Early Oxidation Kinetics of N‑Dodecane under\nHigh-Temperature Conditions

n-Dodecane(C<sub>12</sub>H<sub>26</sub>) is a typical surrogate\nfuel for aviation kerosene used in high-performance aero engines.\nThe combustion kinetics of n-dodecane at temperatures above the critical\npoint condition is the focus of attention in the aerospace field.\nIn this paper, the first-principles molecular dynamics method is used\nto study the high-temperature oxidation of C<sub>12</sub>H<sub>26</sub>. Before C–C bond dissociation, C<sub>12</sub>H<sub>26</sub> is oxidized to form oxidized C<sub>12</sub> species containing multiple\nCO, ―OH, ―O―, and ―COOH groups,\nwhile releasing a large amount of energy. In addition, before the\nC–C bond dissociation of each C<sub>12</sub>H<sub>26</sub>,\nthere are four main types of reactions: H-abstraction, H-addition,\nintramolecular H transfer, and O-addition. The H-abstraction and O-addition\nreactions have the highest frequencies. O<sub>2</sub> molecules and\nH, OH, HO<sub>2</sub>, and O radicals also play important roles in\npromoting the oxidation of C<sub>12</sub>H<sub>26</sub>. The first\ninvestigation of the early oxidation reaction mechanism of C<sub>12</sub>H<sub>26</sub> provides novel insights into the complex oxidation\nkinetics of long-chain alkanes.