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

ZJ Sun and WH Zhu, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1244, 115059 (2025).

DOI: 10.1016/j.comptc.2024.115059

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 C-N 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/& Aring;. 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.

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