Early Oxidation Kinetics of N-Dodecane under High-Temperature Conditions.

Abstract

n-Dodecane(C12H26) is a typical surrogate fuel for aviation kerosene used in high-performance aero engines. The combustion kinetics of n-dodecane at temperatures above the critical point condition is the focus of attention in the aerospace field. In this paper, the first-principles molecular dynamics method is used to study the high-temperature oxidation of C12H26. Before C-C bond dissociation, C12H26 is oxidized to form oxidized C12 species containing multiple C═O, -OH, -O-, and -COOH groups, while releasing a large amount of energy. In addition, before the C-C bond dissociation of each C12H26, there are four main types of reactions: H-abstraction, H-addition, intramolecular H transfer, and O-addition. The H-abstraction and O-addition reactions have the highest frequencies. O2 molecules and H, OH, HO2, and O radicals also play important roles in promoting the oxidation of C12H26. The first investigation of the early oxidation reaction mechanism of C12H26 provides novel insights into the complex oxidation kinetics of long-chain alkanes.