The gas‐phase oxidation of n‐hexadecane

Since n-hexadecane or cetane is a reference fuel for the estimation of cetane numbers in diesel engines, a detailed chemical model of its gas-phase oxidation and combustion will help to enhance diesel performance and reduce the emission of pollutants at their outlet. However, until recently the gas-phase reactions of n-hexadecane had not been experimentally studied, prohibiting a validation of oxidation models which could be written. This paper presents a modeling study of the oxidation of n-hexadecane based on experiments performed in a jet-stirred reactor, at temperatures ranging from 1000 to 1250 K, 1-atm pressure, a constant mean residence time of 0.07 s, and high degree of nitrogen dilution (0.03 mol% of fuel) for equivalence ratios equal to 0.5, 1, and 1.5. A detailed kinetic mechanism was automatically generated by using the computer package (EXGAS) developed in Nancy. The long linear chain of this alkane necessitates the use of a detailed secondary mechanism for the consumption of the alkenes formed as a result of primary parent fuel decomposition. This high-temperature mechanism includes 1787 reactions and 265 species, featuring satisfactory agreement for both the consumption of reactants and the formation of products. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 574–586, 2001