Thermal Decomposition of Core–Shell-Structured RDX@AlH3, HMX@AlH3, and CL-20@AlH3 Nanoparticles: Reactive Molecular Dynamics Simulations

The reactive molecular dynamics method was employed to examine the thermal decomposition process of aluminized hydride (AlH₃) containing explosive nanoparticles with a core-shell structure under high temperature. The core was composed of the explosives RDX, HMX, and CL-20, while the shell was composed of AlH₃. It was demonstrated that the CL-20@AlH₃ NPs decomposed at a faster rate than the other NPs, and elevated temperatures could accelerate the initial decomposition of the explosive molecules. The incorporation of aluminized hydride shells did not change the initial decomposition mechanism of the three explosives. The yields of the main products (NO, NO₂, N₂, H₂O, H₂, and CO₂) were investigated. There was a large number of solid aluminized clusters produced during the decomposition, mainly Al_mO_n and Al_mC_n clusters, together with Al_mN_n clusters dispersed in the Al_mO_n clusters.