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

Journal Article · Thu Jan 15 04:00:00 EST 2009 · Combustion and Flame

DOI:https://doi.org/10.1016/J.COMBUSTFLAME.2008.07.014· OSTI ID:21227384

Westbrook, Charles K; Pitz, William J; Herbinet, Olivier; Silke, Emma J ^[1]; Curran, Henry J ^[1]

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1. Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

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-C{sub 8}H{sub 18}), n-nonane (n-C{sub 9}H{sub 20}), n-decane (n-C{sub 10}H{sub 22}), n-undecane (n-C{sub 11}H{sub 24}), n-dodecane (n-C{sub 12}H{sub 26}), n-tridecane (n-C{sub 13}H{sub 28}), n-tetradecane (n-C{sub 14}H{sub 30}), n-pentadecane (n-C{sub 15}H{sub 32}), and n-hexadecane (n-C{sub 16}H{sub 34}). 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. (author)

• OSTI ID: 21227384
• Journal Information: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 1 Vol. 156; ISSN CBFMAO; ISSN 0010-2180
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ACTIVATION ENERGY
ALKANES
COMBUSTION KINETICS
DECANE
DICTIONARIES
DODECANE
EVALUATION
EXPERIMENTAL DATA
HEXADECANE
OCTANE
PYROLYSIS