Atomic-scale Modeling and Simulations of the Combustion Performance of Aluminum Nanoparticles enhanced by Hydrocarbon Coatings*

Aluminum nanoparticles (ANPs) have been considered attractive additives for solid-fuel rockets due to a high energy density with an increased burning rate. Unfortunately, the use of the ANPs is limited by the following reasons: ANPs can be readily sintered and oxidized, prior to the combustion process, degrading the combustion performance. In order to resolve these problems, a surface coating of the ANPs by hydrocarbons has been proposed. while previous studies reported that the hydrocarbon coating is essential for the ANPs to be used combustible materials, atomic-scale understanding of thermal behaviors of the hydrocarbon-coated ANPs has yet to be achieved. Here we perform reactive molecular dynamics (RMD) simulations to investigate effects of hydrocarbon coating on the combustion performance of the ANPs. Our RMD simulations reveal detailed reaction steps for the sintering process of the bare/hydrocarbon coated ANPs. As such, our RMD simulations will help guide an experimental design of ANPs-based fuels, thus providing a valuable input for computational modeling of materials for energy applications.