Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation.

ABSTRACT: Molecular dynamics (MD) simulations have been applied to investigate 1, 1-diamino-2, 2-dinitroethene (FOX-7) crystal and FOX-7 (011)-based polymer-bonded explosives (PBXs) with four typical polymers, polyethylene glycol (PEG), fluorine-polymer (F₂₆₀₃), ethylene-vinyl acetate copolymer (EVA) and ester urethane (ESTANE5703) under COMPASS force field. Binding energy (E _bind), cohesive energy density (CED), initiation bond length distribution, RDG analysis and isotropic mechanical properties of FOX-7 and its PBXs at different temperatures were reported for the first time, and the relationship between them and sensitivity. Using quantum chemistry, FOX-7 was optimized with the four polymers at the B3LYP/6-311++G(d,p) level, and the structure and RDG of the optimized

SUBMITTER: Fu J 

PROVIDER: S-EPMC8074742 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature