Sintering and oxidation characteristics of aluminum nanoparticles coated with hydrocarbons: A ReaxFF molecular dynamics simulation study

Aluminum nanoparticles (ANPs) have attracted significant attention for combustion applications owing to their high energy density and reactivity. Surface coating has been proposed to overcome the limitations of ANPs, which are sintering and oxidizing at moderate temperatures; however, the thermal behavior of surface-coated ANPs remains unclear. In this study, reactive molecular dynamics simulations of ANP sintering and oxidation were performed to investigate the effectiveness of hydrocarbon surface coatings at the molecular level. Our results will aid the experimental design of novel energetic materials.