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Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method

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Abstract

The crystal models of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD), hexanitrohexaazaisowurtzitane (CL-20), and CL-20/TNAD cocrystal explosive with different component ratios were established. Molecular dynamics (MD) method was applied to predict the stability, sensitivity, energetic properties, and mechanical properties. The effect of component ratio on properties of CL-20/TNAD cocrystal explosive was investigated and estimated. Results show that the cocrystal model with component ratio in 1:1 exhibits the highest binding energy and it is more stable. In CL-20/TNAD cocrystal explosive, the interaction energy of trigger bond is increased by 0.8 ~ 15.0 kJ/mol, implying that the mechanical sensitivity of CL-20/TNAD cocrystal explosive is lower than CL-20 and the safety is effectively improved. Compared with raw CL-20, the crystal density of cocrystal explosive is declined by 0.014 ~ 0.193 g/cm3, detonation velocity is declined by 39 ~ 755 m/s, and detonation pressure is declined by 0.95 ~ 11.40 GPa; namely the energy density of CL-20/TNAD cocrystal explosive is lower than CL-20. The cocrystal explosives with component ratio in 10:1 ~ 1:1 still exhibit desirable detonation performance and can be regarded as high energy density explosives. The values of tensile modulus, shear modulus, and bulk modulus of CL-20/TNAD cocrystal explosive are decreased by 0.448 ~ 10.285 GPa, 0.195 ~ 4.189 GPa, and 0.194 ~ 6.292 GPa, respectively, Cauchy pressure is increased by 0.990 ~ 5.704 GPa, meaning that the rigidity, fracture strength, and hardness of cocrystal explosive are declined, while the plastic property and ductility are increased and the mechanical properties are improved. The cocrystal model with component ratio in 1:1 has the best mechanical properties. Consequently, the CL-20/TNAD cocrystal explosive with component ratio in 1:1 is more stable and insensitive; it also has high energy density and the best mechanical properties and may be an attractive candidate for high energy explosives.

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Funding

This research was supported by Young Talent Fund of University Association for Science and Technology in Shaanxi, China (grant number 20200604). HANG Gui-yun has received research support from the University Association for Science and Technology in Shaanxi.

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Authors and Affiliations

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

    Gui-yun Hang, Jin-tao Wang, Tao Wang, Hui-ming Shen, Wen-li Yu & Rui-qiang Shen

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  1. Gui-yun Hang
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  2. Jin-tao Wang
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  3. Tao Wang
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  4. Hui-ming Shen
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Contributions

HANG Gui-yun: writing—original draft, formal analysis, investigation, and methodology.

WANG Jin-tao: data curation, methodology, and writing—review and editing.

WANG Tao: methodology, software, and writing—review and editing.

SHEN Hui-ming: writing—review and editing.

YU Wen-li: data curation, writing—review and editing, and visualization.

SHEN Rui-qiang: investigation, methodology, and writing—review and editing.

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Correspondence to Gui-yun Hang.

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Hang, Gy., Wang, Jt., Wang, T. et al. Theoretical investigations on stability, sensitivity, energetic performance, and mechanical properties of CL-20/TNAD cocrystal explosive by molecular dynamics method. J Mol Model 28, 58 (2022). https://doi.org/10.1007/s00894-022-05049-3

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