Reactive molecular dynamics simulations on the thermal decomposition of core–shell structured CL-20@Al nanoparticle under external electric field

Abstract

The objective of this study is to investigate the thermal decomposition process of CL-20 nanoparticles (NPs) and CL-20@Al NPs with a core–shell structure using reactive force field (ReaxFF) molecular dynamics (MD) method at different electric field strengths. The CL-20@Al NP releases more energy than the unmodified CL-20 NP. The time of the CN bond breaking was affected by the electric field strength. The electric field inhibits the output of both H₂O and CO₂. Meanwhile, it suppresses the production of nitrogen oxides, especially at 0.5 V/Å. The size of aluminized agglomerates increases with the increase of the electric field strength. These findings may provide valuable guidance for the design and development of energetic aluminized explosives.