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Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives

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Abstract

In this article, different CL-20/FOX-7 cocrystal models were established by the substitution method based on the molar ratios of CL-20:FOX-7. The structures and comprehensive properties, including mechanical properties, stabilities, and energy density, of different cocrystal models were obtained and compared with each other. The main aim was to estimate the influence of molar ratios on properties of cocrystal explosives. The molecular dynamics (MD) simulation results show that the cocrystal model with molar ratio 1:1 has the best mechanical properties and highest binding energy, so the CL-20/FOX-7 cocrystal model is more likely to form in 1:1 M ratio. The detonation parameters show that the cocrystal explosive exhibited preferable energy density and excellent detonation performance. In a word, the 1:1 cocrystal model has the best comprehensive properties, is very promising, and worth more theoretical investigations and experimental tests. This paper gives some original theories to better understand the cocrystal mechanism and provides some helpful guidance and useful instructions to help design CL-20 cocrystal explosives.

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Authors and Affiliations

  1. Department of Nuclear Engineering, Xi’an Research Institute of High-Tech, Shaanxi Xi’an, 710025, People’s Republic of China

    Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang & Zhen Li

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  1. Gui-Yun Hang
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  2. Wen-Li Yu
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  3. Tao Wang
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  4. Jin-Tao Wang
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  5. Zhen Li
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Correspondence to Gui-Yun Hang.

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Hang, GY., Yu, WL., Wang, T. et al. Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives. J Mol Model 23, 362 (2017). https://doi.org/10.1007/s00894-017-3533-3

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  • DOI: https://doi.org/10.1007/s00894-017-3533-3

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