Combustion mechanisms of core-shell structured aluminized explosives under oxygen atmosphere: Reactive molecular dynamics simulations

JC Ji and WH Zhu, COMPUTATIONAL MATERIALS SCIENCE, 215, 111822 (2022).

DOI: 10.1016/j.commatsci.2022.111822

We constructed four aluminized explosive nanoparticles (NPs) with core- shell structure, in which the explosives CL-20, HMX, RDX, and TATB serve as a core and the aluminum acts as a shell. The combustion processes of the aluminized explosive NPs under oxygen atmosphere at 2500 K were simulated by reactive molecular dynamics. The Al shells underwent a process of melting-diffusion-reaction-aggregation, which began from the initial sur-face shell to the block. O2 rarely directly participated in the initial decomposition of the explosive molecules and mainly reacted with the intermediates and free radicals. A large number of the solid aluminized substances generated during the combustion. The AlmOn clusters are the main component of solid aluminized substances, in which the Al and O atoms at the edge will react with C, the H and N atoms, while the AlmCn and AlmNn clusters distributed sporadically. The AlmOn cluster in the TATB@AlO NP has a block structure, while the others have sphere-shaped structures. This work may provide a theoretical basis for understanding the combustion mecha-nisms of the aluminized explosives.

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