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Development of Gasoline Combustion Reaction Model
ISSN: 0148-7191, e-ISSN: 2688-3627
Published April 08, 2013 by SAE International in United States
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Gasoline includes various kinds of chemical species. Thus, the reaction model of gasoline components that includes the low-temperature oxidation and ignition reaction is necessary to investigate the method to control the combustion process of the gasoline engine. In this study, a gasoline combustion reaction model including n-paraffin, iso-paraffin, olefin, naphthene, alcohol, ether, and aromatic compound was developed.
KUCRS (Knowledge-basing Utilities for Complex Reaction Systems)  was modified to produce paraffin, olefin, naphthene, alcohol automatically. Also, the toluene reactions of gasoline surrogate model developed by Sakai et al.  including toluene, PRF (Primary Reference Fuel), ethanol, and ETBE (Ethyl-tert-butyl-ether) were modified. The universal rule of the reaction mechanisms and rate constants were clarified by using quantum chemical calculation. Then, the heptane, iso-octane, 2,4,4-trimethyl-1-pentene (iso-octene), methylcyclohexane reaction model produced by KUCRS and the toluene, ethanol, and ETBE model were merged to produce gasoline surrogate master model. Chemical species and elementary reactions of the gasoline surrogate master model were reduced by using the Directed Relation Graph (DRG) method to produce 803 chemical species and 3222 reactions.
To validate this reduced gasoline surrogate model, reaction calculation in the combustion chamber of a rapid compression machine (RCM) was performed. PRF, toluene/heptane mixture, and oxygenate (ethanol, ETBE) /heptane mixture were used for fuels. The comparison of experimental and calculation results of hot ignition period for RCM combustion of this study lay on a straight line. Thus, this gasoline surrogate model improved the combustion reaction under RCM combustion condition in which low-temperature oxidation process occurred.
- Kohtaro Hashimoto - Honda R&D Co., Ltd.
- Mitsuo Koshi - The University of Tokyo
- Akira Miyoshi - The University of Tokyo
- Yoshinori Murakami - Hachinohe National College of Technology
- Tatsuo Oguchi - Toyohashi University of Technology
- Yasuyuki Sakai - University of Fukui
- Hiromitsu Ando - University of Fukui
- Kentaro Tsuchiya - AIST
CitationHashimoto, K., Koshi, M., Miyoshi, A., Murakami, Y. et al., "Development of Gasoline Combustion Reaction Model," SAE Technical Paper 2013-01-0887, 2013, https://doi.org/10.4271/2013-01-0887.
- Miyoshi, A., “Development of an Auto-generation System for Detailed Kinetic Model of Combustion”, Transactions of Society of Automotive Engineers of Japan 36, (5) p.35-40,2005 #20054742; Miyoshi, A., KUCRS software library, see: http://www.frad.t.u-tokyo.ac.jp/∼miyoshi/KUCRS/
- Sakai, Y., Miyoshi, A., Koshi, M., and Pitz, W. J., “A kinetic modeling study on the oxidation of primary reference fuel-toluene mixtures including cross reactions between aromatics and aliphatics” Proc. Combust. Inst., 32, p. 411-418, 2009, doi: 10.1016/j.proci.2008.06.154.
- Pitz, W., Cernansky, N., Dryer, F., Egolfopoulos, F. et al., “Development of an Experimental Database and Chemical Kinetic Models for Surrogate Gasoline Fuels,” SAE Technical Paper 2007-01-0175, 2007, doi:10.4271/2007-01-0175.
- Andrae, J.C.G., Björnbom, P., Cracknell, R.F., Kalghatgi, G.T., “Autoignition of toluene reference fuels at high pressures modeled with detailed chemical kinetics” Combustion and Flame 149, 2-24, 2007, doi: 10.1016/j.combustflame.2006.12.014.
- Battin-Leclerc, F., “Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates”, Prog. Ener. Combust. Sci., 34, 440-498, 2008, doi: 10.1016/j.pecs.2007.10.002.
- Mehl, M., Pitz, W. J., Westbrook, C. K., Curran, H. J., “Kinetic modeling of gasoline surrogate components” Proc. Combust. Inst., 33, 193-200, 2011, doi: 10.1016/j.proci.2010.05.027.
- Andrae, J.C.G., Head, R.A., “HCCI experiments with gasoline surrogate fuels modeled by a semidetailed chemical kinetic model” Combustion and Flame 156, 842-851, 2009, doi: 10.1016/j.combustflame.2008.10.002.
- Mehl, M., Chen, J. Y., Pitz, W. J., Sarathy, S. M., Westbrook, C. K., “An Approach for Formulating Surrogates for Gasoline with Application toward a Reduced Surrogate Mechanism for CFD Engine Modeling” Energy Fuels, 25, 5215-5223, 2011, DOI: 10.1021/ef201099y.
- Puduppakkam, K., Naik, C., Wang, C., and Meeks, E., “Validation Studies of a Detailed Kinetics Mechanism for Diesel and Gasoline Surrogate Fuels,” SAE Technical Paper 2010-01-0545, 2010, doi:10.4271/2010-01-0545.
- Lu, T., Law, C. K., “A directed relation graph method for mechanism reduction” Proc. Combust. Inst., 30, 1333-1341, 2005, doi: 10.1016/j.proci.2004.08.145.
