Journal of Chemical Kinetic (1993) Vol. 25, pp. 285-303 HCO prompt dissociation
! Friedrichs et al. (International Journal of Chemical Kinetic (2002) Vol.34, pp. 374-) confirmed this number
CH2O+H<=>HCO+H2 5.860E+03 3.130 1514.0
PLOG / +1.0000000E+000 5.860E+03 3.130 1514.0 /
PLOG / +1.0000000E+001 5.860E+03 3.130 1514.0 /
DUPLICATE
CH2O+H<=>HCO+H2 -5.109E+07 2.182 11528
PLOG / +1.0000000E+000 -5.109E+07 2.182 11528 /
PLOG / +1.0000000E+001 -1.16E+09 1.812 13167 /
DUPLICATE
CH2O+H<=>H+CO+H2 5.109E+07 2.182 11528
PLOG / +1.0000000E+000 5.109E+07 2.182 11528 /
PLOG / +1.0000000E+001 1.16E+09 1.812 13167 /
! Hessler, J.P. ; Du, Hong [1] ; Ogren, P.J. High-temperature study of O + H2CO = OH + HCO
! Conference: 207. spring national meeting of the American Chemical Society (ACS),San Diego, CA (United States),13-18 Mar 1994; Other Information: PBD: [1994]
CH2O+O<=>HCO+OH 1.560E+08 1.670 1770.
PLOG / +1.0000000E+000 1.560E+08 1.670 1770. /
PLOG / +1.0000000E+001 1.560E+08 1.670 1770. /
DUPLICATE
CH2O+O<=>HCO+OH -9.338E+17 -0.803 21684.
PLOG / +1.0000000E+000 -9.338E+17 -0.803 21684. /
PLOG / +1.0000000E+001 -1.973E+18 -0.882 22607 /
DUPLICATE
CH2O+O<=>H+CO+OH 9.338E+17 -0.803 21684.
PLOG / +1.0000000E+000 9.338E+17 -0.803 21684. /
PLOG / +1.0000000E+001 1.973E+18 -0.882 22607 /
! Calculation data
!CH2O+HO2<=>HCO+H2O2 1.884E+04 2.700 11520.
CH2O+HO2<=>HCO+H2O2 5.451E+00 3.720 9072.8
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! HCOH RADICAL REACTION SET !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Estimation
HCOH+O=>CO+H2O 8.00E+13 0.000 0.0
HCOH+OH=>HCO+H2O 3.00E+13 0.000 0.0
HCOH+H<=>HCO+H2 3.00E+13 0.000 0.0
HCOH+H<=>CH2O+H 3.00E+13 0.000 0.0
HCOH+O2=HO2+HCO 1.00E+13 0.000 0.0
HCOH(+M)=HCO+H(+M) 4.49E+10 1.050 46738
LOW /5.46E+29 -3.980 50083.4/
TROE/ 0.571 2843.2 289.6 12522.7/
H2/2.0/ H2O/6.0/ CO/1.50/ CO2/3.0/ AR/1.0/ C2H2/3.0/ O2/1.20/ N2/1.00/ CH4/2.0/ HE/1.0/
!*********************************************************************************
! !
! C mechanism-HPMECH !
! !
!*********************************************************************************
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! CARBON ATOM C REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
C+OH<=>CO+H 5.000E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C+O2<=>CO+O 6.624E+13 0.000 635.9
!*********************************************************************************
! !
! CH mechanism-HPMECH !
! !
!*********************************************************************************
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH+H<=>C+H2 1.200E+14 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH+O<=>CO+H 3.974E+13 0.000 0.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
CH+OH<=>HCO+H 3.000E+13 0.000 0.0
! Huang et al. (Journal of Physical Chemistry A (2002) Vol. 106, pp. 5490-5497) calculated the PES of the CH+O2 reactions. However, they only find the CO+OH and CO2+H channels.
! Rohrig et al. reported an overall experimental rate constant of 1.00 x 10^14 cm^3.mol^-1.K^-1 for T btween 2200-2600K
! Berman et al. (Symposium International on Combustion (1982) Vol. 19, pp. 73-) reported a rate of 3.25 x 10^13 cm^3.mol^-1.K^-1 for T between 300-700K
! Taatjes (Journal of Physical Chemistry (1996) Vol. 100, pp. 17840-) reported a rate of 3.37 x 10^14 x T^-0.48 cm^3.mol^-1.K^-1 for T between 20-300K
! Least square fit was performed on all these data, and obtained the overall expression 3.3 x 10^10 x T^1.008 x EXP(489.9/RT) cm^3.mol^-1.K^-1
CH+O2<=>CO2+H 9.900E+09 1.008 -489.9
CH+O2<=>CO+OH 6.600E+09 1.008 -489.9
CH+O2<=>HCO+O 6.600E+09 1.008 -489.9
CH+O2=>CO+O+H 9.900E+09 1.008 -489.9
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH+H2O<=>H+CH2O 4.577E+16 -1.420 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH+CO2<=>HCO+CO 6.383E+07 1.510 -715.4
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH+CH2O<=>H+CH2CO 9.635E+13 0.000 -516.7
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
! Low pressure limit scaled by 1.40 to set N2 as the main bath gas
CH+CO(+M)<=>HCCO(+M) 3.794E+00 2.500 0.0
LOW / 1.463E+15 -0.400 0.0 /
TROE / 0.600 10.0 1.0E+07 1.0E+06 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
!*********************************************************************************
! !
! CH2 mechanism-HPMECH !
! !
!*********************************************************************************
! Triplet methylene
! Kiefer and Kumaran, Journal of Physical Chemistry (1993) Vol. 97, pp. 414-420
CH2+M=>C+H2+M 1.148E+14 0.000 55820.0
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
CH2+H<=>CH+H2 3.118E+13 0.000 -1341.
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH2+O=>CO+H+H 1.228E+14 0.000 536.5
CH2+O<=>CO+H2 8.190E+13 0.000 536.5
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 8699-8707
CH2+OH<=>CH+H2O 8.630E+05 2.019 6776.0
CH2+OH<=>CH2O+H 2.860E+13 0.123 -162.0
! Lee et al., Journal of Physical Chemistry A (2012) Vol. 116, pp. 9245-9256
! The overall rate constant is 1.650E+13 x EXP(-874/T)
! Complex system with few experimental measurements
! The branching ratio between all the different channels is not well established.
! Blitz et al. (Z. Phys. Chem. (2011) Vol. 225, pp. 957?67) determined the following
! branching ratios at 298 K : CO+OH+H 32%, CO2+H+H 23%, CO2+H2 21%, CH2O+O 18%, CO+H2O 6%
! whereas Lee et al. determined at T about 1935 K the following
! branching ratios: CO+OH+H and CO2+H+H 58%, O+CH2O 23%, CO2+H2 and CO+H2O 19%
! Temperature dependence was derived from those two temperatures and applied to the overall rate constant.
CH2+O2=>CO+OH+H 5.673E+12 0.000 1779.2
CH2+O2=>CO2+H+H 3.991E+12 0.000 1766.6
CH2+O2<=>CO2+H2 3.968E+12 0.000 1908.4
CH2+O2<=>CH2O+O 2.328E+12 0.000 1501.3
CH2+O2<=>CO+H2O 6.130E+11 0.000 1453.0
! Lu et al., Journal of Physical Chemistry A (2010) Vol. 114, pp. 5493-5502
CH2+H2<=>H+CH3 4.408E+05 2.300 7350.7
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2+HO2<=>OH+CH2O 2.000E+13 0.000 0.0
! Wang et al., Theoretical Chemistry AcCOunts (2006) Vol. 115, pp. 205-211
CH2+CH2O<=>CH3+HCO 7.407E-02 4.210 1623.9
! Braun et al., Journal of Chemical Physics (1981) Vol. 56, pp. 355-
CH2+CH<=>H+C2H2 4.000E+13 0.000 0.0
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 8699-8707
! The overall rate constant is 8.867E+13 x T^0.002 x EXP(-4.5/T)
! The branching ratio between the two channels was caluclated as C2H2+2H/C2H2+H2 4/1
CH2+CH2<=>C2H2+2H 7.094E+13 0.002 8.9
CH2+CH2<=>C2H2+H2 1.773E+13 0.002 8.9
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2+CO2<=>CH2O+CO 2.350E+10 0.000 0.0
!! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/ not important, just used to complete the reaction set
CH2+CO(+M)=CH2CO(+M) 8.10E+11 0.50 4510.
LOW /2.69E+33 -5.11 7095./
TROE/ 0.5907 275.0 1226.00 5185.00 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.8/
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Singlet methylene !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! K. L. Gannon, M. A. Blitz, T. Kovács, M. J. Pilling, and P. W. Seakins J. Chem. Phys. 132, 024302(2010)
CH2(S)+HE<=>CH2+HE 5.37E+11 0.52 781.
CH2(S)+AR<=>CH2+AR 1.15E+09 1.35 -393.
CH2(S)+N2<=>CH2+N2 1.10E+10 1.13 -280.
CH2(S)+H2<=>CH2+H2 1.07E+12 0.52 781.
CH2(S)+O2<=>CH2+O2 1.10E+10 1.13 -280.
CH2(S)+CO<=>CH2+CO 1.10E+10 1.13 -280.
CH2(S)+H2O<=>CH2+H2O 5.56E+10 1.05 -274.
CH2(S)+CO2<=>CH2+CO2 2.78E+10 1.05 -274.
CH2(S)+C2H2<=>CH2+C2H2 0.80E+15 -0.57 -4.85 !! Pilling and Harding 20%
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH2(S)+C2H4<=>CH2+C2H4 1.144E+13 0.000 -556.4
CH2(S)+CH4<=>CH2+CH4 1.867E+12 0.000 -496.8
CH2(S)+M<=>CH2+M 1.200E+13 0.000 0.0
HE/0.0/ AR/0.0/ N2/0.0/ H2/0.0/ O2/0.0/ H2O/0.0/ CO2/0.0/ CH4/0.0/
C2H2/0.0/ C2H4/0.0/ CO/0.0/
!!==================================== above energy transfer==================================
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2(S)+H<=>CH+H2 3.000E+13 0.000 0.0
! estimated
CH2(S)+O<=>H+CO+H 4.505E+13 0.000 0.0
CH2(S)+O<=>CO+H2 4.505E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2(S)+OH<=>CH2O+H 3.010E+13 0.000 0.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
CH2(S)+O2=>CO+OH+H 2.800E+13 0.000 0.0
CH2(S)+O2=>CO+H2O 1.200E+13 0.000 0.0
! Gannon et al., Journal of Physical Chemistry A (2008) Vol. 112, pp. 9575-9583
CH2(S)+H2<=>CH3+H 6.311E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2(S)+HO2<=>CH2O+OH 3.010E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2(S)+H2O2<=>CH3O+OH 3.010E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2(S)+CO2<=>CH2O+CO 3.000E+12 0.000 0.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
! This reaction is known to be fast. Need better references
CH2(S)+H2O<=>CH2O+H2 6.820E+10 0.250 -935.0
!*********************************************************************************
! !
! HCOOH mechanism-HPMECH !
! !
!*********************************************************************************
! Veyret et al., Int, J. Chem. Kin. (1984) Vol. 16, pp. 1599-1608
!HOCH2O<=>HOCHO+H 1.000E+14 0.000 14900.0
! The decomposition reactions of Formic Acid HOCHO have been treated with a Quantum RRK treatment.
! High Pressure Limit: Chang et al., J. Phys. Chem. A (2007) Vol. 111, pp. 6789-6797
!HOCHO(+M)<=>CO+H2O(+M) 7.490E+14 0.000 68710.0
!LOW / 7.509E+35 -5.141 75378.6 /
!TROE / 0.658 3.9995E+06 18.20 6.2394E+10 /
!AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/2.0/ CO2/3.0/ C2H6/3.0/
!CH3OCHO/3.0/ CH3OH/3.0/
! High Pressure Limit: Chang et al., J. Phys. Chem. A (2007) Vol. 111, pp. 6789-6797
!HOCHO(+M)<=>CO2+H2(+M) 4.460E+13 0.000 68240.0
!LOW / 3.794E+36 -5.599 73824.6 /
!TROE / 0.832 6.3888E+07 15.60 5.1116E+10 /
!AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/2.0/ CO2/3.0/ C2H6/3.0/
!CH3OCHO/3.0/ CH3OH/3.0/
! Galano et al., J. Phys. Chem. A (2002) Vol. 106, pp. 9520-9528
!HOCHO+OH<=>H2O+OCHO 1.370E+10 0.000 -1562.0
!HOCHO+OH<=>H2O+HOCO 5.932E+11 0.000 2059.0
! Healy et al.
!HOCHO+HO2<=>OCHO+H2O2 2.549E+12 0.040 34470.0
!HOCHO+HO2<=>HOCO+H2O2 1.000E+12 0.000 11920.0
! Healy et al.
!HOCHO+O<=>HOCO+OH 1.770E+18 -1.900 2975.0
! Healy et al.
!HOCHO+H<=>OCHO+H2 4.240E+06 2.100 4868.0
!HOCHO+H<=>HOCO+H2 6.030E+13 -0.350 2988.0
! Healy et al.
!HOCHO+CH3<=>HOCO+CH4 3.900E-07 5.800 2200.0
! Healy et al.
!HOCHO+HCO<=>CH2O+OCHO 8.584E+11 0.040 26750.0
!HOCHO+O2<=>OCHO+HO2 4.101E+12 -0.308 59880.0
!*********************************************************************************
! !
! CH3 mechanism-HPMECH !
! !
!*********************************************************************************
! Lim and Michael, Symposium International on Combustion, 1994, Vol. 25, pp. 713-719
! Nitrogen set as the bath gas
! Efficiencies taken from GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
CH3+M=>CH2+H+M 4.030E+15 0.000 84468.0
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/ HE/0.70/ CH3OH/4.0/
! Lim and Michael, Symposium International on Combustion, 1994, Vol. 25, pp. 713-719
! Nitrogen set as the bath gas
! Efficiencies taken from GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
CH3+M=>CH+H2+M 3.569E+15 0.000 81046.0
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/ HE/0.70/ CH3OH/4.0/
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3+O<=>CH2O+H 6.745E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3+O=>CO+H2+H 1.686E+13 0.000 0.0
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 3932-3950
CH3+OH<=>CH2+H2O 4.293E+04 2.568 3998.2
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 3932-3950
CH3+OH<=>CH2(S)+H2O 4.283E+15 -0.860 1887.5
PLOG / 0.001316 1.132E+14 -0.458 -496.2 /
PLOG / 0.013158 2.234E+14 -0.538 -220.4 /
PLOG / 0.131579 1.160E+15 -0.727 600.5 /
PLOG / 1.315789 4.283E+15 -0.860 1887.5 /
PLOG / 13.157895 4.385E+14 -0.539 2931.7 /
PLOG / 131.578947 6.091E+10 0.596 2922.8 /
CH3+OH<=>H2+CH2O 3.555E+12 -0.532 2042.3
PLOG / 0.001316 3.887E+09 0.254 -1220.7 /
PLOG / 0.013158 1.988E+10 0.060 -624.4 /
PLOG / 0.131579 2.815E+11 -0.250 498.3 /
PLOG / 1.315789 3.555E+12 -0.532 2042.3 /
PLOG / 13.157895 2.192E+12 -0.432 3415.4 /
PLOG / 131.578947 2.360E+09 0.453 3791.0 /
CH3+OH<=>H+CH2OH 1.006E+10 0.942 3295.0
PLOG / 0.001316 8.442E+09 0.963 3230.4 /
PLOG / 0.013158 8.442E+09 0.963 3230.4 /
PLOG / 0.131579 1.006E+10 0.942 3295.0 /
PLOG / 1.315789 5.601E+10 0.740 3971.0 /
PLOG / 13.157895 5.531E+11 0.486 5443.5 /
PLOG / 131.578947 2.525E+10 0.909 6402.1 /
CH3+OH<=>H+CH3O 7.926E+08 1.065 11859.0
PLOG / 0.001316 7.893E+08 1.065 11858.5 /
PLOG / 0.013158 7.893E+08 1.065 11858.5 /
PLOG / 0.131579 7.893E+08 1.065 11858.5 /
PLOG / 1.315789 7.926E+08 1.065 11859.0 /
PLOG / 13.157895 1.029E+11 1.034 11969.8/
PLOG / 131.578947 3.073E+11 0.922 12980.5 /
CH3+OH<=>H2+HCOH 6.533E+11 0.112 931.9
PLOG / 0.001316 1.210E+09 0.830 -2322.5 /
PLOG / 0.013158 6.397E+09 0.633 -1700.9 /
PLOG / 0.131579 8.000E+10 0.340 -564.6 /
PLOG / 1.315789 6.533E+11 0.112 931.9 /
PLOG / 13.157895 2.064E+11 0.295 2199.8 /
PLOG / 131.578947 9.402E+07 1.286 2423.8 /
! Srinivasan et al., Journal of Physical Chemistry A (2005) Vol. 109, pp. 7902-7914
CH3+O2<=>CH3O+O 7.546E+12 0.000 28320.0
! Srinivasan et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 11589-11591
CH3+O2<=>CH2O+OH 6.383E+11 0.000 13594.0
! Jasper et al., Proceeding of the Combustion Institute (2007) Vol. 32, pp. 279-286
CH3+HO2<=>CH3O+OH 1.000E+12 0.269 -687.5
! Jasper et al., Proceeding of the Combustion Institute (2007) Vol. 32, pp. 279-286
CH3+HO2<=>CH4+O2 1.189E+05 2.228 -3022.5
! Harding et al., Physical Chemistry Chemical Physics (2007) Vol. 9, pp. 4055-4070
HCO+CH3<=>CH4+CO 6.310E+16 -1.230 500.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH2O+CH3<=>HCO+CH4 3.190E+01 3.360 4312.0
! Miller and Bowman, Progress in Energy and Combustion Sciences (1989) Vol. 15, pp. 287-338
CH3+CH<=>H+C2H3 3.000E+13 0.000 0.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
! known to be fast reaction
CH3+CH2(S)<=>H+C2H4 1.200E+13 0.000 -570.0
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 8699-8707
CH3+CH2<=>H+C2H4 1.200E+15 -0.343 153.1
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
! Fast for sure
CH4+CH2(S)<=>CH3+CH3 1.867E+13 0.000 -496.8
!! Yang et al., J. Phys. Chem. A 113: 8318 (2009).
CH3+CH3(+M)=C2H6(+M) 8.878E+16 -1.16 774.5
LOW /3.741E+50 -9.93 7389./ ! k0
TROE /0.7548 158.0 32828. 46564. / ! Fcent
H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ AR/1.0/ CH4/3.0/ C2H6/4.5/ N2/1.50/
!! Lim, et al., Proc. Combust. Inst. 25: 713(1994)
! more direct measurement. smaller than Hanson group measurement
2CH3=H+C2H5 3.16E+13 0.00 14665.
!*********************************************************************************
! !
! CH3O mechanism-HPMECH !
! !
!*********************************************************************************
! The rate constant has been calculated by Stephen Klippenstein
! Troe fitting valid between 400 and 2000 K, 0.001 and 100 atm
! The Chaperon efficiency for Argon is derived from fitting of the Master-Equation results
CH3O(+M)<=>H+CH2O(+M) 1.320E+16 -0.588 26772.1
LOW / 1.326E+25 -2.981 22465.4 /
TROE / 0.1698 1.00E-09 807456.9 7029.4 /
H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ AR/0.67/ C2H6/3.00/ N2/1.00/ HE/0.8/
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
CH3O+H<=>CH2O+H2 3.500E+08 1.601 -708.6
Duplicate
CH3O+H<=>CH2O+H2 3.320E+03 2.316 -1815.2
Duplicate
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
CH3O+H<=>CH2(S)+H2O 3.280E+12 0.088 -152.6
! estimated
CH3O+O=OH+CH2O 8.000E+13 0.00 0.
