Abstract：The sub-mechanism of toluene oxidation was identified using path and sensitivity analyses. A chemical kinetics mechanism for a four-component gasoline surrogate fuel made of iso-octane/n-heptane/ethanol/toluene includes 75 species and 305 elementary reactions. The validated results show that the mechanism gives good agreement with experimental data for the pure fuel ignition delay time, laminar flame speed, and chemical structure predictions. The model also predicts the ignition delay time of multi-component gasoline surrogate fuels in the specified pressure and temperature range and reproduces the auto-ignition characteristics of different research octane number (RON) gasoline fuels. Since this chemical kinetics model has few species and few reactions, the mechanism can be used in multidimensional, computational fluid dynamics (CFD) simulations of the gasoline combustion.
[1] Pera C, Knop V. Methodology to define gasoline surrogates dedicated to auto-ignition in engines [J]. Fuel, 2012, 96: 59-69.
[2] Ranzi E, Faravelli T, Gaffuri P, et al. A wide-range modeling study of iso-octane oxidation [J]. Combustion and Flame, 1997, 108(1/2): 24-42.
[3] Curran H J, Gaffuri P, Pitz W J, et al. A comprehensive modeling study of iso-octane oxidation [J]. Combustion and Flame, 2002, 129(3): 253-280.
[4] Jia M, Xie M. A chemical kinetics model of iso-octane oxidation for HCCI engines [J]. Fuel, 2006, 85(17/18): 2593-2604.
[5] Curran H J, Pitz W J, Westbrook C K, et al. Oxidation of automotive primary reference fuels at elevated pressures [J]. Symposium (International) on Combustion, 1998, 27(1): 379-387.
[6] Tanaka S, Ayala F, Keck J C. A reduced chemical kinetic model for HCCI combustion of primary reference fuels in a rapid compression machine [J]. Combustion and Flame, 2003, 133(4): 467-481.
[7] Ra Y, Reitz R D. A reduced chemical kinetic model for IC engine combustion simulations with primary reference fuels [J]. Combustion and Flame, 2008, 155(4): 713-738.
[8] Tsurushima T. A new skeletal PRF kinetic model for HCCI combustion [J]. Proceedings of the Combustion Institute, 2009, 32(2): 2835-2841.
[9] 张庆峰, 郑朝蕾, 何祖威, 等. 适用于HCCI发动机的基础燃料化学动力学模型Ⅱ:构造骨架机理 [J]. 内燃机学报, 2011, 29(2): 133-138.ZHANG Qingfeng, ZHENG Zhaolei, HE Zuwei, et al. A chemical kinetic model of PRF oxidation for HCCI Engine II: Structure of a skeletal model [J]. Transactions of CSICE, 2011, 29(2): 133-138. (in Chinese)
[10] Pitz W J, Cernansky N P, Dryer F L, et al. Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels [R]. SAE Technical Paper 2007-01-0201. 2007.
[11] Andrae J C G, Brinck T, Kalghatgi G T. HCCI experiments with toluene reference fuels modeled by a semidetailed chemical kinetic model [J]. Combustion and Flame, 2008, 155(4): 696-712.
[12] Sakai Y, Miyoshi A, Koshi M, et al. A kinetic modeling study on the oxidation of primary reference fuel-toluene mixtures including cross reactions between aromatics and aliphatics [J]. Proceedings of the Combustion Institute, 2009, 32(1): 411-418.
[13] Lee K, Kim Y, Min K. Development of a reduced chemical kinetic mechanism for a gasoline surrogate for gasoline HCCI combustion [J]. Combustion Theory and Modelling, 2010, 15(1): 107-124.
[14] 张庆峰, 郑朝蕾, 何祖威, 等. 适用于HCCI燃烧研究的甲苯参比燃料化学动力学简化模型[J]. 物理化学学报, 2011, 27(3): 530-538. (in English) ZHANG Qingfeng, ZHENG Zhaolei, HE Zuwei, et al. Reduced chemical kinetic model of toluene reference fuels for HCCI combustion [J]. Acta Phys-Chim Sin, 2011, 27(3): 530-538.
[15] Andrae J C G. Development of a detailed kinetic model for gasoline surrogate fuels [J]. Fuel, 2008, 87(10/11): 2013-2022.
[16] Andrae J C G, Head R A. HCCI experiments with gasoline surrogate fuels modeled by a semidetailed chemical kinetic model [J]. Combustion and Flame, 2009, 156(4): 842-851.
[17] Gauthier B M, Davidson D F, Hanson R K. Shock tube determination of ignition delay times in full-blend and surrogate fuel mixtures [J]. Combustion and Flame, 2004, 139(4): 300-311.
[18] Fikri M, Herzler J, Starke R, et al. Autoignition of gasoline surrogates mixtures at intermediate temperatures and high pressures [J]. Combustion and Flame, 2008, 152(1/2): 276-281.
[19] Cancino L R, Fikri M, Oliveira A A M, et al. Autoignition of gasoline surrogate mixtures at intermediate temperatures and high pressures: Experimental and numerical approaches [J]. Proceedings of the Combustion Institute, 2009, 32(1): 501-508.
[20] 郑东, 钟北京. 异辛烷/正庚烷/乙醇三组分燃料着火的化学动力学模型 [J]. 物理化学学报, 2012, 28(9): 2029-2036.ZHENG Dong, ZHONG Beijing. Chemical kinetic model for ignition of three-component comprising iso-octane/n-heptane/ethanol fuel [J]. Acta Phys-Chim Sin, 2012, 28(9): 2029-2036. (in Chinese)
[21] Marinov N M. A detailed chemical kinetic model for high temperature ethanol oxidation [J]. International Journal of Chemical Kinetics, 1999, 31(3): 183-220.
[22] Zhong B J, Zheng D. Chemical kinetic mechanism of a three-component fuel composed of iso-octane/n-heptane/ethanol [J]. Combustion Science and Technology, 2012, 185(4): 627-644.
[23] Kee R J, Rupley F M, Miller J A, et al. CHEMKIN Release 4.1 [M]. San Diego, CA: Reaction Design, 2006.
[24] Fieweger K, Blumenthal R, Adomeit G. Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure [J]. Combustion and Flame, 1997, 109(4): 599-619.
[25] Dunphy M P, Simmie J M. High-temperature oxidation of ethanol. Part 1: Ignition delays in shock waves [J]. Journal of the Chemical Society, Faraday Transactions, 1991, 87(11): 1691-1696.
[26] Davidson D F, Gauthier B M, Hanson R K. Shock tube ignition measurements of iso-octane/air and toluene/air at high pressures [J]. Proceedings of the Combustion Institute, 2005, 30(1): 1175-1182.
[27] Van Lipzig J P J, Nilsson E J K, De Goey L P H, et al. Laminar burning velocities of n-heptane, iso-octane, ethanol and their binary and tertiary mixtures [J]. Fuel, 2011, 90(8): 2773-2781.
[28] Davis S G, Wang H, Breinsky K, et al. Laminar flame speeds and oxidation kinetics of benene-air and toluene-air flames [J]. Symposium (International) on Combustion, 1996, 26(1): 1025-1033.
[29] Li Y Y, Cai J H, Zhang L D, et al. Investigation on chemical structures of premixed toluene flames at low pressure [J]. Proceedings of the Combustion Institute, 2011, 33(1): 593-600.
2015, Vol. 55 