- Frisch, M. J. et al. Gaussian 03, Revision E.01; Gaussian: Wallingford, CT, 2004.
- Montgomery, J. A.Jr., Frisch, M. J., Ochterski, J. W., Petersson, G. A., “A Complete Basis Set Model Chemistry. VI. Use of Density Functional Geometries and Frequencies”, J. Chem. Phys., 110, 2822-2827, 1999, doi: 10.1063/1.477924.
- Montgomery, J. A.Jr., Frisch, M. J., Ochterski, J. W., Petersson, G. A., “A Complete Basis Set Model Chemistry. VII. Use of the Minimum Population Localization Method”, J. Chem. Phys., 112, 6532-6542, 2000, doi: 10.1063/1.481224.
- Miyoshi, A., “The First Principles of Combustion Chemistry”, Journal of the Combustion Society of Japan, 51, 175-181, 2009.
- Oguchi, T., “A Guide to Chemical Kinetic Model Construction from Quantum Chemistry Calculation for Combustion Modeling: Present and Future Work on the Theoretical Method”, Journal of the Combustion Society of Japan, 51, 182-191, 2009.
- Murakami, Y., “Progress in Elementary Reaction Kinetics of Combustion by Quantum Chemical Methods”, Journal of the Combustion Society of Japan, 51, 192-199, 2009.
- Ritter, E.R. and Bozzelli, J.W., Int. J. Chem. Kinet. 23, 767-778, 1991, DOI: 10.1002/kin.550230903.
- Benson, S.W., Thermochemical Kinetics (2nd ed), John Wiley and Sons, New York, USA, 1976.
- Poling, B.E., Prausnitz, J.M., and O'connell, J.P., The Properties of Gases and Liquids (5th ed), McGraw-Hill, Boston, USA, 2001.
- Hughes, K.J., Turányi, T., Clague, A.R., and Piling, M.J., Int. J. Chem. Kinet. 33: 513-538, 2001, DOI: 10.1002/kin.1048.
- Curran, H.J., Gaffuri, P., Pitz, W.J., and Westbrook, C.K., Combust. Flame 129: 253-280, 2002, doi:10.1016/S0010-2180(01)00373-X.
- Metcalfe, W. K., Pitz, W. J., Curran, H. J., Simmie, J. M., Westbrook, C. K., “The Development of a Detailed Chemical Kinetic Mechanism for Diisobutylene and Comparison to Shock Tube Ignition Times,” Proc. Combust. Inst., 31, 377-384, 2007, doi: 10.1016/j.proci.2006.07.207.
- Mehl, M., Vanhove, G., Pitz, W. J., Ranzi, E., “Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study”, Combustion and Flame, 155, 756-772, 2008, doi: 10.1016/j.combustflame.2008.07.004.
- Miyoshi, A., “Computational Studies on the Reactions of 3-Butenyl and 3-Butenylperoxy Radicals”, Int. J. Chem. Kinet., 44, 59-74, 2012, doi: 10.1002/kin.20478.
- Oguchi, T., Koshi, M., Proceeding of the 47th symposium (Japanese) on combustion, 206-207, 2009.
- Ito, D., Oguchi, T., Proceeding of the 49th symposium (Japanese) on combustion, 50-51, 2011.
- Miyoshi, A., “Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO2), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O2QOOH) Radicals”, J. Phys. Chem. A., 115, 3301-3325, 2011, DOI: 10.1021/jp112152n.
- Miyoshi, A., “Molecular Size Dependent Falloff Rate Constants for the Recombination Reactions of Alkyl Radicals with O2 and Implications for Simplified Kinetics of Alkylperoxy Radicals”, Int. J. Chem. Kinet., 44, p.59-74, 2012, DOI: 10.1002/kin.20623.
- Miyoshi, A., “KUCRS - Detailed Kinetic Mechanism Generator for Versatile Fuel Components and Mixtures”, Proc. 8th International Conference on Modeling and Diagnostics for Advanced Engine Systems (COMODIA 2012), paper #OS3-1, 2012
- Murakami, Y., Oguchi, T., Hashimoto, K., Nosaka, Y., “Theoretical Study of the Benzyl + O2 Reaction: Kinetics, Mechanism, and Product Branching Ratios”, J. Phys. Chem. A., 111, p. 13200-13208, 2007, DOI: 10.1021/jp075369q.
- Murakami, Y., Oguchi, T., Hashimoto, K., “Quantum Chemical Study on the Mechanism for the Low-temperature Oxidation of Alkylbenzene - Roles of Interactions between the Aromatic Ring and the Alkyl Side Chain-” Journal of the Combustion Society of Japan, 53, 165-171, 2011.
- Shen H. -P.S., Vanderove, J., Oehlschlaeger, M. A., “A shock tube study of the autoignition of toluene/air mixtures at high pressures,” Proc. Combust. Inst. 32, 165-172, 2009, doi: 10.1016/j.proci.2008.05.004.
- Hashimoto, K., Proceeding of the 44th symposium (Japanese) on combustion, 86-87, 2006.
- Hashimoto, K., “Effect of Ethanol on the HCCI Combustion,” SAE Technical Paper 2007-01-2038, 2007, doi:10.4271/2007-01-2038.
- Hashimoto, K., “Inhibition Effect of Ethanol on Homogeneous Charge Compression Ignition of Heptane,” SAE Technical Paper 2008-01-2504, 2008, doi:10.4271/2008-01-2504.