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O+OH<=>CH2O+H2O 1.810E+13 0.000 0.0
! Wantuck et al., Journal of Physical Chemistry (1987) Vol. 91, pp. 4653-4655
CH3O+O2<=>CH2O+HO2 9.033E+13 0.000 11978.8
DUPLICATE
CH3O+O2<=>CH2O+HO2 2.168E+10 0.000 1748.7
DUPLICATE
! Mousavipour and Homayoon, Journal of Physical Chemistry A (2011) Vol. 115, pp. 3291?300
! There are three channels producing the set of products CH2O + H2O2
! The first rate constant is the sum of the two first channels (involving the intermediate product)
CH3O+HO2<=>CH2O+H2O2 1.420E+04 1.506 6295.3
Duplicate
CH3O+HO2<=>CH2O+H2O2 7.566E-23 10.670 25357.9
Duplicate
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
! New calculations!
CH3O+CO<=>CH3+CO2 1.570E+13 0.000 11804.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH3O+HCO<=>CH2O+CH2O 6.030E+12 0.000 0.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH3O+HCO<=>CH3OH+CO 9.040E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O+CH2<=>CH2O+CH3 1.810E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O+CH3<=>CH2O+CH4 2.410E+13 0.000 0.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH3O+CH3O<=>CH3OH+CH2O 2.000E+13 0.000 0.0
!! decreased by a factor of 3 since these rate wont be that fast
!*********************************************************************************
! !
! CH2OH mechanism-HPMECH !
! !
!*********************************************************************************
! The rate constant has been calculated by Stephen Klippenstein
! Troe fitting valid between 400 and 2000 K, 0.001 and 100 atm
! The Chaperon efficiency for Argon is derived from fitting of the Master-Equation results
CH2OH(+M)<=>H+CH2O(+M) 1.211E-02 4.680 32592.0
LOW / 1.924E+29 -4.037 33697.4 /
TROE / 0.1680 1.0E-09 3619.5 10985.0 /
H2/2.0/ H2O/6.0/ CO/1.5/ CO2/2.0/ CH4/2.0/ AR/0.665/ C2H6/3.0/ N2/1.0/
CH3OH/3.0/
! The rate constant has been calculated by Stephen Klippenstein
! Troe fitting valid between 300 and 2000 K, 0.001 and 100 atm
! The rate constant below is for Nitrogen as the bath gas
CH2OH<=>CH3O 3.797E+22 -4.681 35559.6
PLOG / 0.001 1.158E+18 -4.592 36016.8 /
PLOG / 0.010 3.810E+19 -4.628 35229.3 /
PLOG / 0.100 2.870E+21 -4.771 35111.7 /
PLOG / 1.000 3.797E+22 -4.681 35559.6 /
PLOG / 5.000 9.756E+22 -4.499 36133.6 /
PLOG / 10.000 1.449E+23 -4.416 36465.8 /
PLOG / 50.000 2.935E+23 -4.199 37365.2 /
PLOG / 100.000 2.423E+23 -4.046 37725.5 /
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
CH2OH+H<=>CH2O+H2 3.810E+06 1.870 134.0
Duplicate
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
! Chemically activated route
CH2OH+H<=>CH2O+H2 6.840E+03 2.281 -1394.9
Duplicate
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
CH2OH+H<=>CH2(S)+H2O 9.020E+09 0.870 -785.9
! Xu et al., Molecular Physics (2007) Vol. 105, pp. 2763-2776
CH2OH+H<=>CH3O+H 2.460E+07 1.595 7194.1
! Seetula et al., Chemical Physics Letters (1994) Vol. 224, pp. 533-538
! Temperature range is 300-508 K
CH2OH+O<=>CH2O+OH 6.564E+13 0.000 -693.2
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH2OH+OH<=>H2O+CH2O 2.40E+13 0.000 0.0
! Shocker et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 6622?627
CH2OH+O2<=>CH2O+HO2 1.08E+12 0.12 -594.2
! Mousavipour and Homayoon, Journal of Physical Chemistry A (2011) Vol. 115, pp. 3291?300
! There are two channels producing the set of products CH2O + H2O2
! The present rate constant is the sum of the two channels
CH2OH+HO2<=>CH2O+H2O2 1.222E+12 0.257 -689.4
! Mousavipour and Homayoon, Journal of Physical Chemistry A (2011) Vol. 115, pp. 3291?300
! CH2OH+HO2<=>HOCHO+H2O 3.600E+12 0.120 454.1
! Friedrichs et al., Int. J. Chem. Kin. (2004) Vol. 36, pp. 157-169
CH2OH+HCO<=>CH2O+CH2O 1.500E+13 0.000 0.0
CH2OH+HCO<=>CH3OH+CO 1.200E+13 0.000 0.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH2OH+CH2<=>OH+C2H4 2.410E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
! Scaled by 10
CH2OH+CH2<=>CH2O+CH3 1.210E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH2OH+CH3<=>CH2O+CH4 2.410E+12 0.000 0.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH2OH+CH3O<=>CH2O+CH3OH 2.400E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH2OH+CH2OH<=>CH2O+CH3OH 9.033E+12 0.000 0.0
!*********************************************************************************
! !
! CH4 mechanism-HPMECH !
! !
!*********************************************************************************
CH3+H(+M)=CH4(+M) 3.41E+14 0.00 291.95
LOW/8.87E+35 -5.52 4411.25/
TROE/0.419 3165.06 177.35 204926.14/
H2/3.0/ H2O/9.0/ CO/2.30/ CO2/4.0/ AR/1.0/ CH4/3.0/ C2H6/4.0/ N2/1.50/ HE/1.1/ CH3OH/6.0/ O2/1.5/
! Sutherland et al., International Journal of Chemical Kinetics (2001) Vol. 33, pp. 669-684
! Valid between 348 and 1950 K
CH4+H<=>CH3+H2 4.083E+03 3.156 8755.6
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH4+O<=>CH3+OH 4.396E+05 2.500 6577.6
! Srinivasan et al., Journal of Physical Chemistry A (2005) Vol. 109, pp. 1857-1863
CH4+OH<=>CH3+H2O 1.000E+06 2.180 2446.0
! Aguilera-Iparraguirre., Journal of Physical Chemistry A (2008) Vol. 112, pp. 7047-7054
CH4+HO2<=>CH3+H2O2 1.130E+01 3.740 21009.7
! Bohland et al., Berichte der Bunsengesellschaft für Physikalische Chemie (1985) Vol. 89, pp. 1110-1116
CH4+CH2<=>CH3+CH3 2.460E+06 2.000 8270.0
!*********************************************************************************
! !
! CH3OH mechanism-HPMECH !
! !
!*********************************************************************************
! Jasper et al., Journal of Physical Chemistry A (2007) Vol. 111, pp. 3932-3950
! The Troe expression of Jasper has been fitted to follow the Troe format used in Chemkin
! The low pressure limit has been scaled by 1.42=1/0.70 (2.652E+52 x 1.42 = 3.766E+52) to set N2 as the bath gas
! The efficiency coefficients are taken from Li et al.,
! Jasper Paper
CH3OH(+M)<=>CH3+OH(+M) 2.084E+18 -0.615 92549.9
LOW/ 3.789E+52 -9.547 105313.1 /
TROE/ 0.250 956.7 4213.7 9443.3 /
AR/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ CH3OH/3.0/
! Jasper Paper
CH3OH(+M)<=>CH2(S)+H2O(+M) 5.246E+18 -1.135 91160.8
LOW/ 2.308E+50 -9.145 99105.9 /
TROE/ 0.539 1538.8 3.4 13918.0 /
AR/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ CH3OH/3.0/
! Jasper Paper
! The present fitting is valid for pressures between 100 and 1000000 torr
! and temperatures between 750 and 3000 K
CH3OH(+M)<=>CH2O+H2(+M) 1.660E+12 0.199 89678.5
LOW/ 6.190E+25 -2.750 84971.1 /
TROE/ 0.014 737.2 740.2 206499.5 /
AR/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ CH3OH/3.0/
! Jasper Paper
! The present fitting is valid for pressures above 100 torr
! and temperatures between 750 and 3000 K
CH3OH(+M)<=>HCOH+H2(+M) 2.917E+07 1.950 85035.0
LOW/ 7.786E+37 -5.994 86236.9 /
TROE/ 0.686 1718.3 153.9 499615.0 /
AR/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ CH3OH/3.0/
! Jasper paper, Bath gas is Argon
! The present fitting is valid between 750 and 3000 K
CH3OH<=>CH2OH+H 4.089E+44 -9.428 107414.2 ! 1 atmosphere rate constant
PLOG / 0.000132 3.110E+34 -7.944 111085.7 /
PLOG / 0.001320 1.110E+37 -8.323 109174.3 /
PLOG / 0.013200 6.733E+38 -8.510 107101.1 /
PLOG / 0.132000 4.959E+41 -8.969 105978.8 /
PLOG / 1.320000 4.086E+44 -9.382 107251.7 /
PLOG / 13.200000 4.080E+45 -9.263 109268.3 /
PLOG / 132.000000 7.717E+43 -8.419 110568.1 /
PLOG / 13200.000000 1.638E+29 -3.838 105074.8 /
! Jasper paper, Bath gas is Argon
! The present fitting is valid between 750 and 3000 K
CH3OH<=>CH3O+H 3.068E+34 -7.332 116789.8 ! 1 atmosphere rate constant
PLOG / 0.000132 9.241E+28 -7.012 134030.3 /
PLOG / 0.001320 9.218E+28 -6.689 130040.2 /
PLOG / 0.013200 2.179E+30 -6.772 127194.7 /
PLOG / 0.132000 3.517E+31 -6.819 121849.3 /
PLOG / 1.320000 3.053E+34 -7.292 115732.5 /
PLOG / 13.200000 2.060E+39 -8.158 114301.0 /
PLOG / 132.000000 3.311E+42 -8.531 117206.4 /
PLOG / 13200.000000 5.484E+39 -6.946 123154.3 /
! Moses et al. (Klippenstein), The Astrophysical Journal (2011) Vol. 737, Paper 15.
! QCISD(T)/CBS//QCISD(T)/cc-pVTZ calculations were performed with the spin-restricted formalism
CH3OH+H<=>CH2OH+H2 6.564E+04 2.728 4451.3
CH3OH+H<=>CH3O+H2 4.107E+04 2.658 9226.6
! Moses et al. (Klippenstein), The Astrophysical Journal (2011) Vol. 737, Paper 15.
! QCISD(T)/CBS//QCISD(T)/cc-pVTZ calculations were performed with the spin-restricted formalism
CH3OH+H<=>CH3+H2O 2.957E+05 2.485 20627.0
! Lu et al., Journal of Chemical Physics (2005) Vol. 122, Paper No. 244314
! The overall rate constant was determined to be 1.650E+06 x T^2.25 x exp(-2980.8/RT)
! The branching ratio k(CH2OH)/ktotal was set to 0.99 at 300K, 0.95 at 1000K, and 0.90 at 2000K, and a 3-parameter fitting was applied.
CH3OH+O<=>CH2OH+OH 3.332E+06 2.146 3050.3
CH3OH+O<=>CH3O+OH 4.322E+02 3.050 3528.5
! The branching ratios is assumed to be temperature independent and set to be 90/10 CH2OH/CH3O
! The rate is from Hanson group recent paper. It agrees with MC Lin theory very well
CH3OH+OH<=>CH2OH+H2O 5.740E+04 2.620 -681.
CH3OH+OH<=>CH3O+H2O 0.574E+04 2.620 -681.
! Skodje et al., Journal of Physical Chemistry A (2010) Vol. 114, pp. 8286-8301
CH3OH+O2<=>CH2OH+HO2 3.580E+05 2.270 42736.0
! The reaction of methanol with the hydroperoxy radical to generate the hydroxymethyl radical is the most sensitive reaction
! in the methanol subset at the temperatures typically used in flow reactors.
! Li et al. estimated a rate of 3.98 x 1E+13 x EXP(-19400/RT) by fitting the flow reactor data.
! Altarawneh et al. ( Journal of Computational Chemistry A (2011) Vol. 32, pp. ) computed
! a rate of 3.26 x 1E+13 x EXP(-18282/RT), while Skodje et al (Journnal of Physical Chemistry A (2010) Vol. 114, pp. 8286-8301)
! published a rate equal to 2.28 x 1E-05 x T^5.06 x EXP(-10214/RT).
! The rate constant proposed by Skodje et al. is much smaller than the Li et al. rate
! Rate constants calculated by Alecu and Truhlar are herein adopted. They are of intermediate value between those of Li et al. and Skodje et al.
! They have been fitted in a double non-Arrenius expression between 150 and 3000 K.
! Alecu and Truhlar, Journal of Physical Chemistry A (2011) Vol. 115, pp. 14599-14611
CH3OH+HO2<=>CH3O+H2O2 2.368E+02 3.204 20558.3
duplicate
CH3OH+HO2<=>CH3O+H2O2 1.210E-02 4.157 16677.5
duplicate
CH3OH+HO2<=>CH2OH+H2O2 2.404E-01 4.086 12842.3
duplicate
CH3OH+HO2<=>CH2OH+H2O2 6.977E-10 6.172 7030.3
duplicate
! Johnson et al., Physical Chemistry Chemical Physics (2000) Vol. 2, pp. 2549-2553
! Assuming a branching ratio k(CH2OH)/k equal to 95%
CH3OH+CH<=>CH2+CH3O 4.522E+17 -1.930 0.0
CH3OH+CH<=>CH2+CH2OH 8.592E+18 -1.930 0.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH3OH+CH2<=>CH3+CH3O 1.443E+01 3.100 6935.0
CH3OH+CH2<=>CH3+CH2OH 3.192E+01 3.200 7174.0
! Alecu and Truhlar, Journal of Physical Chemistry A (2011) Vol. 115, pp. 14599-14611
! Rate constants calculated by Alecu and Truhlar are herein adopted.
! They have been fitted in a double non-Arrenius expression between 150 and 3000 K.
CH3OH+CH3<=>CH2OH+CH4 7.490E+00 3.493 7808.5
duplicate
CH3OH+CH3<=>CH2OH+CH4 2.079E-12 6.622 1603.2
duplicate
CH3OH+CH3<=>CH3O+CH4 6.475E+03 2.338 8761.0
duplicate
CH3OH+CH3<=>CH3O+CH4 8.513E-09 5.089 2844.2
duplicate
! Estimation should be close to true number
CH3OH+CH2(S)<=>C2H4+H2O 1.000E+13 0.000 0.0
CH3OH+CH2(S)<=>CH3+CH2OH 1.000E+14 0.000 0.0
!*********************************************************************************
! !
! CH3O2 mechanism-HPMECH !
! !
!*********************************************************************************
! Fernandez et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 4442-4449
CH3+O2(+M)<=>CH3O2(+M) 7.812E+09 0.900 0.0
LOW / 6.850E+24 -3.000 0.0 /
TROE / 0.6000 1000.0 70.0 1700.0 /
H2/2.0/ H2O/6.0/ CH4/3.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/ HE/0.70/ CH3OH/3.0/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O2+CH2O<=>CH3O2H+HCO 1.990E+12 0.000 11660.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH4+CH3O2<=>CH3+CH3O2H 1.810E+11 0.000 18480.0
! Tsang, Journal of Physical Chemical Reference Data (1987) Vol. 16, pp. 471-508
CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+12 0.000 13710.0
! Keiffer et al., Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics (1988) Vol. 84, pp. 505-514
CH3O2+CH3<=>CH3O+CH3O 5.080E+12 0.000 -1411.0
! Lightfoot et al., Atmospheric Environment Part A (1992) Vol. 26, pp. 1805-1961
CH3O2+HO2<=>CH3O2H+O2 2.470E+11 0.000 -1570.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3O2+CH3O2=>CH2O+CH3OH+O2 5.118E+09 -0.105 -2544.5
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3O2+CH3O2=>O2+CH3O+CH3O 1.257E+11 -0.097 -316.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O2+H<=>CH3O+OH 9.600E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O2+O<=>CH3O+O2 3.600E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3O2+OH<=>CH3OH+O2 6.000E+13 0.000 0.0
! Lightfoot et al., Journal of the Chemical Society, Faraday Transactions (1991) Vol. 87, pp. 3213-3220
CH3O2H<=>CH3O+OH 6.310E+14 0.000 42300.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
H2+CH3O2<=>H+CH3O2H 1.500E+14 0.000 26030.0
!!==================================================================================================================
!!=================================================C2 SPECIES=======================================================
!!==================================================================================================================
!*********************************************************************************
! !
! C2H mechanism-HPMECH !
! !
!*********************************************************************************
C2H+H(+M)=C2H2(+M) 1.00E+17 -1.00 0. ! GRI-Mech 3.0
LOW /3.75E+33 -4.80 1900./
TROE /0.6464 132 1315 5566/
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.8/
!! not important in most cases
!Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
C2H+O=CH+CO 6.00E+13 0.00 0. !
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H+OH<=>H+HCCO 2.000E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H+O2<=>HCO+CO 1.626E+14 -0.350 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H+H2<=>H+C2H2 2.108E+06 2.320 882.3
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H+HO2<=>HCCO+OH 1.806E+13 0.000 0.0
!Estimated not important, adding them may cause stiffness
!C2H+HCO=C2H2+CO 6.00E+13 0.00 0.0
!C2H+CH3=C3H3+H 5.00E+13 0.00 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H+CH4<=>CH3+C2H2 2.168E+10 0.940 651.8
! estimated
C2H+CH3OH=C2H2+CH2OH 6.03E+13 0.00 0.
C2H+CH3OH=C2H2+CH3O 1.21E+13 0.00 0.
!*********************************************************************************
! !
! C2O mechanism-HPMECH !
! !
!*********************************************************************************
! Miller and Melius, Combustion and Flame (1992) Vol. 91, pp. 21-
C2O+H<=>CH+CO 5.000E+13 0.000 0.0
C2O+O<=>CO+CO 5.000E+13 0.000 0.0
C2O+OH=>CO+CO+H 2.000E+13 0.000 0.0
C2O+O2=>CO+CO+O 2.000E+13 0.000 0.0
!*********************************************************************************
! !
! HCCO mechanism-HPMECH !
! !
!*********************************************************************************
! Klippenstein et al., Proceedings of the Combustion Institute (2002) Vol. 29, pp. 1209-
HCCO+O2=>CO2+CO+H 4.780E+12 -0.140 1150.0
HCCO+O2=>CO+CO+OH 1.910E+11 -0.020 1023.0
HCCO+O2=>O+CO+HCO 2.180E+02 2.690 3541.0
!
HCCO+OH<=>HCOH+CO 3.000E+13 0.000 0.0
PLOG / 0.010 2.769E+13 0.09 -20. /
PLOG / 0.010 -1.402E+15 -0.28 10792. /
PLOG / 0.100 2.769E+13 0.09 -20. /
PLOG / 0.100 -1.402E+15 -0.28 10792. /
PLOG / 1.000 2.769E+13 0.09 -20. /
PLOG / 1.000 -1.402E+15 -0.28 10792. /
PLOG / 10.000 5.677E+12 0.31 -232. /
PLOG / 10.000 -2.920E+11 0.72 5000. /
PLOG / 100.000 3.756E+13 0.05 70. /
PLOG / 100.000 -6.803E+13 0.10 10302. /
HCCO+OH<=>CH2O+CO 3.000E+13 0.000 0.0
PLOG / 0.010 3.768E+13 -0.06 156. /
PLOG / 0.010 -2.908E+15 -0.80 5071. /
PLOG / 0.100 3.768E+13 -0.06 156. /
PLOG / 0.100 -2.908E+15 -0.80 5071. /
PLOG / 1.000 3.768E+13 -0.06 156. /
PLOG / 1.000 -2.908E+15 -0.80 5071. /
PLOG / 10.000 2.095E+12 0.03 97. /
PLOG / 10.000 -1.577E+15 -0.72 4883. /
PLOG / 100.000 1.071E+13 0.11 52. /
PLOG / 100.000 -6.440E+17 -1.14 6914. /
HCCO+OH<=>CO+HCOH(T) 2.871E+12 0.370 -24.
HCOH(T)+M=HCOH+M 2.000E+13 0.000 0.0
!HCCO+OH<=>C2O+H2O 3.000E+13 0.000 0.0
HCCO+CH<=>C2H2+CO 5.000E+13 0.000 0.0
HCCO+CH2<=>C2H3+CO 3.000E+13 0.000 0.0
HCCO+HCCO=>C2H2+CO+CO 1.000E+13 0.000 0.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
HCCO+O=>H+CO+CO 7.038E+13 0.000 -223.4
HCCO+O<=>CH+CO2 2.951E+13 0.000 1112.8
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
HCCO+H<=>CH2(S)+CO 0.70E+14 0.000 0.0
!*********************************************************************************
! !
! C2H2 mechanism-HPMECH !
! !
!*********************************************************************************
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H2+O<=>CH2+CO 2.349E+08 1.400 2205.8
C2H2+O<=>HCCO+H 9.394E+08 1.400 2205.8
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
!O+C2H2<=>C2H+OH 4.600E+19 -1.400 2.895E+04
! Senosiain et al., Journal of Physical Chemistry A (2005) Vol. 109, pp. 6045-6055
C2H2+OH<=>C2H+H2O 2.632E+06 2.140 17062.1
! Senosiain et al., Journal of Physical Chemistry A (2005) Vol. 109, pp. 6045-6055
C2H2+OH<=>H+HCCOH 2.415E+06 2.000 12714.1
PLOG / 0.010 2.800E+05 2.280 12420.0 /
PLOG / 0.025 7.467E+05 2.160 12549.2 /
PLOG / 0.100 1.776E+06 2.040 12670.4 /
PLOG / 1.000 2.415E+06 2.000 12714.1 /
PLOG / 10.000 3.210E+06 1.970 12811.5 /
PLOG / 100.000 7.347E+06 1.890 13604.4 /
C2H2+OH<=>CH2CO+H 7.528E+06 1.550 2106.4
PLOG / 0.010 1.578E+03 2.560 -844.6 /
PLOG / 0.025 1.518E+04 2.280 -292.1 /
PLOG / 0.100 3.017E+05 1.920 598.1 /
PLOG / 1.000 7.528E+06 1.550 2106.4 /
PLOG / 10.000 5.101E+06 1.650 3400.1 /
PLOG / 100.000 1.457E+04 2.450 4477.2 /
C2H2+OH<=>CH3+CO 1.277E+09 0.730 2579.4
PLOG / 0.010 4.757E+05 1.680 -329.9 /
PLOG / 0.025 4.372E+06 1.400 226.5 /
PLOG / 0.100 7.648E+07 1.050 1114.8 /
PLOG / 1.000 1.277E+09 0.730 2579.4 /
PLOG / 10.000 4.312E+08 0.920 3735.9 /
PLOG / 100.000 8.250E+05 1.770 4697.7 /
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H2+O2<=>C2H+HO2 1.204E+13 0.000 74520.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H2+HO2<=>CH2CO+OH 6.022E+09 0.000 7948.8
! Thiesemann, H.; MacNamara, J.; Taatjes, C. A. J. Phys. Chem. A 1997, 101, 1881
C2H2+CH=C3H2+H 1.00E+14 0.00 0.
!88BOH/TEM; 86FRA/BHA
C2H2+CH2=C3H3+H 1.20E+13 0.00 6620.
!Daniela Polino, Stephen J Klippenstein, Lawrence B Harding, and Yuri Georgievski
! J. Phys. Chem. A, DOI: 10.1021/jp406246y
C2H2+CH2(S)=C3H3+H 3.97E+15 -0.57 -4.85 !
!! from USC Mech II
C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm
PLOG / 0.1 4.50E+06 1.86 11600.0/
PLOG / 1.0 2.56E+09 1.10 13644.0/
PLOG / 2.0 2.07E+10 0.85 14415.0/
PLOG / 5.0 2.51E+11 0.56 15453.0/
PLOG / 10.0 1.10E+12 0.39 16200.0/
PLOG / 100.0 2.10E+12 0.37 18100.0/
C2H2+CH3=aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm
PLOG / 0.1 2.40E+09 0.91 20700.0/
PLOG / 1.0 5.14E+09 0.86 22153.0/
PLOG / 2.0 1.33E+10 0.75 22811.0/
PLOG / 5.0 9.20E+10 0.54 23950.0/
PLOG / 10.0 5.10E+11 0.35 25000.0/
PLOG / 100.0 7.30E+12 0.11 28500.0/
C2H2+CH3=tC3H5 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm
PLOG / 0.1 6.80E+20 -4.16 18000.0 /
PLOG / 1.0 4.99E+22 -4.39 18850.0 /
PLOG / 2.0 6.00E+23 -4.60 19571.0/
PLOG / 5.0 7.31E+25 -5.06 21150.0/
PLOG / 10.0 9.30E+27 -5.55 22900.0/
PLOG / 100.0 3.80E+36 -7.58 31300.0/
C2H2+CH3=sC3H5 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm
PLOG / 0.1 1.40E+32 -7.14 10000.0/
PLOG / 1.0 3.20E+35 -7.76 13300.0/
PLOG / 10.0 2.40E+38 -8.21 17100.0/
PLOG / 100.0 1.40E+39 -8.06 20200.0/
C2H2+CH3=aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm
PLOG / 0.1 8.20E+53 -13.32 33200.0/
PLOG / 1.0 2.68E+53 -12.82 35730.0/
PLOG / 2.0 3.64E+52 -12.46 36127.0/
PLOG / 5.0 1.04E+51 -11.89 36476.0/
PLOG / 10.0 4.40E+49 -11.40 36700.0/
PLOG / 100.0 3.80E+44 -9.63 37600.0/
! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
! Pilling group said the yield of this channel is close to 1
C2H2+C2H=C4H2+H 9.00E+13 0.00 0.
!C2H2+C2H(+M)=nC4H3(+M) 8.300E+10 0.899 -363.00 !92WAN
!LOW /1.240E+31 -4.718 1871.00 /
!TROE /1.0 100. 5613. 13387. /
!H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/
!C2H2+C2H(+M)=iC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN
!LOW /1.240E+31 -4.718 1871.00 /
!TROE /1.0 100. 5613. 13387. /
!H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/
!===========H2CC chemistry=======
! Laskin and Wang, Chemical Physics Letters (1999) Vol. 303, pp. 43-49
! The rate constant is for Argon
! Wang et al., USC-Mech II, http://ignis.usc.edu/USC_Mech_II.htm, May 2007.
C2H2(+M)<=>H2CC(+M) 8.000E+14 -0.520 50750.0
LOW / 2.450E+15 -0.640 49700.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H2/2.50/ C2H4/2.50/
! Laskin and Wang, Chemical Physics Letters (1999) Vol. 303, pp. 43-49
! The rate constant is for Argon
! Wang et al., USC-Mech II, http://ignis.usc.edu/USC_Mech_II.htm, May 2007.
H2CC+O2<=>CH2+CO2 1.000E+13 0.000 0.0
H2CC+H<=>C2H2+H 1.000E+14 0.000 0.0
H2CC+OH<=>CH2CO+H 2.000E+13 0.000 0.0
H2CC+O<=>CH2+CO 1.000E+14 0.000 0.0
!*********************************************************************************
! !
! C2H2O mechanism-HPMECH !
! !
!*********************************************************************************
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 5772-
CH2CO+H<=>CH3+CO 1.500E+09 1.450 2780.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
!CH2CO+H<=>HCCO+H2 5.000E+13 0.000 8000.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH2CO+O<=>CH2+CO2 1.084E+12 0.000 1351.3
CH2CO+O<=>CH2O+CO 3.613E+11 0.000 1351.3
CH2CO+O<=>HCO+HCO 3.613E+11 0.000 1351.3
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
! Baoshan Wang has calculated the PES
CH2CO+OH<=>CH3+CO2 6.745E+11 0.000 -1013.0
CH2CO+OH<=>CH2OH+CO 1.012E+12 0.000 -1013.0
CH2CO+OH<=>HCCO+H2O 7.500E+12 0.000 2000.0
CH2(S)+CH2CO<=>C2H4+CO 1.200E+14 0.000 0.0
!estimated
H+HCCOH<=>H+CH2CO 6.000E+13 0.000 0.0
OH+HCCOH=H2O+HCCO 2.000E+13 0.000 0.0
O+HCCOH=HCCO+OH 8.000E+13 0.000 0.0
!*********************************************************************************
! !
! C2H3 mechanism-HPMECH !
! !
!*********************************************************************************
! Miller and Klippenstein, Physical Chemistry Chemical Physics (2004), Vol. 6, pp. 1192-1202
! The Centering factor is not expressed in the standard format. A fitting in the Chemkin format has been applied and is valid between 300 and 1600K.
H+C2H2(+M)=C2H3(+M) 1.71E+10 1.266 2709.
LOW /6.35E+31 -4.664 3780./
TROE/ 0.78784 -1.021E4 1.0E-30/
H2/2.4/ H2O/7.2/ CO/1.80/ CO2/3.6/ AR/1.0/ C2H2/3.6/ O2/1.20/ N2/1.20/ CH4/2.4/ HE/1.0/
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
H+C2H3(+M)=C2H4(+M) 6.08E+12 0.27 280.
LOW /1.40E+30 -3.86 3320./
TROE /0.782 207.5 2663 6095/
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.8/
! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
!Phys. Chem. Chem. Phys., 1999, 1, 989-997 recommend 9.0E+13 take the middle
C2H3+H=H2+C2H2 6.00E+13 0.00 0.
! Harding et al., Proceedings of the Combustion Institute (2005) Vol. 30, pp. 985
! The rate constant of the abstraction channel is estimated to be 10% of the adition channel
C2H3+O<=>CH2CO+H 1.030E+13 0.205 -848.5
C2H3+O<=>OH+C2H2 1.030E+12 0.205 -848.5
C2H3+O2=C2H3O2 4.07E+27 -4.67 5222.0
PLOG/1.000E-02 1.55E+24 -5.45 9662.0/
PLOG/1.000E-02 1.78E-09 4.15 -4707.0/ ! fit btw. 400 and 1250 K with MAE of 0.4%, 1.2%
PLOG/1.000E-01 3.48E+56 -15.01 19160.0/
PLOG/1.000E-01 2.36E+22 -4.52 2839.0/ ! fit btw. 400 and 1350 K with MAE of 0.2%, 0.5%
PLOG/3.160E-01 1.25E+64 -16.97 21290.0/
PLOG/3.160E-01 2.00E+26 -5.43 2725.0/ ! fit btw. 400 and 1450 K with MAE of 0.2%, 0.6%
PLOG/1.000E+00 3.34E+61 -15.79 20150.0/
PLOG/1.000E+00 6.13E+28 -5.89 3154.0/ ! fit btw. 400 and 1550 K with MAE of 0.2%, 1.1%
PLOG/3.160E+00 7.34E+53 -13.11 17300.0/
PLOG/3.160E+00 2.14E+29 -5.80 3520.0/ ! fit btw. 400 and 1650 K with MAE of 0.3%, 1.5%
PLOG/1.000E+01 4.16E+48 -11.21 16000.0/
PLOG/1.000E+01 3.48E+28 -5.37 3636.0/ ! fit btw. 400 and 1750 K with MAE of 0.4%, 1.9%
PLOG/3.160E+01 2.33E+43 -9.38 14810.0/
PLOG/3.160E+01 3.32E+27 -4.95 3610.0/ ! fit btw. 400 and 1900 K with MAE of 0.6%, 2.5%
PLOG/1.000E+02 3.41E+39 -8.04 14360.0/
PLOG/1.000E+02 1.03E+27 -4.72 3680.0/ ! fit btw. 400 and 2100 K with MAE of 0.9%, 3.1%
C2H3+O2=CH2CHO+O 1.60E+12 0.15 4205.0
PLOG/1.000E-02 7.16E+20 -2.67 6742.0/
PLOG/1.000E-02 1.24E+10 0.62 -277.6/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2%
PLOG/1.000E-01 7.02E+20 -2.67 6713.0/
PLOG/1.000E-01 1.29E+10 0.62 -247.7/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2%
PLOG/3.160E-01 8.97E+20 -2.70 6724.0/
PLOG/3.160E-01 1.51E+10 0.60 -162.5/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2%
PLOG/1.000E+00 6.45E+20 -2.65 6489.0/
PLOG/1.000E+00 1.84E+10 0.58 38.4/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2%
PLOG/3.160E+00 4.09E+20 -2.53 6406.0/
PLOG/3.160E+00 8.86E+09 0.67 248.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.1%
PLOG/1.000E+01 1.60E+23 -3.22 8697.0/
PLOG/1.000E+01 6.67E+09 0.72 778.1/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3%
PLOG/3.160E+01 2.85E+25 -3.77 11530.0/
PLOG/3.160E+01 1.43E+09 0.92 1219.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9%
PLOG/1.000E+02 9.28E+25 -3.80 13910.0/
PLOG/1.000E+02 7.14E+07 1.28 1401.0/ ! fit btw. 400 and 2200 K with MAE of 0.7%, 2.3%
C2H3+O2=C2H2+HO2 6.49E+06 1.50 5218.0
PLOG/1.000E-02 1.08E+07 1.28 3322.0/
PLOG/1.000E-02 4.76E+01 2.75 -796.4/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1%
PLOG/1.000E-01 7.75E+06 1.33 3216.0/
PLOG/1.000E-01 5.16E+01 2.73 -768.3/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1%
PLOG/3.160E-01 1.21E+07 1.27 3311.0/
PLOG/3.160E-01 5.55E+01 2.73 -658.5/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1%
PLOG/1.000E+00 2.15E+07 1.19 3367.0/
PLOG/1.000E+00 4.60E+01 2.76 -492.8/ ! fit btw. 400 and 2200 K with MAE of 0.0%, 0.1%
PLOG/3.160E+00 1.13E+08 1.00 3695.0/
PLOG/3.160E+00 3.75E+00 3.07 -601.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2%
PLOG/1.000E+01 1.31E+11 0.12 5872.0/
PLOG/1.000E+01 5.48E+00 3.07 85.7/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3%
PLOG/3.160E+01 1.19E+09 0.82 5617.0/
PLOG/3.160E+01 4.47E+08 -0.00 955.0/ ! fit btw. 400 and 2200 K with MAE of 0.8%, 1.7%
PLOG/1.000E+02 1.06E+17 -1.45 12230.0/
PLOG/1.000E+02 2.02E+01 2.94 1847.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9%
C2H3+O2=OCHCHO+H 3.08E+12 -0.26 3277.0
PLOG/1.000E-02 4.79E+14 -1.03 912.0/
PLOG/1.000E-02 2.80E-04 4.04 -7019.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E-01 5.03E+14 -1.04 922.5/
PLOG/1.000E-01 3.45E-04 4.01 -6978.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/3.160E-01 6.43E+14 -1.07 982.9/
PLOG/3.160E-01 9.73E-04 3.89 -6768.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E+00 3.73E+15 -1.29 1441.0/
PLOG/1.000E+00 4.98E-01 3.15 -5496.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.6%
PLOG/3.160E+00 2.44E+18 -2.13 3234.0/
PLOG/3.160E+00 1.34E+05 1.67 -2931.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.8%
PLOG/1.000E+01 1.30E+15 -1.09 2393.0/
PLOG/1.000E+01 4.50E+15 -3.08 -4836.0/ ! fit btw. 400 and 2200 K with MAE of 1.5%, 3.6%
PLOG/3.160E+01 3.57E+33 -6.50 14910.0/
PLOG/3.160E+01 3.84E+10 0.22 941.3/ ! fit btw. 400 and 2200 K with MAE of 0.6%, 2.1%
PLOG/1.000E+02 3.28E+31 -5.76 16250.0/
PLOG/1.000E+02 2.75E+08 0.83 857.6/ ! fit btw. 400 and 2200 K with MAE of 1.0%, 4.0%
C2H3+O2=CH2O+HCO 1.29E+16 -1.13 3791.0
PLOG/1.000E-02 2.77E+36 -7.60 12640.0/
PLOG/1.000E-02 5.04E+15 -1.28 515.3/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E-01 2.70E+36 -7.60 12610.0/
PLOG/1.000E-01 5.10E+15 -1.28 513.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/3.160E-01 2.17E+36 -7.57 12490.0/
PLOG/3.160E-01 5.34E+15 -1.29 520.6/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E+00 3.03E+35 -7.32 11820.0/
PLOG/1.000E+00 6.75E+15 -1.31 645.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7%
PLOG/3.160E+00 1.59E+36 -7.47 12460.0/
PLOG/3.160E+00 1.05E+16 -1.36 1066.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.5%
PLOG/1.000E+01 5.76E+35 -7.20 13430.0/
PLOG/1.000E+01 2.84E+15 -1.18 1429.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.9%
PLOG/3.160E+01 3.54E+20 -2.57 5578.0/
PLOG/3.160E+01 1.14E+69 -19.23 14760.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.9%
PLOG/1.000E+02 3.03E+33 -6.28 16000.0/
PLOG/1.000E+02 4.68E+10 0.19 830.6/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.8%
C2H3+O2=CH2O+H+CO 1.29E+16 -1.13 3791.0
PLOG/1.000E-02 6.47E+36 -7.60 12640.0/
PLOG/1.000E-02 1.18E+16 -1.28 515.3/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E-01 6.29E+36 -7.60 12610.0/
PLOG/1.000E-01 1.19E+16 -1.28 513.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/3.160E-01 5.05E+36 -7.57 12490.0/
PLOG/3.160E-01 1.25E+16 -1.29 520.6/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.6%
PLOG/1.000E+00 7.07E+35 -7.32 11820.0/
PLOG/1.000E+00 1.58E+16 -1.31 645.7/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.7%
PLOG/3.160E+00 3.72E+36 -7.47 12460.0/
PLOG/3.160E+00 2.44E+16 -1.36 1066.0/ ! fit btw. 400 and 2200 K with MAE of 0.2%, 0.5%
PLOG/1.000E+01 1.34E+36 -7.20 13430.0/
PLOG/1.000E+01 6.64E+15 -1.18 1429.0/ ! fit btw. 400 and 2200 K with MAE of 0.4%, 1.9%
PLOG/3.160E+01 8.26E+20 -2.57 5578.0/
PLOG/3.160E+01 2.66E+69 -19.23 14760.0/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 3.9%
PLOG/1.000E+02 7.07E+33 -6.28 16000.0/
PLOG/1.000E+02 1.09E+11 0.19 830.6/ ! fit btw. 400 and 2200 K with MAE of 1.8%, 6.8%
C2H3O2=CH2O+HCO 1.19E+20 -2.29 30170.0
PLOG/1.000E-02 1.66E+174 -55.52 60320.0/
PLOG/1.000E-02 2.27E+35 -7.97 31280.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0%
PLOG/1.000E-01 9.03E+66 -17.25 48120.0/
PLOG/1.000E-01 2.08E+26 -4.96 28780.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1%
PLOG/3.160E-01 1.82E+43 -9.87 37960.0/
PLOG/3.160E-01 1.45E+20 -3.08 26630.0/ ! fit btw. 400 and 1450 K with MAE of 1.0%, 1.8%
PLOG/1.000E+00 8.64E+33 -6.88 34370.0/
PLOG/1.000E+00 1.06E+130 -39.38 54700.0/ ! fit btw. 400 and 1550 K with MAE of 1.2%, 3.2%
PLOG/3.160E+00 7.29E+171 -43.53 191900.0/
PLOG/3.160E+00 2.35E+34 -6.87 35700.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 4.4%
PLOG/1.000E+01 1.03E+32 -6.06 35500.0/
PLOG/1.000E+01 2.18E+175 -53.78 68500.0/ ! fit btw. 450 and 1750 K with MAE of 2.6%, 13.6%
PLOG/3.160E+01 1.85E+34 -6.57 38510.0/
PLOG/3.160E+01 1.07E+185 -54.22 88990.0/ ! fit btw. 550 and 1900 K with MAE of 2.0%, 5.4%
PLOG/1.000E+02 5.70E+29 -5.19 36800.0/
PLOG/1.000E+02 4.68E+02 1.81 18100.0/ ! fit btw. 400 and 2100 K with MAE of 4.6%, 10.6%
C2H3O2=CH2O+H+CO 1.19E+20 -2.29 30170.0
PLOG/1.000E-02 3.88E+174 -55.52 60320.0/
PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ ! fit btw. 400 and 1250 K with MAE of 1.5%, 4.0%
PLOG/1.000E-01 2.11E+67 -17.25 48120.0/
PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ ! fit btw. 400 and 1350 K with MAE of 0.4%, 1.1%
PLOG/3.160E-01 4.26E+43 -9.87 37960.0/
PLOG/3.160E-01 3.37E+20 -3.08 26630.0/ ! fit btw. 400 and 1450 K with MAE of 1.0%, 1.8%
PLOG/1.000E+00 2.02E+34 -6.88 34370.0/
PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ ! fit btw. 400 and 1550 K with MAE of 1.2%, 3.2%
PLOG/3.160E+00 1.70E+172 -43.53 191900.0/
PLOG/3.160E+00 5.49E+34 -6.87 35700.0/ ! fit btw. 550 and 1650 K with MAE of 0.9%, 4.4%
PLOG/1.000E+01 2.40E+32 -6.06 35500.0/
PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ ! fit btw. 450 and 1750 K with MAE of 2.6%, 13.6%
PLOG/3.160E+01 4.32E+34 -6.57 38510.0/
PLOG/3.160E+01 2.49E+185 -54.22 88990.0/ ! fit btw. 550 and 1900 K with MAE of 2.0%, 5.4%
PLOG/1.000E+02 1.33E+30 -5.19 36800.0/
PLOG/1.000E+02 1.09E+03 1.81 18100.0/ ! fit btw. 400 and 2100 K with MAE of 4.6%, 10.6%
H+C2H3O2=CH2CHO+OH 6.00E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H3+OH<=>C2H2+H2O 3.011E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H3+OH<=>CH2CHO+H 3.011E+13 0.000 0.0
! Wang et al., USC-Mech II, http://ignis.usc.edu/USC_Mech_II.htm, May 2007.
C2H3+HO2<=>CH2CHO+OH 1.000E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H3+CH2O<=>C2H4+HCO 5.420E+03 2.810 5862.2
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
!! too fast decrease by a factor of 8
C2H3+HCO<=>C2H4+CO 1.033E+13 0.000 0.0
!estimated
C2H3+CH2=CH3+C2H2 2.00E+13 0.00 0.
! J. Phys. Chem. A 2002, 106, 6952-6966
C2H3+CH3=C2H2+CH4 9.00E+12 0.000 -770.
!Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
C2H3+CH3(+M)=C3H6(+M) 2.50E+13 0.000 0.00
LOW / 4.270E+58 -11.940 9769.80 /
TROE / 0.175 1340.6 60000.0 10139.8 /
H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ HE/0.7/
! There is a paper need read carefully
!C2H3+CH3=aC3H5+H 1.50E+24 -2.830 18618.0 ! question??
!C2H3+C2H2=C4H4+H 1.32E+12 0.163 8312.
! Wang et al., USC-Mech II, http://ignis.usc.edu/USC_Mech_II.htm, May 2007.
C2H3+C2H2=C4H4+H 7.20E+13 -0.48 6100.
PLOG /0.013 7.20E+13 -0.48 6100./
PLOG /0.118 4.60E+16 -1.25 8400./
PLOG /1.00 2.00E+18 -1.68 10600. /
PLOG /10.00 4.90E+16 -1.13 11800./
C2H3+C2H2=nC4H5 1.10E+31 -7.14 5600.
PLOG /0.013 1.10E+31 -7.14 5600./
PLOG /0.118 2.40E+31 -6.95 5600./
PLOG /1.00 9.30E+38 -8.76 12000. /
PLOG /10.00 8.10E+37 -8.09 13400./
C2H3+C2H2=iC4H5 5.00E+34 -8.42 7900.
PLOG /0.013 5.00E+34 -8.42 7900./
PLOG /0.118 1.00E+37 -8.77 9800./
PLOG /1.00 1.60E+46 -10.98 18600. /
PLOG /10.00 5.10E+53 -12.64 28800./
!C2H3+C2H3=C4H6-13 7.00E+57 -13.82 17629.
! PLOG /0.026 7.00E+57 -13.82 17629./
! PLOG /0.118 1.50E+52 -11.97 16056./
! PLOG /1.00 1.50E+42 -8.84 12483. /
C2H3+C2H3=iC4H5+H 1.50E+30 -4.95 12958.
PLOG /0.026 1.50E+30 -4.95 12958. /
PLOG /0.118 7.20E+28 -4.49 14273./
PLOG /1.00 1.20E+22 -2.44 13654. /
C2H3+C2H3=nC4H5+H 1.10E+24 -3.28 12395.
PLOG /0.026 1.10E+24 -3.28 12395. /
PLOG /0.118 4.60E+24 -3.38 14650./
PLOG /1.00 2.40E+20 -2.04 15361. /
C2H3+C2H3=C2H2+C2H4 1.80E+12 0.00 -800. ! J. Phys. Chem. A 2009, 113, 1278?286
C2H3+C2H3=CH3+C3H3 3.00E+12 0.00 -800.
C2H+C2H3=C2H2+C2H2 2.00E+13 0.00 0. !estimated
!*********************************************************************************
! !
! C2H3O mechanism-HPMECH !
! !
!*********************************************************************************
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 5772-5781
CH2CHO(+M)=H+CH2CO(+M) 1.41E+25 -3.13 50483.
LOW /9.12E+29 -3.93 43347. /
TROE /0.585 32.8 1.63E+08 6.99E+04 /
H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ AR/1.0/ C2H2/4.5/ N2/1.5/ O2/1.5/ CH3CHO/4.5/ C2H6/4.5/
CH2CHO(+M)=CH3+CO(+M) 3.45E+18 -1.54 43173.
LOW /1.87E+25 -2.62 31596. /
TROE /0.223 10.0 2.68E+03 6.99E+04 /
H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ AR/1.0/ C2H2/4.5/ N2/1.5/ O2/1.5/ CH3CHO/4.5/ C2H6/4.5/
CH3CO(+M)=CH3+CO(+M) 9.24E+14 -0.13 18399.
LOW /1.64E+19 -1.07 14646. /
TROE /0.210 10.0 7.96E+06 6.99E+04 /
H2/3.0/ H2O/9.0/ CO/2.25/ CO2/3.0/ AR/1.0/ C2H2/4.5/ N2/1.5/ O2/1.5/ CH3CHO/4.5/ C2H6/4.5/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3CO+H<=>CH3+HCO 9.635E+13 0.000 0.0
! Estimation
CH3CO+O<=>CH2CO+OH 1.000E+13 0.000 0.0
! Bartels et al.,Symposium International on Combustion (1991) Vol. 23, pp. 131-138
! Scaled by a factor 2
! Original rate is 1.2E+14 mol.cm^-3.s^-1 at 298 K, but this reaction is radical-radical reaction, the rate will decrease to two thirds at higher temp
CH3CO+O<=>CH3+CO2 6.000E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3CO+OH<=>CH2CO+H2O 1.204E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3CO+OH<=>CH3+CO+OH 3.011E+13 0.000 0.0
! Estimation
CH3CO+CH2<=>CH2CO+CH3 1.810E+13 0.000 0.0
! Estimation
CH2CHO+H<=>CH3+HCO 8.000E+13 0.000 0.0
CH2CHO+H<=>CH2CO+H2 2.000E+13 0.000 0.0
! Estimation
CH2CHO+O<=>CH2O+HCO 5.000E+13 0.000 0.0
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
CH2CHO+OH<=>H2O+CH2CO 1.200E+13 0.000 0.0
CH2CHO+OH<=>HCO+CH2OH 3.010E+13 0.000 0.0
! Lee et al., Journal of Physical Chemistry A (2003) Vol. 107, pp. 3778-
CH2CHO+O2<=>CH2CO+HO2 1.880E+05 2.370 23728.0
CH2CHO+O2<=>CO+CH2O+OH 2.680E+17 -1.840 6530.0
!*********************************************************************************
! !
! C2H4 mechanism-HPMECH !
! !
!*********************************************************************************
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
C2H4(+M)<=>C2H2+H2(+M) 8.000E+12 0.440 88770.0
LOW / 1.580E+51 -9.310 97800.0 /
TROE / 0.7345 180.0 1035.0 5417.0 /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/ HE/0.70/ CH3OH/3.0/
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
C2H4+H<=>C2H3+H2 2.349E+02 3.620 11267.4
! Nguyen, et al., Journal of Physical Chemistry A (2005) Vol. 109, pp. 7489-7499
! The overall rate is 1.018E+08 x T^1.66 x EXP(-657.8/RT).
! The temperature dependent branching ratios of the six channels are given in Table 7 of the paper.
! The present rates are a fit on the temperature dependent rate constants for each channel.
C2H4+O<=>H+CH2CHO 1.417E+09 1.105 880.1
C2H4+O<=>CH2+CH2O 9.547E+05 2.121 1233.8
C2H4+O<=>CH3+HCO 3.696E+08 1.368 875.8
C2H4+O<=>CH3CO+H 3.134E+04 2.325 384.9
C2H4+O<=>CH2CO+H2 4.032E+04 2.282 341.4
C2H4+O<=>CH4+CO 1.275E+05 2.108 449.7
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 6960-6970
C2H4+OH<=>C2H3+H2O 1.310E-01 4.200 -860.0
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 6960-6970
! Bath gas is N2
C2H4+OH<=>CH3+CH2O 1.776E+05 1.680 2060.7
PLOG / 0.010 5.348E+00 2.920 -1732.8 /
PLOG / 0.025 3.186E+01 2.710 -1172.4 /
PLOG / 0.100 5.552E+02 2.360 180.8 /
PLOG / 1.000 1.776E+05 1.680 2060.7 /
PLOG / 10.000 2.373E+09 0.560 6007.3 /
PLOG / 100.000 2.758E+13 0.500 11456.2 /
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 6960-6970
! Bath gas is N2
C2H4+OH<=>CH3CHO+H 2.379E-02 3.910 1722.9
PLOG / 0.010 2.373E-07 5.300 -2050.8 /
PLOG / 0.025 8.732E-05 4.570 -618.0 /
PLOG / 0.100 4.029E-01 3.540 1881.9 /
PLOG / 1.000 2.379E-02 3.910 1722.9 /
PLOG / 10.000 8.250E+08 1.010 10508.3 /
PLOG / 100.000 6.805E+09 0.810 13868.7 /
! Senosiain et al., Journal of Physical Chemistry A (2006) Vol. 110, pp. 6960-6970
! Bath gas is N2
C2H4+OH<=>CH2CHOH+H 3.192E+05 2.190 5256.1
PLOG / 0.010 1.036E+04 2.600 4121.5 /
PLOG / 0.025 1.072E+04 2.600 4129.4 /
PLOG / 0.100 1.524E+04 2.560 4238.7 /
PLOG / 1.000 3.192E+05 2.190 5256.1 /
PLOG / 10.000 1.939E+08 1.430 7829.6 /
PLOG / 100.000 8.551E+10 0.750 11492.0 /
! The rate below are the sum of the two non-Arrehnius expression given in the paper
! Actually, CH2CH2OH should not be only the only product, but all the three C2H5O isomers
!
C2H4+OH<=>CH2CH2OH 3.765E+36 -7.803 7024.5
PLOG / 0.010 6.105E+43 -10.624 7959.5 /
PLOG / 0.025 3.593E+37 -8.642 5236.9 /
PLOG / 0.100 2.459E+35 -7.786 4979.0 /
PLOG / 1.000 3.765E+36 -7.803 7024.5 /
PLOG / 10.000 1.351E+34 -6.740 7889.2 /
PLOG / 100.000 1.050E+27 -4.391 6253.7 /
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H4+O2<=>C2H3+HO2 4.215E+13 0.000 57628.8
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
!C2H4+HO2<=>C2H4O1-2+OH 3.794E+12 0.000 17864.9
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H4+HO2<=>CH3CHO+OH 6.022E+09 0.000 7948.8
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH4+CH<=>H+C2H4 1.325E+16 -0.940 57.6
! ! Estimated for whole temp range
!! Phys. Chem. Chem. Phys., 2009, 11, 655?64
C2H4+CH=aC3H4+H 1.70E+14 -0.31 0.
! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
C2H4+CH2=aC3H5+H 3.20E+12 0.00 5285.
C2H4+CH2(S)=aC3H5+H 4.53E+13 0.00 -556.
C2H4+CH3=C2H3+CH4 4.16E+12 0.00 11130.
! estimated
C2H4+C2H=C4H4+H 4.70E+13 0.00 -270.
!*********************************************************************************
! !
! C2H4O mechanism-HPMECH !
! !
!*********************************************************************************
! Sivaramakrishnan et al., Journal of Physical Chemistry A (2010) Vol. 114, pp. 755-764
! Low presure limit scaled by 1.42 = 1/0.70 (1.144E+59 x 1.42 = 1.634E+59) to set N2 as the bath gas
CH3CHO(+M)<=>CH3+HCO(+M) 2.720E+22 -1.740 86355.0
LOW / 1.634E+59 -11.300 95912.0 /
TROE / 0.6840 2706.0 399.1 6540.0 /
H2/2.0/ H2O/6.0/ CO/1.0/ CO2/2.0/ AR/0.7/ C2H2/3.0/ O2/2.0/
! Sivaramakrishnan et al., Journal of Physical Chemistry A (2010) Vol. 114, pp. 755-764
CH3CHO+H<=>CH2CHO+H2 2.722E+03 3.100 5206.5
CH3CHO+H<=>CH3CO+H2 1.313E+05 2.580 1220.1
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3CHO+O<=>CH3CO+OH 5.841E+12 0.000 1808.4
! Estimation (rate is higher than OH+C2H6 at low T, but about 60% OH+C2H6 at high T)
CH3CHO+OH<=>CH3CO+H2O 6.000E+13 0.000 3000.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3CHO+O2<=>CH3CO+HO2 1.204E+05 2.500 37558.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3CHO+HO2<=>CH3CO+H2O2 4.095E+04 2.500 10204.0
! Yasunaga et al., International Journal of Chemical Kinetics (2008) Vol. 40, pp. 73-
CH3CHO+HO2<=>CH2CHO+H2O2 3.000E+12 0.000 11923.0
! Estimation
CH3CHO+CH<=>CH2CO+CH3 6.000E+13 0.000 0.0
CH3CHO+CH<=>C2H4+HCO 2.000E+13 0.000 0.0
! Bohland et al., Berichte der Bunsengesellschaft für Physikalische Chemie (1985) Vol. 89, pp. 1110-1116
CH3CHO+CH2<=>CH2CHO+CH3 1.660E+12 0.000 3517.0
! Baulch et al., Journal of Physical Chemical Reference Data (2005) Vol. 34, pp. 757-1397
CH3CHO+CH3<=>CH3CO+CH4 3.493E-08 6.210 1629.5
!! all the rates are from G. Black, H.J. Curran, S. Pichon, J.M. Simmie, V. Zhukov, Combust. Flame 157 (2010) 363-373.
CH2CHOH+OH=CH2CHO+H2O 3.33E+09 1.10 541. !
CH2CHOH+H=CH2CHO+H2 9.81E+02 3.37 3537. !
CH2CHOH+H=CH3CHO+H 2.00E+13 0.00 0. !
CH2CHOH+O=CH2CHO+OH 1.88E+06 1.90 -860. !
CH2CHOH+HO2=CH2CHO+H2O2 3.40E+03 2.50 8922. !
CH2CHOH+CH3=CH2CHO+CH4 2.03E-08 5.90 1052. !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! OXIRANE C2H4O1-2 REACTION SET
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!C2H4O1-2<=>CH3+HCO 3.630E+13 0.000 57200.0
!C2H4O1-2<=>CH3CHO 7.407E+12 0.000 53800.0
!C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+13 0.000 3610.0
!C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+13 0.000 9680.0
!C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+13 0.000 30430.0
!C2H3O1-2<=>CH3CO 8.500E+14 0.000 14000.0
!C2H3O1-2<=>CH2CHO 1.000E+14 0.000 14000.0
!*********************************************************************************
! !
! C2H5 mechanism-HPMECH !
! !
!*********************************************************************************
! Miller and Klippenstein, Physical Chemistry Chemical Physics (2004), Vol. 6,pp. 1192-1202
C2H4+H(+M)=C2H5(+M) 1.37E+09 1.46 1355. ! Miller JA et al., PCCP 6:1192(2004)
LOW /1.026E+39 -6.642 5769./
TROE /-0.569 299. -9147. 152.4/
H2/2.0/ H2O/6.0/ CO/1.40/ CO2/2.0/ AR/1.0/ C2H2/3.0/ O2/1.20/ N2/1.20/ CH4/2.0/ HE/1.0/ C2H6/3.0/
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H5+H<=>C2H4+H2 4.000E+13 0.000 0.0
! Hack et al., Proceeding of the Combustion Institute (2002) Vol. 29, pp. 1247-1255
! The recommended overall rate is 1.04 x 10^14 cm^3.mol^-1.s^-1
! The branching ratio is somehow uncertain
C2H5+O<=>CH3+CH2O 3.200E+13 0.000 0.0
C2H5+O<=>H+CH3CHO 4.400E+13 0.000 0.0
C2H5+O<=>OH+C2H4 2.400E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H5+OH<=>C2H4+H2O 2.409E+13 0.000 0.0
! Estimation
C2H5+OH<=>CH3+CH2OH 3.000E+13 0.000 0.0
! Miller et al., Proceeding of the Combustion Institute (2000) Vol. 28, pp. 1479-1486
C2H5+O2<=>C2H4+HO2 1.921E+07 1.020 -2035.0
! Estimation
! Similar to CH3+HO2<=>CH3O+OH
!C2H5+HO2<=>C2H5O+OH 1.000E+13 0.000 0.0
! Dobis et al., J. Am. Chem. Soc. 115:8798(1993)
C2H5+HO2<=>C2H4+H2O2 2.010E+12 0.000 0.0
! estimated
C2H5+CH=H+aC3H5 5.00E+13 0.00 0.
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H5+CH2<=>C2H4+CH3 1.810E+13 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H5+CH2(S)<=>C2H4+CH3 9.000E+12 0.000 0.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
CH3+C2H5<=>CH4+C2H4 6.000E+12 0.000 0.0
! Estimation
!C2H5+CH2OH<=>C2H4+CH3OH 1.000E+13 0.000 0.0
!C2H5+CH2OH<=>C2H6+CH2O 1.000E+13 0.000 0.0
!C2H5+CH3O<=>C2H6+CH2O 1.000E+13 0.000 0.0
!C2H5+C2H=C2H2+C2H4 1.00E+13 0.00 0.
!C2H5+C2H=C3H3+CH3 2.00E+13 0.00 0.
!C2H5+C2H3=aC3H5+CH3 3.00E+13 0.00 0.
!C2H5+C2H3<=>C2H4+C2H4 1.000E+13 0.000 0.0
!*********************************************************************************
! !
! C2H5O mechanism-HPMECH !
! !
!*********************************************************************************
! Xu et al. ChemPhysChem (2009) Vol. 10, pp. 972-982
! The rate constants proposed in the paer have strange activation energies.
! The present Troe fitting is a fit on the PLOG format between 0.5 and 100 atm.
! The low pressure limit has been scaled by 1.42 to set N2 as the bath gas: 1.42 x 7.307E-22 = 1.038E-21
!C2H5O(+M)<=>CH3+CH2O(+M) 1.533E+07 -1.121 21612.4
!LOW / 1.038E-21 10.618 -9021.5 /
!TROE / 0.531 39.8 812.0 7378.3 /
!AR/0.70/ HE/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
!CH3OH/3.0/ C2H5OH /3.00/
! Xu et al. ChemPhysChem (2009) Vol. 10, pp. 972-982
! The rate constants proposed in the paer have strange activation energies.
! The present Troe fitting is a fit on the PLOG format between 0.01 and 100 atm.
! The low pressure limit has been scaled by 1.42 to set N2 as the bath gas: 1.42 x 4.428E-23 = 1.038E-21
!C2H5O(+M)<=>CH3CHO+H(+M) 2.074E+13 -0.306 19098.8
!LOW / 6.288E-23 11.057 -8127.0 /
!TROE / 0.7550 16.7 535.4 7178.6 /
!AR/0.70/ HE/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
!CH3OH/3.0/ C2H5OH /3.00/
!estimated
!C2H5O+H=CH3+CH2OH 3.00E+13 0.00 0.
!C2H5O+H=C2H4+H2O 3.00E+13 0.00 0.
!C2H5O+H=CH3CHO+H2 3.00E+13 0.00 0.
!C2H5O+OH=CH3CHO+H2O 2.00E+13 0.00 0.
! Xu et al. ChemPhysChem (2009) Vol. 10, pp. 972-982
! The rate constants proposed in the paer have strange activation energies.
! The present Troe fitting is a fit on the PLOG format between 0.5 and 100 atm.
! The low pressure limit has been scaled by 1.42 to set N2 as the bath gas: 1.42 x 1.380E+15 = 1.038E-21
!CH3CHOH(+M)<=>CH3CHO+H(+M) 2.765E-07 5.729 22669.9
!LOW / 1.960E+15 0.156 25152.5 /
!TROE / 0.105 707.7 784.1 17757.0 /
!AR/0.70/ HE/0.70/ H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
!CH3OH/3.0/ C2H5OH /3.00/
!CH3CHOH+O2=CH3CHO+HO2 1.00E+13 0.00 0. ! Judit Zador et al., Proc Combust Inst 32(2009)271-277
!! good when T>600K
!CH3CHOH+O=CH3CHO+OH 0.60E+14 0.00 0. ! estimated
!CH3CHOH+H=C2H4+H2O 3.00E+13 0.00 0. ! estimated
!CH3CHOH+H=CH3+CH2OH 3.00E+13 0.00 0. ! estimated
!CH3CHOH+H=CH3CHO+H2 3.00E+13 0.00 0. ! estimated
!CH3CHOH+OH=CH3CHO+H2O 1.00E+13 0.00 0. ! estimated
!CH3CHOH+HO2=CH3CHO+H2O2 5.00E+12 0.00 0. ! estimated
!CH2CHOH+H=CH2CH2OH 6.02E+36 -8.14 8043.
!PLOG /0.01 5.90E+40 -10.43 4832./
!PLOG /0.025 6.02E+36 -9.76 1995./
!PLOG /0.1 6.02E+36 -9.65 2362./
!PLOG /1 6.02E+36 -8.14 8043./
!PLOG /10 6.02E+36 -7.77 10735./
!PLOG /100 6.02E+36 -7.44 14269./
!make it 10% of C2H4+OH channel. MC calculations showed it!
CH2CH2OH+O=CH2O+CH2OH 8.00E+13 0.00 0.00
H+CH2CH2OH=CH3+CH2OH 9.00E+13 0.00 0.00
H+CH2CH2OH=C2H4+H2O 3.00E+13 0.00 0.00
CH2CH2OH+OH=H2O+CH2CHOH 3.00E+13 0.00 0.00
CH2CH2OH+O2=CH2CHOH+HO2 1.00E+12 0.00 -1100. ! Judit Zador et al., Proc Combust Inst 32(2009)271-277
!CH3OCH2(+M)=CH3+CH2O(+M) 4.87E+12 0.39 26909.7
! LOW /1.51E+26 -3.01 23785.4/
! TROE /-4.168 465.72 379.87 4303.4/
! H2/3.0/ H2O/9.0/ CO/2.25/ CO2/4.5/ AR/1.0/ C2H2/4.0/ O2/1.5/ N2/1.5/ CH3OCH3/6.0/ HE/1.2/
! my calculation
!CH3+CH2O=CH3CHO+H 3.00E+13 0.00 11400. ! Estimate
!CH3OCH2+H=CH3+CH3O 1.20E+14 0.00 0.00 ! estimate
!CH3OCH2+H=CH4+CH2O 1.20E+14 0.00 0.00 ! estimate
!CH3OCH2+OH=CH2OH+CH3O 3.00E+13 0.00 0.00 ! estimate
!CH3OCH2+HO2=H2O+CH2O+CH2O 1.00E+13 0.00 0.00
!CH3OCH2+O=CH3OCHO+H 1.88E+15 -0.47 -60.0 ! WANG BAOSHAN Phys. Chem. Chem. Phys., 2005, 7, 3980?988
! THERE IS A DIRECT ABSTRACTION CHANNEL AT HIGHER TEMP. NEGLECTED HERE SINCE CH3OCH2 WILL NOT EXSIT AT HIGH T
! Proceedings of the Combustion Institute, Volume 31, Issue 1, January 2007, Pages 295?03
!CH3OCH2+O2=CH2O+CH2O+OH 9.33E+10 0.00 -1127.
!there is a new paper by Pilling in 2010 showing OH channel at higher pressure is small
! indicating the TS are comparable with reactant
! so the PES in the reference may not be right.
!CH3OCH2+O2=HCO+CH2O+H2O 6.67E+10 0.00 773.
!*********************************************************************************
! !
! C2H6 mechanism-HPMECH !
! !
!*********************************************************************************
! GRI-Mech 3.0 http://www.me.berkeley.edu/gri_mech/
C2H5+H(+M)<=>C2H6(+M) 5.210E+17 -0.990 1580.0
LOW / 1.990E+41 -7.080 6685.0 /
TROE / 0.8422 125.0 2219.0 6882.0 /
AR/0.7/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3OH/3.0/
! Bryukov et al., Journal of Physical Chemistry A (2001) Vol. 105, pp. 6900-6909
C2H6+H<=>C2H5+H2 2.680E+07 1.980 6325.2
! Huynh et al., Combustion and Flame (2008) Vol. 152, pp. 177-185
C2H6+O<=>C2H5+OH 3.168E+01 3.800 3131.8
! Krasnoperov And Michael, Journal of Physical Chemistry A (2004) Vol. 108, pp. 5643-5648
C2H6+OH<=>C2H5+H2O 1.614E+06 2.224 741.2
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H6+O2<=>C2H5+HO2 4.040E+13 0.000 50875.0
! Carstensen and Dean, Proceeding of the Combustion Institute (2005) Vol. 30, pp. 995-1003
C2H6+HO2<=>C2H5+H2O2 2.610E+01 3.370 15900.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H6+HCO<=>CH2O+C2H5 4.700E+04 2.720 18235.0
! Activation energy: Berman and Lin, Chemical Physics (1983), Vol. 82, pp. 435-42
! Preexponentil factor: Galland et al., Journal of Physical Chemistry A (2003) Vol. 107, pp. 5419-5426
C2H6+CH<=>C2H4+CH3 6.185E+13 0.000 -262.3
! Davidson et al., Int. J. Chem. Kinet. 1995, 27 (12), 1179-1196.
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 0.000 -550.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H6+CH3<=>C2H5+CH4 5.506E-01 4.000 8287.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H6+CH2OH<=>CH3OH+C2H5 1.990E+02 3.000 13976.0
! Ceursters, et al Phys. Chem. Chem. Phys., 2001, 3, 3070-3074
C2H6+C2H<=>C2H2+C2H5 7.200E+11 0.540 -358.0
! Tsang and Hampson, Journal of Physical Chemical Reference Data (1986) Vol. 15, pp. 1087
C2H6+C2H3<=>C2H4+C2H5 6.010E+02 3.300 10502.0
!*********************************************************************************
! !
! C2H6O mechanism-HPMECH !
! !
!*********************************************************************************
! Sivaramakrishnan ET AL.,J. Phys. Chem. A 2010, 114, 9425?9439
!C2H5OH=C2H4+H2O 3.41E+59 -14.22 83672.
!PLOG /0.01 2.62E+57 -13.29 85262./
!PLOG /0.10 1.65E+52 -11.52 84745./
!PLOG /1.00 5.23E+43 -8.90 81507./
!PLOG /10.0 4.59E+32 -5.60 76062./
!PLOG /10.0 3.84E+20 -2.06 69466./
!C2H5OH=CH3+CH2OH 1.20E+54 -12.94 100006.
!PLOG /0.01 5.18E+59 -13.98 99906./
!PLOG /0.10 1.62E+66 -15.30 105390./
!PLOG /1.00 5.55E+64 -14.47 107099./
!PLOG /10.0 1.55E+58 -12.29 105768./
!PLOG /10.0 1.78E+47 -8.96 101058./
!C2H5OH=C2H5+OH 8.10E+46 -11.33 111053.
!PLOG /0.01 1.82E+56 -13.49 107028./
!PLOG /0.10 4.65E+63 -14.99 109623./
!PLOG /1.00 1.46E+65 -14.89 112344./
!PLOG /10.0 2.79E+61 -13.40 113080./
!PLOG /10.0 6.17E+51 -10.34 109040./
!C2H5OH+H=CH3CHOH+H2 8.80e+04 2.68 2914.
!C2H5OH+H=CH2CH2OH+H2 5.30e+04 2.81 7442.
!C2H5OH+H=CH3CH2O+H2 9.42e+02 3.14 9407.
!C2H5OH+OH=CH3CHOH+H2O 7.20E+05 2.54 -1534.
!C2H5OH+OH=CH2CH2OH+H2O 5.70E+00 3.38 -2394.
!C2H5OH+OH=CH3CH2O+H2O 5.80E-03 4.28 -3561.
! Wu et al. J. Phys. Chem. A 2007, 111, 6693-6703
!C2H5OH+O=CH3CHOH+OH 1.44E+05 2.47 876.
!C2H5OH+O=CH2CH2OH+OH 9.60E+02 3.23 4657.
!C2H5OH+O=CH3CH2O+OH 1.44E-03 4.73 1727.
!! could also produce H+CH2CHCH2OH
!!! Xu et al., J. Chem. Phys.120(2004) 6593
!C2H5OH+CH3=CH3CHOH+CH4 1.98E+01 3.37 7634.
!C2H5OH+CH3=CH2CH2OH+CH4 2.03E+00 3.57 7721.
!C2H5OH+CH3=CH3CH2O+CH4 3.30E+02 3.30 12290.
! Raghu Sivaramakrishnan et al., Combustion and Flame 158 (2011) 618-632
!CH3OCH3(+M)=CH3O+CH3(+M) 2.33E+19 -0.66 84139.
! Low /1.72E+59 -11.40 93295.6/
! Troe /1.0 1.0E-30 880./
! H2/3.0/ H2O/9.0/ CH4/3.0/ CO/2.25/ CO2/3.0/ C2H6/4.5/ AR/1.0/ N2/1.50/ CH3OCH3/5.0/ HE/1.20/
!CH3OCH3+H=H2+CH3OCH2 3.94E+00 4.13 1780.
! make it 30% smaller
!CH3OCH3+H=H2+CH3OCH2 3.00E+00 4.13 1780.
! K. TAKAHASHI, O. YAMAMOTO, T. INOMATA, M. KOGOMA Int J Chem Kinet 39: 97?08, 2007
!CH3OCH3+O=CH3OCH2+OH 2.69E+07 2.00 2629.
! Cook et al., J. Phys. Chem. A 2009, 113, 9974
!CH3OCH3+OH=H2O+CH3OCH2 6.32E+06 2.00 -652.
!CH3OCH3+HO2=CH3OCH2+H2O2 1.02E+02 3.48 17424.
! estimate from J. Phys. Chem. A 2008, 112, 7047?054
!CH3OCH3+O2=CH3OCH2+HO2 4.10E+13 0.00 4.491E+04
! Tranter Patrick and Yang
!CH3OCH3+CH3=CH4+CH3OCH2 6.22E+00 3.78 9631.
! 30% uncertainty from 10 to 6.22
!*********************************************************************************
! !
! C3H2 mechanism-HPMECH !
! !
!*********************************************************************************
!!HC=C=CH is in triplet state, and the most stable isomer is cyclic(singlet), the difference is about 10 kcal/mol
!! now the question is how it is generated in combustion environments,
!!for CH+C2H2, the main product channel is triplet HC=C=CH, but for C3H3+O, the main products channel is very complicated
!! thermo is also a huge problem for C3H2 in Burcat's thermo!!
C3H2+O=C2H2+CO 6.02E+13 0.00 0. ! Warnatz J. Ber. Bunsenges. Phys. Chem. 87 (1983) 1008.
!! looks alright, C3H2 is a resonant stablized radical. the association should be very fast
!! The product is no doubt C2H2+CO. The TS to it is around 70 kcal/mol
!! the simple bond-fission barrier is just too high
C3H2+OH=C2H2+HCO 6.80E+13 0.00 0. ! Warnatz J. Ber. Bunsenges. Phys. Chem. 87 (1983) 1008.
!!The products may be alittle tricky. the first etep is HCCCHOH, then decompose??
C3H2+H(+M)=C3H3(+M) 3.41E+14 0.00 291.95
LOW/2.47E+31 -3.92 4411.25/
Troe/0.419 3165.06 177.35 204926.14/
H2/3.0/ H2O/9.0/ CO/2.30/ CO2/4.0/ AR/1.0/ CH4/3.0/ C2H6/4.0/ N2/1.50/ HE/1.0/ CH3OH/6.0/ O2/1.5/
C3H2+O2=HCO+HCCO 1.00E+13 0.00 1000. ! Miller, J.A. et al Prog. Energy Combust. Sci., 1989, v. 15, pp. 287-338.
C3H2+CH=C4H2+H 1.00E+14 0.00 0. ! estimated!
!! THIS REACTION IS VERY FAST.
C3H2+CH2=iC4H3+H 5.00E+13 0.00 0. ! Wang H., and Frenklach M. Combust. Flame 110 (1997) 173
C3H2+CH2(S)=iC4H3+H 5.00E+13 0.00 0. ! estimated
!! ADDITION-ELIMINATION iC4H3 is more stable
C3H2+CH3=C4H4+H 1.00E+13 0.00 0. ! estimated
!! assuming no entrance barrier
!C3H2+C2H=C5H2+H 1.00E+14 0.00 0. ! estimated
C3H2+HCCO=nC4H3+CO 1.00E+13 0.00 0. ! Wang H., and Frenklach M. Combust. Flame 110 (1997) 173
!C3H2+C2H2=HCCCHCCH+H 5.00E+12 0.00 5000. ! estimated
!! I have no idea about this reaction. Jim Miller's est.
!! similar to Ch2 system
C3H2SING+M=C3H2+M 1.00E+13 0.00 0.00
H2/3.0/ H2O/9.0/ CH4/3.0/ CO/2.25/ CO2/3.0/ C2H6/4.5/ AR/1.0/ N2/1.50/ HE/1.20/
c-C3H2+O=C2H+HCO 1.00E+13 0.00 12000. ! estimated
!! complete C3H2 chemistry
!*********************************************************************************
! !
! C3H3 mechanism-HPMECH !
! !
