The initial reaction mechanism and thermal sensitivity of a fluoropolymer-containing energetic molecular system: the coupling effect of interfacial interactions and free radical reactions

W Qian, CRYSTENGCOMM, 23, 3006-3014 (2021).

DOI: 10.1039/d0ce01681k

Polymer-bonded explosives (PBX) are commonly-used form of energetic materials in weapon systems. However, the effects of polymers on the reactions and thermal decomposition of composites have rarely been investigated. In order to reveal the role of the interfacial polymers on the reaction mechanism and thermal sensitivity, reactive molecular dynamics (RMD) simulations were carried out using typical interface models for explosive crystals with polymers, and classic molecular dynamics simulations were also performed to investigate the interfacial interactions. The results show that the reactions and interaction energies are anisotropic along different crystalline directions, and not only the interfacial interactions but also the F-containing free radical reactions will influence the thermal sensitivity of the composite. This research is of significance for the design of advanced insensitive energetic composites.

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