A molecular modelling investigation of selected gasoline molecules to relate oxidation pathways to their autoignition behaviour

SAE Technical Papers

Volumn , Issue , 2007, Pages

  Viljoen, Carl L ^a   Yates, Andy D B ^a   Coetzer, Roelof L J ^b  

^a UNIVERSITY OF CAPE TOWN   (South Africa)

^b SASOL TECHNOLOGY PTY LTD   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; FREE RADICALS; FUELS;

AUTO-IGNITION; FUEL COMPONENTS; GRADED INDEX; HYDROGEN ABSTRACTION; OXIDATION PATHWAY; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY;

EID: 85072441650     PISSN: 01487191     EISSN: 26883627     Source Type: Journal    
DOI: 10.4271/2007-01-0005     Document Type: Conference Paper

References (24)

1. Viljoen, C. L., Yates, A. D. B., Swarts, A., "An Investigation Of The Ignition Delay Character Of Different Fuel Components And An Assessment Of Various Autoignition Modelling Approaches" SAE 2005-01-2084.
2. Vanhove, G., Ribaucour, M., and Minetti, R., "On the influence of the position of the double bond on the low-temperature chemistry of hexenes" Proceedings of the Combustion Institute, 30 (2005), pp 1065-1072.
3. Roubaud, A., Minetti, R., and Sochet, L.R., "Oxidation and Combustion of Low Alkylbenzenes at High Pressure: Comparative Reactivity and Auto-Ignition" Combustion and Flame, 121: 535-541 (2000).
4. Tanaka, S., Ayala, Keck, F.J.C., Heywood, J.B., "Two-stage ignition in HCCI combustion and HCCI control by fuels and additives." Combustion and Flame, 132 (2003) 219-239. (Pubitemid 36164894)
5. Warnatz, J., "Hydrocarbon oxidation high-temperature chemistry" Pure Appl. Chem., Vol. 72, No. 11, p. 2101, (2000).
6. Halstead, M. P., Kirsch, L. J., and Quinn, C. P., "The Autoignition of Hydrocarbon Fuels at High Temperatures and Pressures -Fitting of a Mathematical Model" Combustion and Flame 30, 45-60 (1977). (Pubitemid 8554463)
7. Kirsch, L. J., and Quinn, C. P., "A fundamentally based model of knock in the gasoline engine." Sixteenth Symposium (Int.) on Combustion, The Combustion Institute, p. 233-244, (1976). (Pubitemid 8544328)
8. Cox, R.A., and Cole, J.A., "Chemical aspects of the autoignition of hydrocarbon-air mixtures." Comb and Flame, 60, p. 109-123, (1985). (Pubitemid 15547312)
9. Schreiber, M., Sadat Sakak, A., Lingens, A., Griffiths, J.F., "A reduced thermokinetic model for the autoignition of fuels with variable octane ratings." In: 25th Symposium (International) on Combustion. The Combustion Institute, Pittsburgh, USA, pp. 933-940, (1994).
10. Westbrook, C.K., Warnatz, J., and Pitz, W.J., "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." Twenty-second Symposium (Int.) on Combustion, The Combustion Institute, p. 893-901, (1988).
11. Roberts, C.E., Matthews, R.D., and Leppard, W.R, "Development of a Semi-Detailed Kinetics Mechanism for the Autoignition of Iso-Octane" SAE Paper 962107, 1996.
12. Kee, R. J., Rupley, F. M., Miller, J. A., "CHEMKIN-II: A Fortran Chemical Kinetics Package for the Analysis of Gas Phase Chemical Kinetics"; Sandia Report no. SAND 89-8009B; Sandia National Laboratories, (1989).
13. Simmie, J.M., "Detailed chemical kinetic models for the combustion of hydrocarbon fuels" Progress in Energy and Combustion Science (2003), 29 (6), 599-634.
14. Stewart, W.E., "Predict octanes for gasoline blends." Petroleum Refiner, 38 (12), p. 135-139, (1959)
15. Healy, W. C., Jr., Maassen, C. W., and Peterson, R. T., "A New Approach to Blending Octanes," presented at the 24th Midyear meeting of API Division of Refining, New York, May 27, 1959.
16. Twu, C.H., and Coon, J.E., "Predict octane numbers using a generalized interaction method." Hydrocarbon Processing, February 1996, p. 51-56, (1996) (Pubitemid 126631529)
17. Twu, C.H., and Coon, J.E., "Estimate octane numbers using an enhanced method." Hydrocarbon Processing, March 1997, p. 65-68, (1997) (Pubitemid 127551548)
18. Yates, A. D. B., Swarts, A., Viljoen, C.L., "Correlating Auto-Ignition Delays And Knock-Limited Spark-Advance Data For Different Types Of Fuel" SAE 2005-01-2083.
19. Project 45 API Data, American Petroleum Industry publication, 1959.
20. Warth, V., Stef, N., Glaude, P. A., Battin-Leclerc, F., Scacchi, G., and Come, G. M., "Computer-Aided Derivation of Gas-Phase Oxidation Mechanisms: Application to the Modelling of the Oxidation of normal-butane" Combustion and Flame, 114: 81-102.(1998). (Pubitemid 28211276)
21. Leach, A.R., "Molecular Modelling, Principles and Applications" Addison Wesley Longman, Singapore, (1998), 25-127
22. 3 version 2.2, Accelrys Inc, compiled in 2002.
23. Benson, S.W., "Thermochemical Kinetics" 2nd Ed.; John Wiley; New York, 1976.
24. Curran, H.J., Pitz, W.J., Westbrook, C.K., Callahan, C.V., Dryer, F.L., "Oxidation of Automotive Primary Reference Fuels at Elevated Pressure" Twenty-Seventh Symposium (International) on Combustion / The Combustion Institute, pp. 379-387, 1998.