Aluminum nanoparticles (ANPs) have gained a great amount of attention for effective additives for energetic material applications because ANPs have a high energy density with an increased reactivity due to an increased surface area-to-volume ratio.1 Unfortunately, ANPs have the following drawbacks: (1) ANPs can be readily sintered; and (2) ANPs can be easily oxidized even at mild temperatures. In order to address this technical issue, the use of hydrocarbons as coating precursors on ANPs has been proposed.2,3 According to the previous studies, the hydrocarbon-coated ANPs are less reactive at low temperatures and they became susceptible to the oxidation at higher temperatures, indicating that the hydrocarbon coating is very promising for the ANPs to be used combustible materials.4,5 However, fundamental understanding of thermal behaviors of the hydrocarbon-coated ANPs is still missing. Here we perform reactive molecular dynamics (RMD) simulations to study effects of the hydrocarbon coating on the thermal behaviors of the ANPs including sintering and oxidation processes. Our RMD simulations reveal detailed reaction steps for the combustion process of the bare/hydrocarbon coated ANPs at a molecular level. These results, fully derived by quantum mechanically informed and validated RMD simulations, provide a valuable input for the design of new energetic materials.

Reactive molecular dynamics simulations of the thermal behaviors of hydrocarbon-coated aluminum nanoparticles

ACS Spring Meeting 2021

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