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Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation

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Abstract

In this paper, a novel energetic cocrystal explosive consisted of CL-20 and NTO with different molar ratios was established through substitution method. Molecular dynamics method was chosen to optimize the geometric structures and predict the properties of different cocrystal models. The binding energies, trigger bond energies, cohesive energy density, detonation parameters and mechanical properties of each substituted model were made and compared. The effects of cocrystallization and molar ratios on stabilities, sensitivity, energetic performance and mechanical properties of cocrystal explosives were evaluated. The results show that the CL-20/NTO cocrystal explosive has better stability and is more probably to be formed with molar ratio in 2:1, 1:1 or 1:2. Besides, these cocrystal models also exhibit better mechanical properties than other substituted patterns. The cocrystal model has higher trigger bond strength and cohesive energy density than CL-20, indicating that CL-20/NTO cocrystal model has lower mechanical sensitivity and better safety. The detonation performance and energetic property of cocrystal models are declined. However, the cocrystal explosive still exhibits excellent energy density. In a word, the CL-20/NTO cocrystal model has desirable properties and can be regarded as a new kind of energetic compounds. This paper could provide some helpful instructions and novel guidance for CL-20 cocrystals designing.

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Authors and Affiliations

  1. School of Nuclear Engineering, Xi’an Research Institute of High-Tech, Xi’an, 710025, Shaanxi, 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. Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation. Theor Chem Acc 137, 114 (2018). https://doi.org/10.1007/s00214-018-2297-x

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