Mechanism of the Impact-Sensitivity Reduction of Energetic CL-20/TNT Cocrystals: A Nonequilibrium Molecular Dynamics Study.

ABSTRACT: High-energy low-sensitivity explosives are research objectives in the field of energetic materials, and the formation of cocrystals is an important method to improve the safety of explosives. However, the sensitivity reduction mechanism of cocrystal explosives is still unclear. In this study, CL-20/TNT, CL-20 and TNT crystals were taken as research objects. On the basis of the ReaxFF-lg reactive force field, the propagation process of the wave front in the crystals at different impact velocities was simulated. The molecular dynamics data were used to analyze the molecular structure changes and initial chemical reactions, and to explore the sensitivity reduction mechanism of the CL-20/TNT cocrystal. The results showed that the chemical reaction of the CL-20/TNT cocrystal, compared with the

SUBMITTER: Wang F 

PROVIDER: S-EPMC10057516 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature