© Alexander KONNOV
Detailed reaction mechanism for small hydrocarbons combustion
Previous version: July 14, 2000--- Updated: July 16, 2003
Content
The mechanism presented here includes much more than methane (or natural gas) oxidation reaction set. The combustion of C2-C3 hydrocarbon species and their derivatives, N-H-O chemistry and in-flame NOx formation and reburning are included in all details.
The simplest way to use this mechanism is to use it with CHEMKIN (tm) collection of codes (Kee et al., 1990a, 1990b, Lutz et al., 1990).
The basic C/H/O C1-C2 reaction mechanism originates from the methane combustion mechanism (Borisov et al., 1982) that was extended to cover reactions for methanol (Borisov et al., 1992a), acetaldehyde (Borisov et al., 1990a), ethanol (Borisov et al., 1992b), and ethylene oxide (Borisov et al., 1990b). It was largely revised using several sources (Tan et al., 1994, Ranzi et al., 1994, Warnatz, 1984), and updated on the basis of recent recommendations of European Evaluation Group (Baulch et al., 1994). The C/H/N/O reaction sub-mechanism is developed on the basis of the widely used Miller-Bowman (1989) scheme with many additional reactions from other sources. Current version 0.5 of the mechanism consists of 1200 reactions among 127 species.
To keep close consistency with CHEMKIN presentation of the pressure-dependent rate constants and collisional efficiencies similar notations are used in the mechanism. The keyword LOW stands for the rate constant at the low-pressure limit, in the absence of other keywords Lindemann (1922) formulation of a fall-off reaction is used. The keyword TROE marks presentation of the blending function F_cent in the parametric form proposed by Troe et al. (1983), and SRI marks presentation of this function in the form proposed by Stewart et al. (1989). Enhanced third body efficiencies of certain species are presented in slashes (/). In a few cases the rate constant is presented as a sum of two Arrhenius expressions.
Chemical species transport properties (Kee et al., 1990c) from Sandia National Laboratories, USA have been used for the modeling.
Thermodynamic data in this file are mainly from Burcat and McBride (1997). For some species, for example, CH3CO3H, CH3CO3, CH3CO2H, CH3CO2, IC3H7O2H, IC3H7O2, NC3H7O2H, NC3H7O2, O2C3H6OH, C3H5O2H, C3H5O2, thermochemical properties have been estimated using THERM code (Ritter and Bozzelli, 1991). History of the thermodynamic datafile is presented inside the files.
This kinetic scheme has been validated with selected experimental data for decomposition, oxidation, ignition, and flame structure of hydrogen, carbon monoxide, formaldehyde, methanol, methane, N2O, NO, NO2, NH3, and N2H4. Overview of the mechanism validation demonstrates performance of the mechanism.
Previous versions of the mechanism:
- Baulch, D.L., Cobos, C.J., Cox, R.A., Frank, P., Hayman, G., Just, Th., Kerr, J.A., Murrells, T., Pilling, M.J., Troe, J., Walker, R.W., Warnatz, J. (1994) Summary table of evaluated kinetic data for combustion modeling. Combust. Flame, 98, p.59- 79.
- Borisov, A.A., Dragalova, E.V., Zamanskii, V.M., Lisyanskii, V.V., and Skachkov, G.I. (1982) Kinetics and mechanism of methane self-ignition. Khim. Fizika, N 4, pp. 536-543.
- Borisov, A.A., Zamanskii, V.M., Konnov, A.A., and Skachkov, G.I. (1990a) Mechanism of high-temperature acetaldehyde oxidation. Sov.J.Chem.Phys. 6:748-755.
- Borisov, A.A., Zamanskii, V.M., Konnov, A.A., Lisyanskii, V.V., and Skachkov, G.I. (1990b) Pyrolysis and ignition of ethylene oxide. Sov.J.Chem.Phys. 6:2181-2195.
- Borisov, A.A., Zamanskii, V.M., Lisyanskii, V.V., and Rusakov, S.A. (1992a) High-temperature methanol oxidation. Sov.J.Chem.Phys., v.9(8), pp.1836-1849.
- Borisov, A.A., Zamanskii, V.M., Konnov, A.A., Lisyanskii, V.V., Rusakov, S.A., and Skachkov, G.I. (1992b) A mechanism of high-temperature ethanol ignition. Sov.J.Chem.Phys. 9:2527-2537 .
- Burcat, A. and McBride, B. "1997 Ideal Gas Thermodynamic Data for Combustion and Air-Pollution Use" Technion Aerospace Engineering (TAE) Report # 804 June 1997.
- Gilbert, R.G., Luther, K., and Troe, J. (1983) Ber. Bunsenges. Phys. Chem., v.87, p. 169-177.
- Kee R.J., Rupley F.M., Miller J.A.: (1990a) Sandia National Laboratories Report, SAND89-8009.
- Kee R.J., Grcar J.F., Smooke M.D., Miller J.A.: (1990b) Sandia National Laboratories Report, SAND85-8240.
- Kee R.J., Dixon-Lewis G., Warnatz J., Coltrin M.E., Miller J.A.: (1990c) Sandia National Laboratories Report, SAND86-8246.
- Kee R.J., Rupley F.M., Miller J.A.: (1990d) Sandia National Laboratories Report, SAND87-8215B.
- Lutz, A.E., Kee R.J., Miller, J.A.: (1990) Sandia National Laboratories Report, SAND87-8248.
- Lindemann, F. (1922) Trans. Faraday Soc., v.17, p.598.
- Miller, J.A., and Bowman, C.T. (1989) Mechanism and modeling of nitrogen chemistry in combustion. Prog. Energy Combust. Sci., 15, p.287-338.
- Ranzi, E., Sogardo, A., Gaffuri, P., Pennati, G., and Faravelli, T. (1994) A wide range modelling study of methane oxidation. Combust. Sci. and Technol., 96, 279-325.
- Ritter, E.R., and Bozzelli, J.W. (1991) THERM, ver. 4.21, New Jersey Institute of Technology.
- Stewart, P.H., Larson, C.W., and Golden, D. (1989) Combust. Flame, v.75, p.25.
- Tan, Y., Dagaut, P., Cathonnet, M., and Boettner, J.C. (1994) Acetylene oxidation in a JSR from 1 to 10 atm and comprehensive modelling. Combust. Sci. and Tech., 102, 21-55.
- Warnatz, J. (1984) Rate coefficients in the C/H/O system Combustion Chemistry (ed. W.C. Gardiner, Jr.) Springer-Verlag, NY.
