A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

Charles K. Westbrook (1) , William J. Pitz (1) , Olivier Herbinet (2) , Henry J. Curran (3) , Emma J. Silke (3)

1 LLNL - Lawrence Livermore National Laboratory
2 LRGP - Laboratoire Réactions et Génie des Procédés
3 C3 - Combustion Chemistry Center

Detailed chemical kinetic reaction mechanisms have been developed to describe the pyrolysis and oxidation of nine n-alkanes larger than n-heptane, including n-octane (n-C8H18), n-nonane (n C9H20), n-decane (n-C10H22), n-undecane (n-C11H24), n-dodecane (n-C12H26), n-tridecane (n C13H28), n tetradecane (n-C14H30), n-pentadecane (n-C15H32), and n-hexadecane (n-C16H34). These mechanisms include both high temperature and low temperature reaction pathways. The mechanisms are based on previous mechanisms for the primary reference fuels n-heptane and iso-octane, using the reaction classes first developed for n-heptane. Individual reaction class rules are as simple as possible in order to focus on the parallelism between all of the n-alkane fuels included in the mechanisms. These mechanisms are validated through extensive comparisons between computed and experimental data from a wide variety of different sources. In addition, numerical experiments are carried out to examine features of n-alkane combustion in which the detailed mechanisms can be used to compare reactivities of different n-alkane fuels. The mechanisms for these n-alkanes are presented as a single detailed mechanism, which can be edited to produce efficient mechanisms for any of the n-alkanes included, and the entire mechanism, with supporting thermochemical and transport data, together with an explanatory glossary explaining notations and structural details, is available for download from our web page.

Mots clés: Kinetic modeling; Hydrocarbons; Ignition

Domaines: Chimie théorique et/ou physique

Charles K. Westbrook, William J. Pitz, Olivier Herbinet, Henry J. Curran, Emma J. Silke. A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane. Combustion and Flame, 2008, 156, pp.181-199. ⟨10.1016/j.combustflame.2008.07.014⟩. ⟨hal-00848875⟩