Detailed Chemical Kinetic Reaction Mechanisms for Primary Reference Fuels for Diesel Cetane Number and Spark-Ignition Octane Number

Westbrook, C K; Pitz, W J; Mehl, M; Curran, H J

doi:10.1016/j.proci.2010.05.087

Detailed Chemical Kinetic Reaction Mechanisms for Primary Reference Fuels for Diesel Cetane Number and Spark-Ignition Octane Number

Conference · Tue Mar 02 23:00:00 EST 2010

DOI:https://doi.org/10.1016/j.proci.2010.05.087· OSTI ID:992763

Westbrook, C K; Pitz, W J; Mehl, M; Curran, H J

For the first time, a detailed chemical kinetic reaction mechanism is developed for primary reference fuel mixtures of n-hexadecane and 2,2,4,4,6,8,8-heptamethyl nonane for diesel cetane ratings. The mechanisms are constructed using existing rules for reaction pathways and rate expressions developed previously for the primary reference fuels for gasoline octane ratings, n-heptane and iso-octane. These reaction mechanisms are validated by comparisons between computed and experimental results for shock tube ignition and for oxidation under jet-stirred reactor conditions. The combined kinetic reaction mechanism contains the submechanisms for the primary reference fuels for diesel cetane ratings and submechanisms for the primary reference fuels for gasoline octane ratings, all in one integrated large kinetic reaction mechanism. Representative applications of this mechanism to two test problems are presented, one describing fuel/air autoignition variations with changes in fuel cetane numbers, and the other describing fuel combustion in a jet-stirred reactor environment with the fuel varying from pure 2,2,4,4,6,8,8-heptamethyl nonane (Cetane number of 15) to pure n-hexadecane (Cetane number of 100). The final reaction mechanism for the primary reference fuels for diesel fuel and gasoline is available on the web.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-48

OSTI ID:: 992763

Report Number(s):: LLNL-PROC-425056

Country of Publication:: United States

Language:: English

References (30)

