Aluminum nanoparticles (ANPs) are very promising additives in the combustion applications owing to their high energy density with an increased burning rate. Unfortunately, the ANPs are easily aggregated, leading to an increase in their particle size, and thus lowering the combustion performance. This is primarily because the ANPs have a very high reactivity. Recent efforts have been made to design surface coated ANPs using hydrocarbon precursors. For example, ANPs could be effectively coated by hydrocarbon precursors to lower their reactivity, thus preventing sintering effects of ANPs. However, an effect of precursor types of hydrocarbons on sintering behaviors of ANPs has yet to be understood at the molecular level. Here we perform reactive molecular dynamics (RMD) simulations using on ReaxFF to investigate thermal behaviors of hydrocarbon coated ANPs. In this work, the oxidation behaviors of surface coated ANPs as were thoroughly investigated as a function of time. Our RMD simulations suggest detailed reaction steps for the oxidation process of the hydrocarbon coated ANPs. Therefore, our RMD simulations will guide a valuable input for experimental synthesis of surface protected energetic materials for the improved combustion performance.

Effects of surface coating on energetic performance of metal nanoparticles: A reactive molecular dynamics study

ACS Spring 2022

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