The development and experimental validation of a reduced ternary kinetic mechanism for the auto-ignition at HCCI conditions, proposing a global reaction path for ternary gasoline surrogates
Machrafi, Hatim; Cavadias, Simeon; Amouroux, Jacques
2009 • In Fuel Processing Technology, 90 (2), p. 247-263
[en] To acquire a high amount of information of the behaviour of the Homogeneous Charge Compression Ignition (HCCI) auto-ignition process, a reduced surrogate mechanism has been composed out of reduced n-heptane, iso-octane and toluene mechanisms, containing 62 reactions and 49 species. This mechanism has been validated numerically in a OD HCCI engine code against more detailed mechanisms (inlet temperature varying from 290 to 500 K, the equivalence ratio from 0.2 to 0.7 and the compression ratio from 8 to 18) and experimentally against experimental shock tube and rapid compression machine data from the literature at pressures between 9 and 55 bar and temperatures between 700 and 1400 K for several fuels: the pure compounds n-heptane, iso-octane and toluene as well as binary and ternary mixtures of these compounds. For this validation, stoichiometric mixtures and mixtures with an equivalence ratio of 0.5 are used. The experimental validation is extended by comparing the surrogate mechanism to experimental data from an HCCI engine. A global reaction pathway is proposed for the auto-ignition of a surrogate gasoline, using the surrogate mechanism, in order to show the interactions that the three compounds can have with one another during the auto-ignition of a ternary mixture. (C) 2008 Elsevier B.V. All rights reserved.
The development and experimental validation of a reduced ternary kinetic mechanism for the auto-ignition at HCCI conditions, proposing a global reaction path for ternary gasoline surrogates
Johansson B., Einewall P., and Christensen M. Homogeneous Charge Compression Ignition (HCCI) Using Iso-Octane, Ethanol and Natural Gas - A Comparison with Spark Ignition Operation (1997), SAE 972874
Curran H.J., Gaffuri P., Pitz W.J., and Westbrook C.K. A comprehensive modeling study of iso-octane oxidation. Combust. Flame 129 (2002) 253-280
Tanaka S., Ayala F., and Keck J.C. A reduced chemical kinetic model for HCCI combustion of primary reference fuels in a rapid compression machine. Combust. Flame 133 (2003) 467-481
Tanaka S., Ayala F., Keck J.C., and Heywood J.B. Two-stage ignition in HCCI combustion and HCCI control by fuels and additives. Combust. Flame vol. 132 (2003) 219-239
Griffiths J.F., MacNamara J.P., Sheppard C.G.W., Turton D.A., and Whitaker B.J. The relationship of knock during controlled autoignition to temperature inhomogeneities and fuel reactivity. Fuel 81 (2002) 2219-2225
Aichlmayr H.T., Kittelson D.B., and Zachariah M.R. Miniature free-piston homogeneous charge compression ignition engine-compressor concept - part II: modeling HCCI combustion in small scales with detailed homogeneous gas phase chemical kinetics. Chem. Eng. Sc. 57 (2002) 4173-4186
Kalghatgi G., Risberg P., and Angstrom H.-E. A Method of Defining Ignition Quality of Fuels in HCCI Engines (2003), SAE 2003-01-1816
Andrae J., Johansson D., Björnbom P., Risberg P., and Kalghatgi G. Co-oxidation in the auto-ignition of primary reference fuels and n-heptane/toluene blends. Combust. Flame 140 (2005) 267-286
Sjöberg M., and Dec J.E. Comparing late-cycle autoignition stability for single- and two-stage ignition fuels in HCCI engines. Proc. Combust. Inst. 31 (2007) 2895-2902
Glassman I. Combustion (1996), Academic Press, San Diego
Dagaut P., Pengloan G., and Ristori A. Oxidation, ignition and combustion of toluene: experimental and detailed chemical kinetic modeling. Phys. Chem. Chem. Phys. 4 (2002) 1846-1854
Faravelli T. Kinetic modeling of new formulated gasoline. Conference of Internal Combustion Engines, Capri (1997)
Emdee J., Brezinsky K., and Glassman I. A kinetic model for the oxidation of toluene near 1200 K. J. Phys. Chem. 96 (1992) 2151-2161
Lindstedt R., and Maurice L. Detailed kinetic modelling of toluene combustion. Combust. Sci. Technol. 120 (1996) 119-167
Ogink R., and Golovitchev V. Generalised skeletal reaction mechanism for aliphatic hydrocarbons (from methane to iso-octane) for CFD engine modelling. First Biennial Meeting of The Scandinavian-Nordic Section of the Combustion Institute, Göteborg (2001) 151
Djurisic Z.M., Joshi A.V., and Wang H. Detailed kinetic modeling of benzene and toluene combustion. Second Joint Meeting of the U.S. Sections of the Combustion Institute, Oakland (2001)
Westbrook C., Warnatz J., and Pitz W. A detailed chemical kinetic reaction mechanism for the oxidation of iso-octane and n-heptane over an extended temperature range and its application to analysis of engine knock. Proc. Combust. Inst. 22 (1988) 893-901
