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Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation.

ABSTRACT: Molecular dynamics simulation was performed on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 2,4-dinitro-2,4-diazapentane (DNDAP), and CL-20/DNDAP cocrystal and composite under COMPASS force field at different temperatures. The binding energy (E _bind), radial distribution function (RDF), trigger bond length, cohesive energy density (CED) and mechanical properties were studied and compared. The results show that the binding energy of the cocrystal is evidently higher than that of the composite at the same temperature. RDF analysis reveals that hydrogen bonds and vdW forces between CL-20 and DNDAP exist in both CL-20/DNDAP cocrystal and composite, and the interactions in the cocrystal are stronger than those in the composite. The maximum trigger bond length decreases in the order ε-CL-20 > CL-20/DNDAP composite > CL-20/DNDAP cocrystal. Moreover, the rigidity and stiffness of the cocrystal and composite decrease compared to that of CL-20, while the ductility and elasticity are better than that of the two pure components. These results demonstrate that CL-20/DNDAP cocrystal might be very promising in explosive applications.

SUBMITTER: Duan B

PROVIDER: S-EPMC9087360 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation.

Duan Binghui B Shu Yuanjie Y Liu Ning N Lu Yingying Y Wang Bozhou B Lu Xianming X Zhang Jiaoqiang J

RSC advances 20181009 60

Molecular dynamics simulation was performed on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 2,4-dinitro-2,4-diazapentane (DNDAP), and CL-20/DNDAP cocrystal and composite under COMPASS force field at different temperatures. The binding energy (<i>E</i> <sub>bind</sub>), radial distribution function (RDF), trigger bond length, cohesive energy density (CED) and mechanical properties were studied and compared. The results show that the binding energy of the cocrystal is eviden ...[more]

PMID: 35548627

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Project description: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 composite system were analysed. The results indicated that the binding energy presented irregular changes with the increase in temperature. The order of binding ability of different binders to the FOX-7 (011) crystal surface is PEG > ESTANE5703 > EVA > F2603. When the temperature increases, the maximum bond length (L max) of the induced bond increases and the CED decreases. This result is achieved in agreement with the known experimental fact that the sensitivity of explosives increases with temperature, and they can be used as the criterion to predict the sensitivity of explosives. The descending order of L max is FOX-7 > F2603 > ESTANE5703≈EVA > PEG. The intermolecular interactions between FOX-7 and the four polymers were mainly weak hydrogen bonding and van der Waals interactions, and these interactions helped to reduce the bond length of C-NO2, leading to a decrease in the sensitivity of FOX-7. The addition of polymers can effectively improve the mechanical properties of explosives. Among the four polymers, EVA has the best effect on improving the mechanical properties of FOX-7 (011). At the same temperature, the modulus can be used to predict the sensitivity of high-energy materials. Cauchy pressure can predict the sensitivity of non-brittle energetic materials. The nature of the interaction between FOX-7 and the four polymers is hydrogen bonding and van der Waals force, of which hydrogen bonding is the main one. These studies are meaningful for the formulation design and sensitivity prediction of FOX-7 and its PBXs.

Dataset Information

Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation.

Publications

Comparative studies on structure, sensitivity and mechanical properties of CL-20/DNDAP cocrystal and composite by molecular dynamics simulation.

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