Soot formation and laminar combustion characteristics of anisole: ReaxFF MD simulation and kinetic analysis

Abstract The application of biomass energy is one of the important ways to achieve carbon neutrality and deal with global warming. The study on the combustion mechanism of anisole, an oxygen-containing fuel, is helpful for biofuel large-scale application. In this study, the soot formation and laminar combustion characteristics of anisole were analyzed by reactive force field molecular dynamics (ReaxFF MD) and kinetic simulation, respectively. ReaxFF MD simulation studies had shown that soot formation of anisole combustion occurred in three stages, stage 1 (0–1 ns), stage 2 (1–2.5 ns), stage 3 (2.5–6 ns). The three stages represented the pyrolysis of the fuel, the developmental stage of the soot, and the graphitization stage of the soot, respectively. During the combustion of anisole, primary mechanisms for the soot formation were as follows: H-abstraction-C 2 H 2 -addition, carbon-addition-hydrogen-addition, internal ring formation and long carbon chain link. The formation of soot graphitization exhibited different morphologically behaviors: from flakes to onions to spheres with fewer branched chains. From the study of the laminar combustion characteristics of anisole, it can be found that the laminar burning velocities increased along with the increase of temperature, while the opposite trend was shown along with the increase of pressure. The sensitivity coefficient of naphthalene, the main soot precursor, revealed that the main promotional reactions for soot formation were R5 (O 2 + H < = > O + OH), R36 (CO + OH < = > CO 2 + H).