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