Sintering and Oxidation Characteristics of Aluminum Nanoparticles Coated with Hydrocarbon: A Reaxff Molecular Dynamics Simulation Study

Abstract

Aluminum nanoparticles (ANPs) have attracted a great attention in the combustion applications due to their high energy density and increased reactivity. Unfortunately, the ANP has undesirable characteristics as follows: at even moderate temperatures, ANPs are easily sintered and oxidized, degrading the combustion efficiency. To advance the use of reactive ANPs, surface coatings have been proposed. However, thermal behaviors of the ANPs with surface coatings have yet to be fully understood at a molecular level. Here, we perform reactive molecular dynamics simulations of sintering and oxidation of ANPs. Uncoated ANPs and hydrocarbon-coated ANPs were compared at low and high temperatures to demonstrate the effectiveness of hydrocarbon coatings on the surface of ANPs. Our simulation results will help experimentally design novel energetic materials using ANP and hydrocarbon coating.

Keywords: Aluminum NanoparticlesEnergetic MaterialsSurface CoatingsMolecular Dynamics simulationsReaxFFSintering and Oxidation