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

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 (F(2603)), ethylene-vinyl acetate copolymer (EVA) and es...

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Autores principales: Fu, Jianbo, Wang, Baoguo, Chen, Yafang, Li, Yunchuan, Tan, Xing, Wang, Biyuan, Ye, Baoyun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8074742/
https://www.ncbi.nlm.nih.gov/pubmed/33972835
http://dx.doi.org/10.1098/rsos.200345
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author Fu, Jianbo
Wang, Baoguo
Chen, Yafang
Li, Yunchuan
Tan, Xing
Wang, Biyuan
Ye, Baoyun
author_facet Fu, Jianbo
Wang, Baoguo
Chen, Yafang
Li, Yunchuan
Tan, Xing
Wang, Biyuan
Ye, Baoyun
author_sort Fu, Jianbo
collection PubMed
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 (F(2603)), 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 > F(2603). 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 > F(2603) > 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-NO(2), 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.
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spelling pubmed-80747422021-05-09 Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation Fu, Jianbo Wang, Baoguo Chen, Yafang Li, Yunchuan Tan, Xing Wang, Biyuan Ye, Baoyun R Soc Open Sci Chemistry 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 (F(2603)), 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 > F(2603). 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 > F(2603) > 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-NO(2), 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. The Royal Society 2021-02-10 /pmc/articles/PMC8074742/ /pubmed/33972835 http://dx.doi.org/10.1098/rsos.200345 Text en © 2021 The Authors. https://creativecommons.org/licenses/by/4.0/Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, provided the original author and source are credited.
spellingShingle Chemistry
Fu, Jianbo
Wang, Baoguo
Chen, Yafang
Li, Yunchuan
Tan, Xing
Wang, Biyuan
Ye, Baoyun
Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title_full Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title_fullStr Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title_full_unstemmed Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title_short Computational analysis the relationships of energy and mechanical properties with sensitivity for FOX-7 based PBXs via MD simulation
title_sort computational analysis the relationships of energy and mechanical properties with sensitivity for fox-7 based pbxs via md simulation
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8074742/
https://www.ncbi.nlm.nih.gov/pubmed/33972835
http://dx.doi.org/10.1098/rsos.200345
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