!*********************************************************************************
C3H3+O=CH2O+C2H 1.20E+14 0.00 0. ! Slagle et al., Symp. Int. Combust. Proc. 23:115(1991)
C3H3+H=C3H2+H2 2.14E5 2.52 7453. ! abstraction
C3H3+H=C3H2SING+H2 2.9512E+09 1.28 13474. !bpick jul03
PLOG /0.03947 2.9512E+09 1.28 13474./
PLOG /1. 1.0965E+10 1.13 13929./
PLOG /10. 3.3113E+13 0.195 17579./
!C3H3+H=H2CCC+H2 2.6915E+09 1.05 5371. !bpick jul03
! PLOG /0.03947 2.6915E+09 1.05 5371./
! PLOG /1. 2.8840E+13 -.03 9448./
! PLOG /10. 1.0000E+18 -1.23 15111./
C3H3+H=c-C3H2+H2 1.0715E+07 1.37 15557. !bpick jul03
PLOG /0.03947 1.0715E+07 1.37 15557./
PLOG /1. 1.3490E+07 1.34 15560./
PLOG /10. 7.2444E+09 0.606 18356./
aC3H4=pC3H4 6.0256E+53 -12.18 84276. !bpick jul03
PLOG /0.03947 6.0256E+53 -12.18 84276./
PLOG /1. 7.7625E+39 -7.80 78446./
PLOG /10. 4.7863E+48 -10.0 88685./
c-C3H4=pC3H4 2.5119E+50 -11.82 50914. !bpick jul03
PLOG /0.03947 2.5119E+50 -11.82 50914./
PLOG /1. 1.2303E+37 -7.51 45551./
PLOG /10. 1.6596E+37 -7.24 48013./
c-C3H4=aC3H4 9.7724E+43 -9.97 56007. !bpick jul03
PLOG /0.03947 9.7724E+43 -9.97 56007./
PLOG /1. 2.5119E+26 -4.56 43922./
PLOG /10. 5.0119E+35 -6.87 51298./
C3H3+H=pC3H4 3.6308E+36 -7.36 6039. !bpick jul03
PLOG /0.03947 3.6308E+36 -7.36 6039./
PLOG /1. 7.943E+29 -5.06 4861./
PLOG /10. 1.072E24 -3.15 3261./
C3H3+H=aC3H4 3.3884E+36 -7.41 6337. !bpick jul03
PLOG /0.03947 3.3884E+36 -7.41 6337./
PLOG /1. 3.1623E+29 -5. 4711./
PLOG /10. 8.7096E+23 -3.20 3255./
C3H3+H=c-C3H4 8.9125E+112 -28.26 83611. !bpick jul03
PLOG /0.03947 8.9125E+112 -28.26 83611./
PLOG /1. 1.0715E+21 -2.95 2687./
PLOG /10. 3.2359E+18 -2.05 2053./
C3H3+OH=C3H2+H2O 2.00E+13 0.00 8000. ! JAM 2007
C3H3+OH=CH2O+C2H2 2.00E+12 0.00 0. ! JAM 2007
C3H3+OH=C2H3+HCO 5.00E+13 0.00 0. ! JAM 2007
C3H3+OH=C2H4+CO 3.00E+13 0.00 0. ! JAM 2007
!! The reaction mechanism should be complicated, not a single abtraction
!! use Jim Miller's rate for now. will consider these later Sep 27 2011
C3H3+O2=CH2CO+HCO 1.70E+05 1.70 1500. ! Hahn et al, Faraday Discuss., 119:79-100(2001)
C3H3+HCO=aC3H4+CO 1.50E+13 0.00 0. ! USC-Mech II
C3H3+HCO=pC3H4+CO 1.50E+13 0.00 0. ! USC-Mech II
C3H3+CH=iC4H3+H 5.00E+13 0.00 0. ! USC-Mech II
C3H3+CH2=C4H4+H 5.00E+13 0.00 0. ! USC-Mech II
!! these two are reasonable,maybe even faster
!! In Miller's mechanism C3H3+CH3 produces iC4H5+H. But it is very unlikely at low temp. for heat of reaction calculation
!! CH3 35.1 C3H3~79, C4H5~75 H 52.0 so the reaction is very endothermic
!C3H3+CH3(+M)=C4H6-12(+M) 1.50E+12 0.00 0. ! USC-Mech II
! LOW /2.60E+57 -11.94 9770./
! TROE /0.175 1341 60000 9770/
! H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
C3H3+HCCO=C4H4+CO 2.50E+13 0.00 0. ! USC-Mech II
!C3H3+C2H=HCCCHCCH+H 3.00E+13 0.00 0. !JAM&SJK
!C3H3+C2H=H2CCCCCH+H 1.00E+13 0.00 0. !JAM&SJK
!! the rates should be even higher
!C3H3+C2H2=C5H5 6.17E+55 -15.70 47755. ! MOSKALEVA et al., J. Comput. Chem. 21:415 (2000)
!PLOG/0.13 6.17E+66 -15.70 47755./
!PLOG/1.00 6.87E+55 -12.50 42021./
!PLOG/10.00 1.13E+43 -8.80 42021./
C3H3+C3H3=C4H5C2H 1.3177E+77 -19.00 33332. !bpick jul03
PLOG /0.03947 1.3177E+77 -19.00 33332./
PLOG /1. 4.8957E+60 -14.02 25733./
PLOG /10. 1.4785E+55 -12.30 23622./
C3H3+C3H3=FC6H6 6.3069E+76 -19.07 31542. !bpick jul03
PLOG /0.03947 6.3069E+76 -19.07 31542./
PLOG /1. 1.3798E+66 -15.66 28260./
PLOG /10. 1.2584E+56 -12.61 23515./
C3H3+C3H3=C6H6 1.8189E+74 -18.14 31896. !bpick jul03
PLOG /0.03947 1.8189E+74 -18.14 31896./
PLOG /1. 3.1609E+55 -12.55 22264./
PLOG /10. 3.8888E+50 -11.01 20320./
C3H3+C3H3=C6H5+H 1.0467E+54 -11.88 28757. !bpick jul03
PLOG /0.03947 1.0467E+54 -11.88 28757./
PLOG /1. 1.6975E+48 -9.977 36755./
PLOG /10. 3.6712E+26 -3.879 28963./
C4H5C2H=FC6H6 5.7544E+76 -18.67 95531. !bpick jul03
PLOG /0.03947 5.7544E+76 -18.67 95531./
PLOG /1. 2.3442E+56 -12.55 86405./
PLOG /10. 4.8978E+26 -4.144 65424./
C4H5C2H=C6H6 6.7608E+98 -24.58 122310. !bpick jul03
PLOG /0.03947 6.7608E+98 -24.58 122310./
PLOG /1. 1.6218E+53 -11.34 100210./
PLOG /10. 2.8184E+51 -10.68 106950./
C4H5C2H=C6H5+H 2.6915E+84 -20.14 121900. !bpick jul03
PLOG /0.03947 2.6915E+84 -20.14 121900./
PLOG /1. 4.1687E+77 -17.68 133520./
PLOG /10. 3.0903E+43 -7.928 118650./
FC6H6=C6H6 5.6234E+81 -19.36 121500. !bpick jul03
PLOG /0.03947 5.6234E+81 -19.36 121500./
PLOG /1. 1.4454E+45 -8.900 96999./
PLOG /10. 2.9512E+31 -4.970 88465./
FC6H6=C6H5+H 2.5704E+97 -23.16 153470. !bpick jul03
PLOG /0.03947 2.5704E+97 -23.16 153470./
PLOG /1. 2.2387E+68 -14.65 142570./
PLOG /10. 8.5114E+24 -2.505 113330./
C6H6=C6H5+H 1.3490E+108 -25.81 181750. !bpick jul03
PLOG /0.03947 1.3490E+108 -25.81 181750./
PLOG /1. 6.3096E+60 -12.40 148070./
PLOG /10. 5.4954E+38 -6.178 132000./
!! C3H3 self reactions are from Jim Miller's mechanism. Should be the most reliable source for now.
!! the collision efficiency of different partners can't simply apply for this system.
!*********************************************************************************
! !
! C3H4 mechanism-HPMECH !
! !
!*********************************************************************************
pC3H4+H=sC3H5 1.0E+25 -5.00 1800. !bpick jul03
PLOG /0.1 1.0E+25 -5.00 1800./
PLOG /1. 5.5E+28 -5.74 4300./
PLOG /10. 1.0E+34 -6.88 8900./
PLOG /100. 9.7E+37 -7.63 13800./
PLOG /1.0E+5 3.2E+09 1.43 4700./
pC3H4+H=aC3H4+H 2.3E+15 -0.26 7600. !bpick jul03
PLOG /0.1 2.3E+15 -0.26 7600./
PLOG /1. 6.3E+17 -0.91 10100./
PLOG /10. 3.1E+22 -2.18 14800./
PLOG /100. 6.4E+27 -3.58 21200./
pC3H4+H=tC3H5 4.6E+44 -10.21 10200. !bpick jul03
PLOG /0.1 4.6E+44 -10.21 10200./
PLOG /1. 1.7E+47 -10.58 13700./
PLOG /10. 7.0E+47 -10.40 16600./
PLOG /100. 3.2E+44 -9.11 17400./
PLOG /1.0E+5 1.7E+11 0.97 2800./
pC3H4+H=aC3H5 1.1E+60 -14.56 28100. !bpick jul03
PLOG /0.1 1.1E+60 -14.56 28100./
PLOG /1. 4.9E+60 -14.37 31600./
PLOG /10. 2.2E+59 -13.61 34900./
PLOG /100. 1.6E+55 -12.07 37500./
aC3H4+H=sC3H5 1.1E+30 -6.52 15200. !bpick jul03
PLOG /0.1 1.1E+30 -6.52 15200./
PLOG /1. 5.4E+29 -6.09 16300./
PLOG /10. 2.6E+31 -6.23 18700./
PLOG /100. 3.2E+31 -5.88 21500./
aC3H4+H=tC3H5 9.2E+38 -8.65 7000. !bpick jul03
PLOG /0.1 9.2E+38 -8.65 7000./
PLOG /1. 9.5E+42 -9.43 11200./
PLOG /10. 1.5E+45 -9.69 15100./
PLOG /100. 1.8E+43 -8.78 16800./
PLOG /1.0E+5 4.4E+09 1.45 2400./
aC3H4+H=aC3H5 9.6E+61 -14.67 26000. !bpick jul03
PLOG /0.1 9.6E+61 -14.67 26000./
PLOG /1. 1.5E+59 -13.54 26900./
PLOG /10. 2.4E+52 -11.30 25400./
PLOG /100. 6.9E+41 -8.06 21300./
PLOG /1.0E+5 4.6E+09 1.44 4800./
aC3H5=sC3H5 1.3E+55 -14.53 73800. !bpick jul03
PLOG /0.1 1.3E+55 -14.53 73800./
PLOG /1. 5.0E+51 -13.02 73300./
PLOG /10. 9.7E+48 -11.73 73700./
PLOG /100. 1.1E+44 -9.84 73400./
aC3H5=tC3H5 3.9E+59 -15.42 75400. !bpick jul03
PLOG /0.1 3.9E+59 -15.42 75400./
PLOG /1. 7.1E+56 -14.08 75900./
PLOG /10. 6.4E+51 -12.12 75700./
PLOG /100. 2.8E+43 -9.27 74000./
tC3H5=sC3H5 1.6E+44 -12.16 52200. !bpick jul03
PLOG /0.1 1.6E+44 -12.16 52200./
PLOG /1. 1.5E+48 -12.71 53900./
PLOG /10. 5.1E+52 -13.37 57200./
PLOG /100. 5.8E+51 -12.43 59200./
aC3H4+O=C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW
aC3H4+H=C3H3+H2 6.604E+03 3.095 5522. !JAM, SJK et al (2007)
aC3H4+OH=C3H3+H2O 2.00E+07 2.0 5000. !JAM
aC3H4+OH=CH2O+C2H3 1.00E+12 0.0 -198.7 ! JAM/Liu(1988)/Butler(07)
aC3H4+OH=CH2CO+CH3 3.04E+12 0.0 -198.7 !
! Liu, A.; Mulac, W. A.; Jonah, C. D. J. Phys. Chem. 1988, 92,131-134.
aC3H4+CH3=C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER
!aC3H4+CH3 = iC4H7 2.00E+11 0.00 7500.0 ! PW P
aC3H4+C2H=C2H2+C3H3 1.00E+13 0.0 0.0 !97WAN/FRE
aC3H4+CH2=iC4H5+H 2.00E+13 0.0 4000. ! JAM&SJK
aC3H4+CH2(S)=iC4H5+H 2.00E+13 0.0 0.0 ! JAM&SJK
pC3H4+H=C3H3+H2 3.57E+04 2.825 4821. !JAM,SJK,et al 2007
pC3H4+O=HCCO+CH3 7.30E+12 0.00 2250. ! Adusei et al. J Phys Chem 100:16921(1996)
pC3H4+O=C2H4+CO 1.00E+13 0.00 2250. ! Adusei et al. J Phys Chem 100:16921(1996)
pC3H4+O=C3H3+OH 3.44E+04 2.16 4830. ! Adusei et al. J Phys Chem 100:16921(1996)
pC3H4+OH=C3H3+H2O 2.00E+07 2.00 5000. ! JAM
pC3H4+OH=HCCO+CH4 5.00E+12 0.00 5000. ! JAM
! pC3H4+OH=C2H4+HCO 5.00E+12 0.00 5000. ! JAM
pC3H4+CH=C4H4+H 1.20E+14 0.00 0. ! ESTIMATED
!!Phys. Chem. Chem. Phys., 2009, 11, 655?664 iC4H4 CH2CHCCH
pC3H4+CH2=iC4H5+H 2.00E+13 0.00 4000. ! JAM&SJK
pC3H4+CH2(S)=iC4H5+H 1.00E+14 0.00 0. ! PRODUCTS ESTIMATED, SHOULD BE RIGHT
!! EXPERIMENTAL MEASUREMENT
!!Berichte der Bunsengesellschaft für physikalische Chemie
!! Volume 94, Issue 6, pages 645?650, Juni 1990
pC3H4+CH3=C3H3+CH4 1.80E+12 0.00 7700. ! USC-Mech II
!*********************************************************************************
! !
! C3H5 mechanism-HPMECH !
! !
!*********************************************************************************
! S-C3H5===CH3CHCH
! T-C3H5===CH3CCH2
! A-C3H5===CH2CHCH2
aC3H5+H(+M)=C3H6(+M) 2.00E+14 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
LOW /1.33E+60 -12.00 5967.8/
TROE /0.02 1097 10967 6860/
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
!! high pressure limit was confirmed by Larry's calculation
aC3H5+H=aC3H4+H2 1.80E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!! H+C3H5 should be very fast, mainly forming CH3+C2H3, included in reverse reaction
aC3H5+O=C2H3CHO+H 6.00E+13 0.00 0. ! Slagle et al., J. Phys. Chem. 1990, 94. 3652-3656
aC3H5+O=>C2H4+H+CO 6.00E+13 0.00 0. ! Hoyermann et al Proc Combust Inst. 32 (2009) 157?164
aC3H5+OH=>C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm
PLOG / 0.1 5.30E+37 -6.71 29306.0/
PLOG / 1.0 4.20E+32 -5.16 30126.0/
PLOG / 10.0 1.60E+20 -1.56 26330.0/
aC3H5+OH=aC3H4+H2O 2.00E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
! a bit slow, but still OK
aC3H5+O2=aC3H4+HO2 2.06E+04 2.19 17590. ! Lee et al., Proc Combust Inst 30:1015(2005)
aC3H5+O2=>C2H2+CH2O+OH 9.71E+20 -2.70 24980. ! Lee et al., Proc Combust Inst 30:1015(2005)
aC3H5+O2=CH2O+CH2CHO 3.08E+09 0.37 16910. ! Lee et al., Proc Combust Inst 30:1015(2005)
aC3H5+O2=C2H3CHO+OH 3.36E+05 1.81 19190. ! Lee et al., Proc Combust Inst 30:1015(2005)
aC3H5+HO2=>C2H3CHO+OH+H 1.00E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!! makes more sense
!aC3H5+CH2=C4H6-13+H 3.00E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!aC3H5+CH2(S)=C4H6-13+H 1.00E+14 -0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+CH3=aC3H4+CH4 3.00E+12 -0.32 -131. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+HCO=C3H6+CO 6.00E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+C2H=C2H3+C3H3 4.00E+13 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!! OTHER CHANNELS ARE NEGLIGIBLE
!aC3H5+C2H2=C5H6+H 4.00E+14 0.00 24889. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+C2H3=aC3H4+C2H4 2.40E+12 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+C2H3=C3H6+C2H2 4.80E+12 0.00 0. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
aC3H5+C3H2=C6H6+H 2.00E+13 0.00 0.0 ! JAM&SJK 2004
aC3H5+C3H3=>FC6H6+H+H 3.26E+29 -5.10 3390. ! JAM, YG, et al 2007 PCCP paper
aC3H5+aC3H5=aC3H4+C3H6 8.43E+10 0.00 -262. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
sC3H5+H=aC3H4+H2 3.00E+13 0.00 0. ! estimated
sC3H5+H=pC3H4+H2 3.00E+13 0.00 0. ! estimated
!!CH bond are weak, similar to C2H3
sC3H5+H=aC3H5+H 1.00E+13 0.00 0. ! estimated
sC3H5+O=CH2CO+CH3 0.75E+14 0.00 0. ! estimated
sC3H5+O=C2H5+CO 0.75E+14 0.00 0. ! estimated
sC3H5+OH=pC3H4+H2O 1.00E+13 0.00 0. ! estimated
sC3H5+OH=aC3H4+H2O 1.00E+13 0.00 0. ! estimated
sC3H5+OH=CH2CO+CH3+H 0.50E+13 0.00 0. ! estimated
!! addition-elimination
sC3H5+O2=CH3CO+CH2O 4.34E+12 0.00 0. ! Davis et al., J. Phys. Chem. A 103:5889(1999)
sC3H5+CH3=aC3H4+CH4 1.00E+11 0.00 0. ! Davis et al., J. Phys. Chem. A 103:5889(1999)
sC3H5+CH3=pC3H4+CH4 1.00E+11 0.00 0. ! Davis et al., J. Phys. Chem. A 103:5889(1999)
!! for H atom reaction abstraction is usually fast than addition-elimination with shallow well
!! remain question
!*********************************************************************************
! !
! C3H3O mechanism-HPMECH !
! !
!*********************************************************************************
C2H3+CO=C2H3CO 1.51E+11 0.00 4808.8
C2H3+HCO=C2H3CO+H 1.00E+13 0.00 0. ! Estimated
!
C2H3CO+H=C2H4+CO 1.00E+14 0.00 0. ! Estimated
!*********************************************************************************
! !
! C3H4O mechanism-HPMECH !
! !
!*********************************************************************************
C2H3CHO=C2H4+CO 2.00E+12 0.00 56300. ! estimated
! same as C3H2O, may not be very good, but no other sources can be referenced
C2H3CHO+H=C2H4+HCO 1.08E+11 0.45 5820.
C2H3CHO+H=C2H3CO+H2 3.98E+13 0.00 4200.
C2H3CHO+O=C2H3+OH+CO 3.00E+13 0.00 3540.
C2H3CHO+O=CH2O+CH2CO 1.90E+07 1.80 220.
C2H3CHO+OH=C2H3+H2O+CO 3.43E+09 1.18 -447.
C2H3CHO+CH3=C2H3CO+CH4 2.00E+13 0.00 11000.
!C2H3CHO+C2H3=C4H6-13+HCO 2.80E+21 -2.44 14720.
!! from USC-Mech II, looks reasonable
!*********************************************************************************
! !
! C3H6 mechanism-HPMECH !
! !
!*********************************************************************************
!C3H6=H2+aC3H4 4.00E+13 0.00 80000. ! Hidaka Int. J. Chem. Kinet. 24:761(1992)
!C3H6=CH4+C2H2 3.50E+12 0.00 70000. ! Hidaka Int. J. Chem. Kinet. 24:761(1992)
!! These two channels are not important. Could be safely deleted
C3H6+O=C2H5+HCO 0.97E+07 1.83 -546. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=CH3+CH2CHO 0.77E+07 1.83 -546. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=C2H3CHO+H+H 1.31E+07 1.83 -546. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=C2H4+CH2O 0.43E+07 1.83 -546. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=aC3H5+OH 1.75E+11 0.70 5884. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=sC3H5+OH 1.21E+11 0.70 8960. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+O=tC3H5+OH 6.03E+10 0.70 7633. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
! C3H6+O chemistry is not right in these rates
!! Let's take the abstrac rates and rearrange the addition-elimination rates
!! The first step on triplrt surface CH3CHCH2O is H- atom release or H2CO+CH3CH via bond fission
!! on singlet sruface, it must go through the intersystem crossing first
!! CH3CHCH2O will isomerized to CH3CH2CHO then forming C2H5+HCO and CH3+CH2HCO, C2H4+H2CO is also a product channel in low temp
!! on Triplet surface, the branching ratio is 75:25
!! on singlet it is about 56:44:0 when temp >1000 K, at room temp C2H4+H2CO is dominant
!! aussming isc is about 50:50(which is normal), then branching ratio of H+H+C2H3CHO: H2CO+C2H4: C2H5+HCO: Ch3+CH2CHO is 75:25:56:44
!! k=3.48E+7*T^1.83*exp(275/T) from Wing Tsang
C3H6+OH=aC3H5+H2O -1.21E+08 1.73 925. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
C3H6+OH=aC3H5+H2O 1.88E+07 2.03 684. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
!!C3H6+OH=aC3H5+H2O 8.31E+04 2.60 323. ! Zador et al. PCCP 11(2009) 11010-11053
C3H6+OH=sC3H5+H2O 7.80E+03 2.80 2193. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
C3H6+OH=sC3H5+H2O 1.02E+00 3.51 -101. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
C3H6+OH=tC3H5+H2O 4.67E+04 2.47 1748. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
C3H6+OH=tC3H5+H2O 5.70E-07 2.61 -3086. ! Zador et al. PCCP 11(2009) 11010-11053
DUPLICATE
!! Other channel are not important at low pressure flame conditions
!C3H6+O2=aC3H5+HO2 6.03E+13 0.00 47590. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!C3H6+HO2=aC3H5+H2O2 9.63E+03 2.60 13910. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
!C3H6+CH=C4H6-13+H 1.20E+14 0.00 0. ! ESTIMATED
!! Phys. Chem. Chem. Phys., 2009, 11, 655?664 C4H6 CH2CHCHCH2
!C3H6+CH2*=C4H7+H 1.00E+14 0.00 0. ! Hack W. et al.,
C3H6+CH2=aC3H5+CH3 2.00E+13 0.00 0.
