Mechanisms of the oxidation and combustion of normal alkanes: Transition from C1–C5 to C6H14

Abstract

A previously proposed algorithm of constructing optimal mechanisms of the low- and high-temperature oxidation and combustion of normal alkanes was applied to n-hexane. The proposed mechanism can be considered a nonempirical detailed mechanism, since all the constituent reactions have a solid kinetic substantiation. The mechanism features two main peculiarities: it contains no reactions of double oxygen addition (first to the peroxide radical and then to its isomerized form) and (2) involves no isomeric compounds and derivatives thereof. Application of the algorithm to n-hexane made it possible to create a new compact kinetic mechanism. The mechanism was demonstrated to correctly describe the multistage character of low-temperature self-ignition: the appearance of a cool and then a blue flame.