Detailed chemical kinetic reaction mechanisms for autoignition of isomers of heptane under rapid compression Westbrook, C. K.; Pitz, W. J.; Boercker, J. E. Proceedings of the Combustion Institute, Vol. 29, Issue 1 https://doi.org/10.1016/S1540-7489(02)80161-4	journal	January 2002
The oxidation of n-Hexadecane: experimental and detailed kinetic modeling Ristori, Alain; Dagaut, Philippe; Cathonnet, Michel Combustion and Flame, Vol. 125, Issue 3 https://doi.org/10.1016/S0010-2180(01)00232-2	journal	May 2001
The effects of pressure, temperature, and concentration on the reactivity of alkanes: Experiments and modeling in a rapid compression machine Westbrook, C. K.; Curran, H. J.; Pitz, W. J. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80425-6	journal	January 1998
Autoignition of heptanes; experiments and modeling Smith, John M.; Simmie, John M.; Curran, Henry J. International Journal of Chemical Kinetics, Vol. 37, Issue 12 https://doi.org/10.1002/kin.20120	journal	January 2005
Chemical kinetics of hydrocarbon ignition in practical combustion systems Westbrook, Charles K. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80554-8	journal	January 2000
Lumped Kinetic Modeling of the Oxidation of Isocetane (2,2,4,4,6,8,8-Heptamethylnonane) in a Jet-Stirred Reactor (JSR) Ranzi, E.; Frassoldati, A.; Faravelli, T. Energy & Fuels, Vol. 23, Issue 10 https://doi.org/10.1021/ef900815j	journal	October 2009
Rapeseed oil methyl ester oxidation over extended ranges of pressure, temperature, and equivalence ratio: Experimental and modeling kinetic study Dagaut, Philippe; Gaı¨l, Sandro; Sahasrabudhe, Mayuresh Proceedings of the Combustion Institute, Vol. 31, Issue 2 https://doi.org/10.1016/j.proci.2006.07.142	journal	January 2007
Shock-tube investigation of self-ignition of n-heptane-air mixtures under engine relevant conditions Ciezki, H. K.; Adomeit, G. Combustion and Flame, Vol. 93, Issue 4 https://doi.org/10.1016/0010-2180(93)90142-P	journal	June 1993
Ignition of isomers of pentane: An experimental and kinetic modeling study Ribaucour, M.; Minetti, R.; Sochet, L. R. Proceedings of the Combustion Institute, Vol. 28, Issue 2 https://doi.org/10.1016/S0082-0784(00)80566-4	journal	January 2000
A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane Westbrook, Charles K.; Pitz, William J.; Herbinet, Olivier Combustion and Flame, Vol. 156, Issue 1 https://doi.org/10.1016/j.combustflame.2008.07.014	journal	January 2009
Uncovering the Fundamental Chemistry of Alkyl + O ₂ Reactions via Measurements of Product Formation Taatjes, Craig A. The Journal of Physical Chemistry A, Vol. 110, Issue 13 https://doi.org/10.1021/jp056997f	journal	April 2006
A Comprehensive Modeling Study of n-Heptane Oxidation Curran, H. J.; Gaffuri, P.; Pitz, W. J. Combustion and Flame, Vol. 114, Issue 1-2 https://doi.org/10.1016/S0010-2180(97)00282-4	journal	July 1998
A Shock Tube Study of the Ignition of n-Heptane, n-Decane, n-Dodecane, and n-Tetradecane at Elevated Pressures Shen, Hsi-Ping S.; Steinberg, Justin; Vanderover, Jeremy Energy & Fuels, Vol. 23, Issue 5 https://doi.org/10.1021/ef8011036	journal	May 2009
A comprehensive modeling study of iso-octane oxidation Curran, H. Combustion and Flame, Vol. 129, Issue 3 https://doi.org/10.1016/S0010-2180(01)00373-X	journal	May 2002
On the influence of the position of the double bond on the low-temperature chemistry of hexenes Vanhove, G.; Ribaucour, M.; Minetti, R. Proceedings of the Combustion Institute, Vol. 30, Issue 1 https://doi.org/10.1016/j.proci.2004.08.042	journal	January 2005
Detailed chemical kinetic reaction mechanism for biodiesel components methyl stearate and methyl oleate Naik, C. V.; Westbrook, C. K.; Herbinet, O. Proceedings of the Combustion Institute, Vol. 33, Issue 1 https://doi.org/10.1016/j.proci.2010.05.007	journal	January 2011
Detailed Chemical Kinetic Modeling of Cyclohexane Oxidation† Silke, Emma J.; Pitz, William J.; Westbrook, Charles K. The Journal of Physical Chemistry A, Vol. 111, Issue 19 https://doi.org/10.1021/jp067592d	journal	May 2007
Self-ignition of S.I. engine model fuels: A shock tube investigation at high pressure Fieweger, K.; Blumenthal, R.; Adomeit, G. Combustion and Flame, Vol. 109, Issue 4 https://doi.org/10.1016/S0010-2180(97)00049-7	journal	June 1997
Oxidation of automotive primary reference fuels at elevated pressures Curran, H. J.; Pitz, W. J.; Westbrook, C. K. Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80426-8	journal	January 1998
Oxidation and combustion of the n-hexene isomers: A wide range kinetic modeling study Mehl, Marco; Vanhove, Guillaume; Pitz, William J. Combustion and Flame, Vol. 155, Issue 4 https://doi.org/10.1016/j.combustflame.2008.07.004	journal	December 2008
Self-ignition of diesel-relevant hydrocarbon-air mixtures under engine conditions Pfahl, U.; Fieweger, K.; Adomeit, G. Symposium (International) on Combustion, Vol. 26, Issue 1 https://doi.org/10.1016/S0082-0784(96)80287-6	journal	January 1996
The autoignition of iso-cetane at high to moderate temperatures and elevated pressures: Shock tube experiments and kinetic modeling Oehlschlaeger, Matthew A.; Steinberg, Justin; Westbrook, Charles K. Combustion and Flame, Vol. 156, Issue 11 https://doi.org/10.1016/j.combustflame.2009.05.007	journal	November 2009
Experimental and Modeling Study of the Low-Temperature Oxidation of Large Alkanes Biet, Joffrey; Hakka, Mohammed Hichem; Warth, Valérie Energy & Fuels, Vol. 22, Issue 4 https://doi.org/10.1021/ef8000746	journal	July 2008
Chemical kinetic modeling study of shock tube ignition of heptane isomers Westbrook, Charles K.; Pitz, William J.; Curran, Henry C. International Journal of Chemical Kinetics, Vol. 33, Issue 12 https://doi.org/10.1002/kin.10020	journal	January 2001
Chemical Kinetic Study of the Oxidation of Isocetane (2,2,4,4,6,8,8-Heptamethylnonane) in a Jet-stirred Reactor: Experimental and Modeling Dagaut, P.; Hadj-Ali, K. Energy & Fuels, Vol. 23, Issue 5 https://doi.org/10.1021/ef900089n	journal	May 2009
Modeling and experimental investigation of methylcyclohexane ignition in a rapid compression machine Pitz, W. J.; Naik, C. V.; Mhaoldúin, T. Ní Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.041	journal	January 2007
Reference components of jet fuels: kinetic modeling and experimental results Agosta, A.; Cernansky, N. P.; Miller, D. L. Experimental Thermal and Fluid Science, Vol. 28, Issue 7 https://doi.org/10.1016/j.expthermflusci.2003.12.006	journal	September 2004
Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 154, Issue 3 https://doi.org/10.1016/j.combustflame.2008.03.003	journal	August 2008
A flow reactor study of neopentane oxidation at 8 atmospheres: experiments and modeling Wang, S. Combustion and Flame, Vol. 118, Issue 3 https://doi.org/10.1016/S0010-2180(99)00014-0	journal	August 1999
Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate Herbinet, Olivier; Pitz, William J.; Westbrook, Charles K. Combustion and Flame, Vol. 157, Issue 5 https://doi.org/10.1016/j.combustflame.2009.10.013	journal	May 2010

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Detailed Chemical Kinetic Reaction Mechanisms for Primary Reference Fuels for Diesel Cetane Number and Spark-Ignition Octane Number

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