!!Berichte der Bunsengesellschaft für physikalische Chemie
!!Volume 93, Issue 2, pages 165?170, Februar 1989
C3H6+CH3=aC3H5+CH4 2.20E+00 3.50 5675. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+CH3=sC3H5+CH4 8.40E-01 3.50 11660. ! Tsang W, J. Phys. Chem. Ref. Data 20:221(1991)
C3H6+C2H=C2H2+aC3H5 0.50E+14 0.00 140. ! half of C2H+C2H6 rate
C3H6+C2H=CH3+C4H4 0.70E+14 0.00 -140. ! estimated
!*********************************************************************************
! !
! C3H7 mechanism-HPMECH !
! !
!*********************************************************************************
C3H6+H=CH3+C2H4 7.88e+10 0.8700 3599.6
PLOG /0.04 7.88e+10 0.8700 3599.6/
PLOG /1. 2.67E+12 0.4736 5431.1/
PLOG /10. 9.25E+22 -2.5495 12898./
PLOG /10. 1.57E+05 2.5154 3679.1/
PLOG /100. 1.32E+23 -2.4248 16500./
PLOG /100. 2.51E+03 2.9088 3098.9/
!!Pressure dependence is very weak
C3H6+H=aC3H5+H2 -8.85E+08 1.307 3411.6
dup
C3H6+H=aC3H5+H2 5.48E+05 2.396 2613.4
dup
C3H6+H=tC3H5+H2 1.49E+02 3.381 8909.5
C3H6+H=sC3H5+H2 3.97E+02 3.252 12007.
dup
C3H6+H=sC3H5+H2 5.10E+02 3.234 12357.
dup
!*********************************************************************************
! !
! C4H mechanism-HPMECH !
! !
!*********************************************************************************
C4H+O=C2O+C2H 6.00E+13 0.00 0.0 ! estimated
C4H+O2=HCCO+C2O 5.00E+13 0.00 1500.0 ! estimated
C4H+H2=H+C4H2 2.10E+06 2.32 882. ! estimated
!!all from C2H chemistry, should be reasonable
!*********************************************************************************
! !
! C4H2 mechanism-HPMECH !
! !
!*********************************************************************************
C4H2+OH=H2O+C4H 9.15E+09 1.03 21746. ! Senosiain J. P., Klippenstein S. J., Miller J. A. Proc. Combust. Inst. 31 (2007) 185-192.
C4H2+OH=CO+C3H3 1.69E+28 -4.59 20140. ! Proc Comb Inst 31 185-193 (2007)
PLOG /0.01 2.58E+19 -2.44 3034./
PLOG /0.025 1.69E+28 -4.59 20140./
PLOG /0.1 7.65E+20 -2.83 4638./
PLOG /1. 2.11E+23 -3.47 7590./
PLOG /10. 1.63E+26 -4.18 13082./
PLOG /100. 5.20E+31 -5.36 31879./
C4H2+OH=H+H2C4O 5.52E+19 -2.35 7229. ! Senosiain J. P., Klippenstein S. J., Miller J. A. Proc. Combust. Inst. 31 (2007) 185-192.
PLOG /0.01 1.63E+15 -1.13 2549./
PLOG /0.025 5.52E+19 -2.35 7229./
PLOG /0.1 4.61E+23 -3.35 13059./
PLOG /1. 8.19E+16 -1.59 4204./
PLOG /10. 1.22E+22 -2.77 17186./
PLOG /100. 3.10E+18 -1.61 22113./
C4H2+H=nC4H3 4.17E+32 -6.49 9726. ! Klippenstein S. J., Miller J. A. J. Phys. Chem. A 109 (2005) 4285-4295.
PLOG/0.013 1.44E+63 -15.66 24018./
PLOG/0.013 4.17E+32 -6.49 9726./
PLOG/0.118 1.91E+47 -13.616 22832/
PLOG/0.118 1.61E+26 -5.6133 9389.7/
PLOG/1.000 7.30E+49 -11.049 21571 /
PLOG/1.000 3.47E+26 -4.3335 8703.8 /
PLOG/10.00 1.91E+41 -8.1799 19790/
PLOG/10.00 1.05E+25 -3.7911 8465.8/
PLOG/10.00 6.00E+35 -6.3292 19322/
PLOG/10.00 5.52E+20 -2.3188 7603./
C4H2+H(+M)=iC4H3(+M) 4.31E+10 1.16 1753. ! Klippenstein S. J., Miller J. A. J. Phys. Chem. A 109 (2005) 4285-4295.
LOW /2.30E+45 -8.10 2507. /
TROE /0.0748 1.0E-50 -4215.9 1.0E50/
H2/2.0/ CO/2.0/ CO2/3.0/ H2O/9.0/
C4H2+O=C3H2+CO 2.70E+13 0.00 1720. ! Warnatz J., in Combustion Chemistry, Gardiner, W. C. Jr. Springer-Verlag, New York (1984).
!C4H2+CH=C5H2+H 1.00E+14 0.00 0. ! estimate
!C4H2+CH2=H2CCCCCH+H 1.30E+13 0.00 4326. ! Bohland, T et al., Symp. Int. Combust. Proc. 21:841(1988)
!C4H2+CH2(S)=H2CCCCCH+H 1.70E+15 -0.39 0. ! Estimate from CH2sing+C2H2
C4H2+C2H=C6H2+H 9.60E+13 0.00 0. ! Wang H., and Frenklach M. Combust. Flame 110 (1997) 173.
C4H2+C2H=C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM WAN/FRE
PLOG / 0.026 1.10E+30 -6.30 2790.0/
PLOG / 0.118 1.30E+30 -6.12 2510.0/
PLOG / 1.00 4.50E+37 -7.68 7100.0/
!*********************************************************************************
! !
! C4H2O mechanism-HPMECH !
! !
!*********************************************************************************
! CH2CCCO
!C4H2O+H=C2H2+HCCO 5.00E+13 0.00 3000. ! Miller, J.A.; Melius, C.F. Combust.Flame 1992, 91, 21.
!C4H2O+OH=CH2CO+HCCO 1.00E+07 2.00 2000. ! Miller, J.A.; Melius, C.F. Combust.Flame 1992, 91, 21.
!! to complete the mechanism
!*********************************************************************************
! !
! C4H3 mechanism-HPMECH !
! !
!*********************************************************************************
!iC4H3+O=C4H2O+H 6.00E+13 0.00 0. ! estimated
iC4H3+O=CH2CO+C2H 6.00E+13 0.00 0. ! estimated
!
!nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM WAN/FRE
!nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM WAN/FRE
nC4H3 = iC4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM WAN/FRE
!
!nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM WAN/FRE
!nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM WAN/FRE
nC4H3 + H = iC4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM WAN/FRE
!
!nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM WAN/FRE
!nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM WAN/FRE
! nC4H3 + H = C2H2 + H2CC 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM WAN/FRE
!
!nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM WAN/FRE
!nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM WAN/FRE
nC4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM WAN/FRE
!
nC4H3+H = C4H2+H2 3.00E+13 0.00 0. != 0.5*C2H3+H
nC4H3+OH = C4H2+H2O 2.00E+12 0.00 0. != 0.5*C2H3+OH
!
nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM WAN/FRE
PLOG/0.013 1.40E+15 -0.81 10000./
PLOG/0.026 3.70E+16 -1.21 11100./
PLOG/0.118 1.80E+19 -1.95 13200. /
PLOG/1.000 2.50E+14 -0.56 10600./
PLOG/10.00 1.20E+17 -1.28 13700./
nC4H3 + C2H2 = C6H5 9.60E+70 -17.77 31300. ! 760 Torr RRKM WAN/FRE
PLOG/0.013 1.40E+67 -17.42 23000./
PLOG/0.026 2.30E+68 -17.65 24400./
PLOG/0.118 9.80E+68 -17.58 26500. /
PLOG/1.000 9.60E+70 -17.77 31300./
PLOG/10.00 1.90E+63 -15.25 30600./
nC4H3 + C2H2 = o-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM WAN/FRE
PLOG/0.013 9.20E+33 -6.57 15900./
PLOG/0.026 1.90E+36 -7.21 17900./
PLOG/0.118 3.50E+41 -8.63 23000./
PLOG/1.000 6.90E+46 -10.01 30100./
PLOG/10.00 3.10E+49 -10.59 37700./
!
! Reactions of iC4H3
!
!iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM WAN/FRE
!iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM WAN/FRE
iC4H3 + H = C2H2 + H2CC 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM WAN/FRE
!
!iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM WAN/FRE
!iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM WAN/FRE
iC4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM WAN/FRE
!
iC4H3+H = C4H2+H2 6.00E+13 0.00 0. != C2H3+H
iC4H3+OH = C4H2+H2O 4.00E+12 0.00 0. != C2H3+OH
iC4H3+O2 = HCCO+CH2CO 7.86E+16 -1.80 0. !89SLA/BER
!*********************************************************************************
! !
! C4H4 mechanism-HPMECH !
! !
!*********************************************************************************
C4H4 + H = nC4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM WAN/FRE
PLOG/0.013 1.20E+51 -12.57 12300. /
PLOG/0.026 4.20E+50 -12.34 12500./
PLOG/0.118 1.10E+50 -11.94 13400./
PLOG/1.000 1.30E+51 -11.92 16500./
PLOG/10.00 6.20E+45 -10.08 15800./
C4H4 + H = iC4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM WAN/FRE
PLOG/0.013 6.10E+53 -13.19 14200. /
PLOG/0.026 9.60E+52 -12.85 14300./
PLOG/0.118 2.10E+52 -12.44 15500./
PLOG/1.000 4.90E+51 -11.92 17700./
PLOG/10.00 1.50E+48 -10.58 18800./
C4H4+H = nC4H3+H2 6.65E+05 2.53 12240. !97WAN/FRE
C4H4+H = iC4H3+H2 3.33E+05 2.53 9240. !97WAN/FRE
C4H4+OH = nC4H3+H2O 3.10E+07 2.0 3430. !97WAN/FRE
C4H4+OH = iC4H3+H2O 1.55E+07 2.0 430. !97WAN/FRE
C4H4+O = C3H3+HCO 6.00E+08 1.45 -860. != C4H6+O
C4H4+C2H = l-C6H4+H 1.20E+13 0.0 0. != C2H+C2H4
!*********************************************************************************
! !
! C4H5 mechanism-HPMECH !
! !
!*********************************************************************************
nC4H5+OH=C4H4+H2O 2.00E+13 0.00 0. !estimated
!! I will assume the abstraction is fast with very little temp dependence
!! different from USC-Mech II and Jim Miller's. H-atom abstraction from Radicals is always fast.
!! since C-H bond is weak, for example C2H3,
!! however, addition-elimination is also a possibility for unsaturated species
nC4H5+OH=HCO+aC3H5 3.00E+13 0.00 0. !estimated
!! again from Jim Miller, The OH in the intermediate is weak, H is ready to trasnfer via four center or six center TS
!! products could be HCO+CH3CHCH or HCO+CH2CHCH2, using the latter
nC4H5+H=C4H4+H2 3.00E+13 0.00 0. ! Wang H., and Frenklach M. Combust. Flame 110 (1997) 173.
!! radical-radical reaction fast, increase a factor of 2
nC4H5+O=CO+aC3H5 6.00E+13 0.00 0. ! estimated
!! should be very fast CH2CHCHCH. RADICAL SITE SIMILAR AS C2H3+O
nC4H5+O2=CH2CO+CH2CHO 1.00E+13 0.00 0. ! estimated
!! this actually is from Jim Miller's. make more sense to me via five center TS
!! analogy to C2H3+O2 for entrance channel, no barrier
!! these three may be true, but I guess they wont be important
!! ignore them for now
nC4H5+C2H=FC6H6 4.00E+12 0.00 0. ! JAM6
nC4H5+C2H=C6H5+H 1.60E+13 0.00 0. ! JAM6
nC4H5+C2H=C4H4+C2H2 3.00E+12 0.00 5000. ! JAM6
!nC4H5+C2H3=FC6H6 1.00E+13 0.00 0.0 ! JAM6
!nC4H5+C2H3=C6H5+H 6.00E+12 0.00 0.0 ! JAM6
iC4H5+O=C2H3+CH2CO 3.00E+13 0.00 0.0 ! JAM
iC4H5+O=CH2O+C3H3 3.00E+13 0.00 0.0 ! JAM
!! resonant structure. O addition equally on two C-sites
iC4H5+H=C3H3+CH3 1.00E+14 0.00 0. ! JAM
iC4H5+H=C2H2+C2H4 3.00E+13 0.00 0. ! JAM&SJK
!! make sense from simple structure estimation
iC4H5+OH=C4H4+H2O 2.00E+13 0.00 0. ! JAM
! that's is what it is supposed to be
iC4H5+OH=C2H4+CH2CO 2.00E+13 0.00 0. ! JAM
iC4H5+OH=CH2O+aC3H4 2.00E+13 0.00 0. ! JAM
iC4H5+OH=CH2OH+C3H3 3.00E+12 0.00 0. ! JAM
!! two sites barrierless addition, products make sense
iC4H5+O2=CH2CHO+CH2CO 7.40E+15 -1.37 11910. ! Rutz et al. J. Phys. Chem. A 2011, 115, 1018?1026
iC4H5+O2=C2H3CO+CH2O 4.52E+19 -2.20 9990. ! Rutz et al. J. Phys. Chem. A 2011, 115, 1018?1026
!iC4H5+O2=CH2CHO+CH2CO 2.14E+11 0.21 12760. ! Rutz et al. J. Phys. Chem. A 2011, 115, 1018?1026
!! make sense for me
iC4H5+C2H=FC6H6 1.00E+13 0.00 0.0 ! JAM6
iC4H5+C2H=C6H5+H 6.00E+12 0.00 0.0 ! JAM6
iC4H5+C2H=2C3H3 4.00E+12 0.00 0.0 ! JAM6
iC4H5+C2H=C4H4+C2H2 3.00E+12 0.00 5000.0 ! JAM6
!! trust Jim Miller no other choice
!! Imporant Note: the following rates are calculated using N2 as the collider
!! recombination are not important for the reaction systems. So will not think about the colision efficencies
nC4H5+C2H2=H+C6H6 2.94E+16 -1.09 9257. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
PLOG /0.01 1.37E+16 -1.00 8896./
PLOG /0.025 2.94E+16 -1.09 9259./
PLOG /0.1 1.37E+16 -1.00 8898./
PLOG /1. 1.37E+16 -1.00 8900./
PLOG /10. 1.69E+16 -1.03 8967./
PLOG /100. 1.65E+16 -1.01 9480./
nC4H5+C2H2=H+FC6H6 1.52E+15 -0.76 8762. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
PLOG /0.01 1.52E+15 -0.76 8766./
PLOG /0.025 1.52E+15 -0.76 8766./
PLOG /0.1 1.53E+15 -0.76 8766./
PLOG /1. 4.62E+15 -0.89 9142./
PLOG /10. 1.74E+19 -1.86 12382./
PLOG /100. 1.23E+20 -2.00 16152./
!nC4H5+C2H2=H+CH2CHCHCHCCH 1.14E+09 1.39 17338. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
! PLOG /0.01 1.86E-15 1.39 8723./
! PLOG /0.025 1.90E-15 1.39 8727./
! PLOG /0.1 2.42E-15 1.36 8777./
! PLOG /1. 1.87E-15 1.39 8723./
! PLOG /10. 8.47E-15 1.21 9065./
! PLOG /100. 4.94E-14 1.03 9784./
!nC4H5+C2H2=C6H7 2.85E+48 -12.29 15693.4 ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
! PLOG /1. 4.74E+24 -12.29 7902./ ! 500 K-2500 K
! PLOG /1. 5.80E-30 4.01 -2574./ ! 500 K-2500 K
! PLOG /10. 2.39E+20 -10.08 8905./ ! 500 K-2000 K
! PLOG /10. 2.64E+20 -33.59 -63439./ ! 500 K-2000 K
! PLOG /100. 7.69E+10 -6.68 8499./ ! 500 K-1500 K
! PLOG /100. 3.99E+03 -25.14 -57252./ ! 500 K-1500 K
iC4H5+C2H2=H+C6H6 1.47E+23 -3.28 24907. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
PLOG /0.01 1.47E+23 -3.28 24907./
PLOG /0.025 1.47E+23 -3.28 24907./
PLOG /0.1 1.47E+23 -3.28 24907./
PLOG /1. 1.67E+23 -3.30 24959./
PLOG /10. 8.25E+24 -3.76 24562./
PLOG /100. 5.37E+32 -5.84 35023./
iC4H5+C2H2=H+FC6H6 1.01E+34 -5.94 28786. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
PLOG /0.01 6.50E+24 -3.44 20319./
PLOG /0.025 1.01E+34 -5.94 28786./
PLOG /0.1 6.50E+24 -3.44 20319./
PLOG /1. 6.80E+24 -3.45 20337./
PLOG /10. 9.70E+25 -3.76 21326./
PLOG /100. 5.22E+41 -7.94 39597./
iC4H5+C2H2=H+C4H5C2H 5.70E+18 -1.43 30351. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
PLOG /0.01 5.59E+18 -1.43 30341./
PLOG /0.025 5.70E+18 -1.43 30351./
PLOG /0.1 7.29E+18 -1.46 30465./
PLOG /1. 5.59E+18 -1.43 30341./
PLOG /10. 5.62E+19 -1.69 31434./
PLOG /100. 4.70E+23 -2.73 36142./
!iC4H5+C2H2=H+CHCCH2CHCCH2 6.44E+15 -0.52 38439. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
! CHCCH2CHCCH2 aka 1,2-Hexadiene-5-yne
! PLOG /0.01 6.44E+15 -0.52 38439./
! PLOG /0.025 6.44E+15 -0.52 38439./
! PLOG /0.1 6.44E+15 -0.52 38439./
! PLOG /1. 6.62E+15 -0.53 38452./
! PLOG /10. 9.94E+15 -0.57 38647./
! PLOG /100. 5.67E+17 -1.04 40582./
!iC4H5+C2H2=C6H7 1.14E+31 -9.21 19403. ! Senosiain, et al., J. Phys. Chem. A 2007, 111, 3740
! PLOG /1. 1.14E+31 -9.21 19403./
! PLOG /1. 4.34E+39 -9.12 19210./
! PLOG /10. 6.68E+51 -11.97 29666./
! PLOG /10. 3.60E+51 -28.03 -70552./
! PLOG /100. 4.03E+42 -8.76 28819./
! PLOG /100. 3.41E+41 -25.42 -77676./
nC4H5 + H = iC4H5 + H 6.00E+13 0.00 0.00 ! Estimated
!*********************************************************************************
! !