Côme G.M., Warth V., Glaude P.A., Fournet R., Batin-Leclerc F., and Scacchi G. Computer-aided design of gas-phase oxidation mechanisms - application to the modelling of n-heptane and iso-octane oxidation. Proc. Combust. Inst. 26 (1996) 755-762
Glaude P.A., Warth V., Fournet R., Batin-Leclerc F., Scacchi G., and Côme G.M. Modeling of the oxidation of n-octane and n-decane using an automatic generation of mechanisms. Int. J. Chem. Kinet. 30 (1998) 949-959
Gueret C., Cathonnet M., Boettner J.-C., and Gaillard F. Experimental study and modeling of kerosene oxidation in a jet-stirred flow reactor. Proc. Combust. Inst. 23 (1990) 211-216
Azuelta M.U., Glarborg P., and Dam-Johansen K. Experimental and kinetic modeling shidy of the oxidation of benzene. Int. J. Chem. Kinet. 32 (2000) 498-522
Zhao Z., Chaos M., Kazakov A., Gokulakrishnan P., Angioletti M., and Dryer F.L. A PRF + toluene surrogate fuel model for simulating gasoline kinetics, Paper E26. 5th US Combustion Meeting, San Diego, CA (March 25-28 2007)
Andrae J., Björnbom P., Cracknell R.F., and Kalghatgi G.T. Autoignition of toluene reference fuels at high pressures modeled with detailed chemical kinetics. Combust. Flame 149 (2007) 2-24
Fikri M., Herzler J., Starke R., Schulz C., Roth P., and Kalghatgi G.T. Autoignition of gasoline surrogates mixtures at intermediate temperatures and high pressures. Combust. Flame 152 (2008) 276-281
Curran H.J., Gaffuri P., Pitz W.J., and Westbrook C.K. A comprehensive modeling study of n-heptane oxidation. Combust. Flame 114 (1998) 149-177
Cox R.A., and Cole J.A. Chemical aspects of the autoignition of hydrocarbon-air mixtures. Combust. Flame 60 (1985) 109-123
Benson S.W. The kinetics and thermochemistry of chemical oxidation with application to combustion and flames. Prog. Ener. Combust. Sc. 7 (1981) 125-134
Blin-Simiand N., Jorand F., Keller K., Fiderer M., and Sahetchian K. Ketohydroperoxides and ignition delay in internal combustion engines. Combust. Flame 112 (1998) 278-282
Ranzi E., Gaffuri P., Faravelli T., and Dagaut P. A wide-range modeling study of n-heptane oxidation. Combust. Flame 103 (1995) 91-106
Griffiths J.F., Hughes K.J., and Porter R. The role and rate of hydrogen peroxide decomposition during hydrocarbon two-stage autoignition. Proc. Combust. Inst. 30 (2005) 1083-1091
Dagaut P., Reuillon M., and Cathonnet M. High pressure oxidation of liquid fuels from low to high temperature. I: n-Heptane and iso-octane. Combust. Sci. Technol. 95 (1994) 233-260
Maass U., and Pope S.B. Simplifying chemical kinetics: intrinsic low-dimensional manifolds in composition space. Combust. Flame 88 (1992) 239-264
Warnatz J., Maas U., and Dibble R.W. Combustion Physical and Chemical Fundamentals, Modeling and Simulation, Experiments, Pollutant Formation (2000), Springer-Verlag, New York
Lu T., Ju Y., and Law C.K. Complex CSP for chemistry reduction and analysis. Combust. Flame 126 (2001) 1445-1455
Banerjee I., and Ierapetritou M.G. Development of an adaptive chemistry model considering micromixing effects. Chem. Eng. Sci. 58 (2003) 4537-4555
Dixon-Lewis G. In: William J., and Gardner C. (Eds). Computer Modeling of Combustion Reactions in Flowing Systems with Transport: Combustion Chemistry (1984), Springer-Verlag, New York
Lovas T., Nilsson D., and Mauss F. Automatic reduction procedure for chemical mechanisms applied to premixed methane-air flames. Proc. Combust. Inst. 28 (2000) 1809-1815
Kee R.J., Coltrin M.E., and Glarborg P. Chemically Reacting Flow: Theory and Practice (2003), John Wiley and Sons, Hoboken
Fieweger K., Blumenthal R., and Adomeit G. Self-ignition of S.I. engine model fuels: a shock tube investigation at high pressure. Combust. Flame 109 (1997) 599-619
Curran H.J., Pitz W.J., Westbrook C.K., Callahan C.V., and Dryer F.L. Oxidation of automotive primary reference fuels at elevated pressures. 27th International Conference on Combustion Boulder (August 2-7 1998)
Griffiths J.F., Halford-Maw P.A., and Rose D.J. Fundamental features of hydrocarbon autoignition in a rapid compression machine. Combust. Flame 95 (1993) 291-306
Bounaceur R., Da Costa I., Fournet R., Billaud F., and Battin-Leclerc F. Experimental and modeling study of the oxidation of toluene. Int. J. Chem. Kinet. 37 1 (2005) 25-49
Herzler J., Fikri M., Hitzbleck K., Starke R., Schulz C., Roth P., and Kalghatgi G.T. Shock-tube study of the autoignition of n-heptane/toluene/air mixtures at intermediate temperatures and high pressures. Combust. Flame 149 (2007) 25-31
Gauthier B.M., Davidson D.F., and Hanson R.K. Shock tube determination of ignition delay times in full-blend and surrogate fuel mixtures. Combust. Flame 139 (2004) 300-311
Machrafi H., and Cavadias S. An energetic, kinetic and numerical analysis of the influence of the inlet temperature, equivalence ratio and compression ratio on the HCCI auto-ignition process of primary reference fuels in an engine. Fuel Process. Technol. (2008) 10.1016/j.fuproc.2008.05.019