Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

Abstract

Development of aviation and aerospace fuels requires deep insight into the pyrolysis and combustion mechanisms. However, rapid and complex reactions during fuel combustion make it difficult to accurately describe the free radicals, reaction paths and other relevant details in large-scale reaction systems through experiments or quantum mechanics. The molecular dynamics (MD) simulation based on reaction force-fields (ReaxFF) is an effective method to solve the above problems, which can reveal the overall reaction mechanism in the fuel combustion process by dynamically describing the breakage and formation of bonds. Here in, the recent progress of ReaxFF MD in exploring the pyrolysis and combustion mechanism of aviation fuels, aerospace fuels and energetic additives is summarized, especially for aviation kerosene model substitutes, high-density aviation fuels, aerospace fuels and energetic additives under various conditions. Finally, the shortcomings of ReaxFF MD simulation in describing fuel pyrolysis or combustion systems are discussed, and the application prospect of ReaxFF MD simulation in the fuel field is prospected.