! C4H6 mechanism-HPMECH !
! !
!*********************************************************************************
!! C4H6 ! CH2CHCHCH2 54.0924 CH2=CH-CH=CH2
!! C4H612 ! CH3CHCCH2 54.0924 CH3-CH=C=CH2
!! iiC4H6 ! CH3CCCH3
!C4H6-13 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr WAN/FRE
!PLOG / 0.026 8.20E+51 -10.92 118409./
!PLOG / 0.118 3.30E+45 -8.95 115934./
!PLOG / 1.00 5.70E+36 -6.27 112353./
!
!C4H6-13 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr WAN/FRE
!PLOG / 0.026 3.50E+61 -13.87 129677./
!PLOG / 0.118 8.50E+54 -11.78 127472./
!PLOG / 1.00 5.30E+44 -8.62 123608./
!
! C4H6-13 = C4H4+H2 2.50E+15 0.0 94700. !96HID/HIG
! C4H6-13+H = nC4H5+H2 1.33E+06 2.53 12240. != C2H4+H
! C4H6-13+H = iC4H5+H2 6.65E+05 2.53 9240. !Estimated
!
!C2H4 + C2H3 = C4H6-13 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM WAN/FRE
!C2H4 + C2H3 = C4H6-13 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM WAN/FRE
! C4H6-13+H = C2H4+C2H3 1.46E+30 -4.34 21647. !97WAN/FRE 1 atm
!C4H6-13+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm
!C4H6-13+O=CH3CHCHCO+H 1.50E+08 1.45 -860. !USC-Mech II
!C4H6-13+O=CH2CHCHCHO+H 4.50E+08 1.45 -860. !USC-Mech II
!! rates were determined in ADUSEI ET AL.,J. Phys. Chem. 1993,97, 1406-1408
!! But products is unknown.
!! Hai Wang did the calculation in 2000 and estimated the branching ratios
!C4H6-13+O=nC4H5+OH 7.50E+06 1.90 3740. ! USC-Mech II
!C4H6-13+O=iC4H5+OH 7.50E+06 1.90 3740. ! USC-Mech II
!! abstraction is slow for O(3P), they are from estimation in J Phys Chem 91:1568(1987)
!!C2H4+H=C2H3+H2 2.40E+02 3.62 11267. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
!! Will think about it more carefully.
!C4H6-13+H=pC3H4+CH3 2.00E+12 0.00 7000. ! USC-Mech II
!C4H6-13+H=aC3H4+CH3 2.00E+12 0.00 7000. ! USC-Mech II
!!20 Torrr data
!! these reactions should have an entrance barrier. for example H+C2H2=C2H3, H+C2H4=C2H5
!! But the barrier is small to form CH3CHCHCH2, the following isomerizations have high barrier to form final products
!C4H6-13+OH=CH3CHO+C2H3 6.30E+12 0.00 -874. ! From Jim Miller's
!C4H6-13+OH=aC3H5+CH2O 6.30E+12 0.00 -874. ! From Jim Miller's
!! addtion equally to carbon sites, products channel energy are lower
!! assuming rates are the same
!C4H6-13+OH=nC4H5+H2O 1.53E+06 2.07 1905. ! Jim Miller's J. Phys. Chem. A 2010, 114, 8312?8318
! DUPLICATE
!C4H6-13+OH=nC4H5+H2O 3.49E+06 2.04 4292. ! Jim Miller's J. Phys. Chem. A 2010, 114, 8312?8318
! DUPLICATE
!C4H6-13+OH=iC4H5+H2O 1.54E+06 2.07 1441. ! Jim Miller's J. Phys. Chem. A 2010, 114, 8312?8318
! DUPLICATE
!C4H6-13+OH=iC4H5+H2O 1.62E+07 1.99 2150. ! Jim Miller's J. Phys. Chem. A 2010, 114, 8312?8318
! DUPLICATE
!! reduce this one a factor of 2
!! OH reaction is complicated. several addition and abstraction channels
!! addition is two transition state system. abstraction should be dominant when T>800K
!! total rate matches low temp expts.
!! Jim Miller's old rate is not too good, new rate is close to my estimation.
!C4H6-13+CH3=nC4H5+CH4 2.00E+14 0.00 22800. ! USC-Mech II
!C4H6-13+CH3=iC4H5+CH4 1.00E+14 0.00 19800. ! USC-Mech II
!! 1,2-C4H6 Chemistry CH3CHCCH2
!C4H6-12=iC4H5+H 4.20E+15 0.00 92600. !95LEU/LIN
!C4H6-12+H=C4H6-13+H 2.00E+13 0.00 4000. !Estimated
!C4H6-12+H=iC4H5+H2 1.70E+05 2.50 2490. != C3H6+H
!C4H6-12+H=aC3H4+CH3 2.00E+13 0.00 2000. !97WAN/FRE
!C4H6-12+H=pC3H4+CH3 2.00E+13 0.00 2000. !97WAN/FRE
!C4H6-12+O=CH2CO+C2H4 1.20E+08 1.65 327. != C3H6+O
!C4H6-12+O=iC4H5+OH 1.80E+11 0.70 5880. != C3H6+O
!C4H6-12+OH=iC4H5+H2O 3.10E+06 2.00 -298. != C3H6+OH
!C4H6-12=C4H6-13 3.00E+13 0.00 65000. !96HID/HIG
!C4H6-12+CH3=iC4H5+CH4 7.00E+13 0.00 18500. !88KER/SIN
!! iiC4H6 ! CH3CCCH3
!C4H6-2=C4H6-13 3.00E+13 0.00 65000. !96HID/HIG
!C4H6-2=C4H6-12 3.00E+13 0.00 67000. !96HID/HIG
!C4H6-2+H=C4H6-12+H 2.00E+13 0.00 4000. !Estimated
!C4H6-2+H=iC4H5+H2 3.40E+05 2.50 2490. != C3H6+H
!C4H6-2+H=CH3+pC3H4 2.60E+05 2.50 1000. !96HID/HIG
!C4H6-2=H+iC4H5 5.00E+15 0.00 87300. !96HID/HIG
!C4H6-2+CH3=iC4H5+CH4 1.40E+14 0.00 18500. !Estimated
!! USC-Mech II and reference therein is the most reliable source
!! most of the reaction products and rates are reasonable
!*********************************************************************************
! !
! C5H2 mechanism-HPMECH !
! !
!*********************************************************************************
!! C5H2----HCCCCCH radicals triplet state
!C5H2+O=C4H2+CO 6.00E+13 0.00 0. ! estimated
!C5H2+OH=C4H2+CO+H 2.50E+13 0.00 0. ! estimated
!! product is not too right, however, dont want to bother with new thermo
!! negelect C5H3 dissociation or C5H2+H association for now
!! reaction with O2
!C5H2+CH=C6H2+H 1.00E+14 0.00 0.0 ! estimated
!!C5H2+C2H=C7H2+H 1.00E+14 0.00 0.0 ! estimated
!!Should be in the right range
!H2CCCCCH+OH=C5H2+H2O 2.00E+13 0.00 0. ! estimated
!HCCCHCCH+OH=C5H2+H2O 2.00E+13 0.00 0. ! estimated
!H2CCCCCH+O=C4H+CH2O 8.00E+13 0.00 0. ! estimated
!HCCCHCCH+O=C3H2+HCCO 8.00E+13 0.00 0. ! estimated
!H2CCCCCH+H=C5H2+H2 4.00E+13 0.00 0. ! estimated
!HCCCHCCH+H=C5H2+H2 4.00E+13 0.00 0. ! estimated
!H2CCCCCH+CH3=C5H2+CH4 3.00E+12 0.00 5000. ! estimated
!HCCCHCCH+CH3=C5H2+CH4 3.00E+12 0.00 5000. ! estimated
!! right range for all above, not too important anyway I guess
!HCCCHCCH+H=H2CCCCCH+H 1.00E+13 0.00 0. ! estimated
!! depdening on thermo, if reactant is less stable, the rate could be 1.0E14 or at least 6.0E13
!H2CCCCCH+CH3=FC6H6 1.00E+11 0.00 0.0 ! JAM 11/2007
!H2CCCCCH+CH3=C6H5+H 1.00E+11 0.00 0.0 ! JAM 11/2007
!H2CCCCCH+CH3=C6H6 5.00E+10 0.00 0.0 ! JAM 11/2007
! These need some work
!HCCCHCCH+CH3=FC6H6 1.00E+11 0.00 0. ! JAM 11/2007
!HCCCHCCH+CH3=C6H5+H 1.00E+11 0.00 0. ! JAM 11/2007
!! The thermo of C5H3 has to re-evaluated before assessing the rates
!*********************************************************************************
! !
! C6H2 mechanism-HPMECH !
! !
!*********************************************************************************
C6H2+H=C6H3 1.10E+30 -4.92 10800.0 ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
!C6H2+O=C5H2+CO 2.70E+13 0.00 1720. ! Estimated
!C6H2+OH=HCCCHCCH+CO 1.68E+28 -4.59 20140. ! Estimated
!! this channel should be pretty good
!! but the other channels are too complicated to write the rate and thermo---H+C5H2O
!*********************************************************************************
! !
! C6H3 mechanism-HPMECH !
! !
!*********************************************************************************
!! linear species HCC-C*=CH-CCH
C6H3+H=C4H2+C2H2 2.40E+19 -1.60 2800. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
!C6H3+H=l-C6H4 4.20E+44 -10.27 7890. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
C6H3+H=C6H2+H2 4.00E+13 0.00 0. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
C6H3+OH=C6H2+H2O 2.00E+13 0.00 0. ! estimate
C6H3+O2=>CO+C3H2+HCCO 5.00E+11 0.00 0. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
!! this one is slow, no doubt about it
!*********************************************************************************
! !
! C6H4 mechanism-HPMECH !
! !
!*********************************************************************************
!!o-C6H4 decomposition
!!l-C6H4 HCC-CH=CH-CCH
!! remember to check the thermo
!o-C6H4=C2H2+C4H2 1.95E+90 -21.30 139390. ! Moskaleva et al., Phys. Chem. Chem. Phys., 1999, 1, 3967-3972
!! 100 Torr data
!o-C6H4=l-C6H4 4.77E119 -30.10 151502. ! Moskaleva et al., Phys. Chem. Chem. Phys., 1999, 1, 3967-3972
!! 100 Torr data for O-C6H4 to p-C6H4, but p-C6H4 will isomerize to l-C6h4 very quickly
!!l-C6H4+H=n-C6H5 3.30E+44 -10.04 18800. ! (54) Wang 97
!! it wont be stablized at all. I can hardly believe the existence of n-C6H5 in combustion enviroments
!o-C6H4+OH=C5H5+CO 1.00E+13 0.00 0. ! Estimated
!! Hai Wang has the same number
!o-C6H4+O=OH+C6H3 1.00E+13 0.00 0. ! Estimated
!! at least at this level for high temp
!l-C6H4+H=C6H5 3.60E+77 -20.09 28100. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
!l-C6H4+OH=C6H3+H2O 3.10E+06 2.00 430. ! Wang, H.; Frenklach, M. Combust.Flame 1997, 110, 173.
!!reasonable
!*********************************************************************************
! !
! C6H5 mechanism-HPMECH !
! !
!*********************************************************************************
!!!! I dont like the idea of linear C6H5, it can easily stablize to phenyl
C6H5(+M)=o-C6H4+H(+M) 4.30E+12 0.62 77313. ! Hai Wang et al., Proc combust. Inst. 28(2000) 1545-1555
LOW/ 1.00E+84 -18.87 90064 /
TROE/ 0.902, 696., 358., 3856. /
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/
!! will check collision efficiency
!! I am not sure about the rate either
!! C6H5+H=o-C6H4+H2 2.00E+11 1.10 24500. ! 01-MEB-LIN 1 atm wenjun citied this from USC_II
!! I am very surprised to see this rate, it is terribly wrong. Misinterpretation of the paper.
C6H5+H=o-C6H4+H2 1.10E+06 2.36 4931. ! Mebel, et al., J Chem Phys 114(2001) 8421
!C6H5+O=C5H5+CO 1.00E+14 0.00 0. ! FRANK et al., Symposium (International) on Combustion 25(1994) 833-840
C6H5+OH=C6H5O+H 5.00E+13 0.00 0. ! estimate
!C6H5+OH=C6H5O+H 5.00E+13 0.00 0. ! estimate
C6H5+OH=o-C6H4+H2O 1.00E+07 2.00 1000. ! estimate
!!C6H5+O2=C6H5O+O 2.39E+21 -2.62 4400. !(121) Richter 02
C6H5+O2=C6H5O+O 1.02E+13 0.00 3580. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
!! This reaction is very complicated. MC Lin had the PES, but didn't calculate the rates
!!C6H5+O2=C6H4O2+H 3.00E+13 0.00 8982. !(139) Sivaramakrishnan 04
!! very high pressure expts with big errors of temperature. Rates are not too good to believe.
C6H5+O2=C6H4O2+H 4.50E+12 0.00 3590. ! FRANK et al, Symp. Int. Combust. Proc. 25(1994) 833
!!C6H4O2=C5H4O+CO 7.40E+11 0.00 59000. ! 94-FRA-HER
C6H5+HO2=C6H5O+OH 5.00E+13 0.00 1000. !(108) Leung/Linstedt 95
!! might be too fast, HO2 will not so reactive. will think about it
!! Product is most likely to be correct.
C6H5+H2=C6H6+H 5.71E+04 2.43 6277. ! Mebel, et al., J. Phys. Chem. A 1997, 101, 3189-3196
!! accuarte through 200-1500 K comparing to experimental data
!C6H5+CH3=C6H5CH3 1.48E+13 0.00 0. ! Tokmakov et al., J Phys Chem A 103(1999) 3636-3645
!! Toluene decomposition ?
C6H5+CH4=C6H6+CH3 6.03E+12 0.00 12321. ! Tokmakov et al., J Phys Chem A 103(1999) 3636-3645
!C6H5+C2H2=C6H5C2H+H 4.00E+13 0.00 10093. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
!! MC has a very good calcuation results
C6H5+C2H4=C6H6+C2H3 5.69E-02 4.47 4471. ! Tokmakov et al.,J. Phys. Chem. A 2004, 108, 9697-9714
!*********************************************************************************
! !
! C6H5O mechanism-HPMECH !
! !
!*********************************************************************************
!C6H5O=C5H5+CO 1.01E+11 0.00 43900. ! Lin et al. J Phys Chem 1986, 90, 425-431
!! shock tube experiment at 0.4 atm to 0.9 atm
!! decrease a factor of 5 may be too much, a factor of 5 will be alright. Done!
!!C6H5O+H=C5H5+HCO 1.00E+13 0.00 12000. ! USC Mech II
!! dont see the possibility for this channel. Even if it exists, it is minor anyway
C6H5O+H=C5H6+CO 5.00E+13 0.00 0. ! estimated from MC Lin's paper on C6H5OH PES
!!C6H5O+O=C6H4O2+H 2.60E+10 0.47 795. ! MEB-LIN-95 (added 9/23)
!! wrong interpretation of the paper. and the results of the paper is not reliable
!C6H5O+O=C5H5+CO2 2.00E+13 0.00 0. ! estimated
!C6H5O+O=C6H4O2+H 1.20E+14 0.00 0. ! estimated
!! all the previous rates of this reaction are estimation.
!! i believe current value should be more reliable even though it may not necessarily give the best simulation
!!C6H5O+H=C6H5OH 4.43E+60 -13.23 30010. !(121) Richter 02
!! This rate is so wrong! Write in reverse reaction
!C6H5O+OH=C6H4O+H2O 2.95E+06 2.00 -1312.0 ! USC Mech II
!C6H5+C6H5=C6H5C6H5 5.70E+12 0.00 0. !HEC/HIP 96 from Lindstedt 96
!A+C6H5=C6H5C6H5+H 2.00E+12 0.00 3996.7 !FAH/STE 89 from Lindstedt 96
!C6H5CH2+C6H5CH2=BiBenzyl 2.51E+11 0.40 0. !(114) Emdee/Bre92
!BiBenzyl+H=C6H5CHCH2+C6H5+H2 5.01E+13 0.00 13000. !(144) Colket 94
!*********************************************************************************
! !
! C6H4O2 mechanism-HPMECH !
! !
!*********************************************************************************
!C6H4O2=C5H4O+CO 7.40E+10 0.00 59020. ! FRANK et al, Symp. Int. Combust. Proc. 25(1994) 833
!! experiments are at 1.3~2.3 atm. decrease the rate a factor of 10 may be OK for the 30 Torr experiments considering the falloff
!!C6H4O2+OH rate is about 3.0E12 at 300K, but the products is very hard to check
!C6H4O2+H=CO+C5H5O 4.30E+09 1.45 3900. ! USC Mech II
!C6H4O2+O=2CO+C2H2+CH2CO 3.00E+13 0.00 5000. ! USC Mech II
!*********************************************************************************
! !
! C6H6 mechanism-HPMECH !
! !
!*********************************************************************************
C6H6+OH=C6H5+H2O 2.34E+04 2.68 733. ! Seta et al., J. Phys. Chem. A 2006, 110, 5081-5090
C6H6+OH=C6H5OH+H 1.32E+02 3.25 5589. ! Seta et al., J. Phys. Chem. A 2006, 110, 5081-5090
C6H6+O=C6H5O+H 1.98E+07 1.80 3974. ! Taatjes et al., J. Phys. Chem. A 2010, 114, 3355?3370
C6H6+O=C6H5OH 1.50E+29 -4.72 13342. ! Taatjes et al., J. Phys. Chem. A 2010, 114, 3355?3370
DUPLICATE
C6H6+O=C6H5OH 8.31E+04 -5.04 9356. ! Taatjes et al., J. Phys. Chem. A 2010, 114, 3355?3370
DUPLICATE
C6H6+O=C5H6+CO 7.20E+13 0.12 11777. ! Taatjes et al., J. Phys. Chem. A 2010, 114, 3355?3370
!!C6H6+O=C6H5+OH
!! Abstraction is minor at low temp for sure, but might be important at higher temp
!! however, all the results conclude it is not important except J. Phys. Chem. A 2007, 111, 3836-3849
C6H6+O2=C6H5+HO2 6.30E+13 0.00 60000. ! Asaba et al., Proc. Int. Symp. Shock Tubes Waves 8(1971) 1-12
!! This rate is actually an estimation. it seems that all the information about this reaction are from this referenece
!*********************************************************************************
! !
! C6H5OH mechanism-HPMECH !
! !
!*********************************************************************************
C6H5OH+M=C6H5O+H+M 2.56E+94 -28.21 125976. ! Xu et al. J. Phys. Chem. A 2006, 110, 1672-1677
C6H5OH=C5H6+CO 8.62E+15 -0.61 74115. ! Xu et al. J. Phys. Chem. A 2006, 110, 1672-1677
C6H5OH+H=C6H5O+H2 1.15E+14 0.00 12400. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
C6H5OH+OH=H2O+C6H5O 1.00E+13 0.00 880. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
C6H5OH+O=C6H5O+OH 1.69E+13 0.00 3060. ! Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)
END