Lawrence Livermore National Laboratory

n-Octane to n-Hexadecane

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 laboratory experimental devices including shock tubes, flow reactors, and jet stirred reactors. The conditions that were considered for the modeling and experimental comparisons were pressures ranging from 1 to 80 atm, temperatures from 650 to 1600 K, equivalence ratios from 0.2 to 1.5 (including pyrolysis) and dilutions from fuel/O2 mixtures in 99.6% Ar to fuel-air mixtures. However, there are large gaps in the experimental database for mechanism validation over this wide range of experimental conditions and n-alkane fuel size. 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.


Westbrook, C. K., W. J. Pitz, O. Herbinet, H. J. Curran, and E. J. Silke, "A Detailed Chemical Kinetic Reaction Mechanism for n-Alkane Hydrocarbons from n-Octane to n-Hexadecane," Combust. Flame 156 (1) (2009) 181-199, LLNL-JRNL-401196.