Abstract
Reactive molecular dynamics was used to simulate the decomposition processes of the HMX nanoparticle (NP) and core-shell structured HMX@Al NP. The results indicate that the decomposition of HMX@Al NP is earlier than that of the HMX NP. As the reaction proceeded, the Al shell underwent a process of melting-reactionaggregation from a surface shell structure to a bulk clusters. The amount of NO, NO2, N2, H2O, and CO2 produced by the HMX@Al NP is lower than that by the HMX NP since the high active Al atoms are easy to react with these products to form a series of aluminized clusters such as AlmNn, AlmCn, and AlmOn. Besides, the C clusters in the HMX@Al system are larger, indicating that Al is helpful for the growth of C clusters. The solid decomposition products of HMX@Al NP are mainly AlmOn and C clusters, consistent with the experimental report that the solid combustion matter of the HMX-based aluminum propellant is mainly composed of Al, O, and a small amount of C clusters. This work may provide a theoretical basis for the reaction mechanism of energetic aluminized composites and has a guiding significance for the design of high energy aluminized explosives.
NSTL
Elsevier