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Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method

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Abstract

Context

Cocrystallization technology can effectively regulate crystal structure, alter packing mode, and improve physicochemical performances of energetic materials at molecule level. CL-20/HMX cocrystal explosive has high energy density than HMX, but it also exhibits high mechanical sensitivity. To decrease the sensitivity and improve the properties of CL-20/HMX energetic cocrystal, the three-component energetic cocrystal CL-20/HMX/TNAD was designed. The properties of CL-20, CL-20/HMX, and CL-20/HMX/TNAD cocrystal models were predicted. The results show that CL-20/HMX/TNAD cocrystal models have better mechanical properties than CL-20/HMX cocrystal model, implying that the mechanical properties can be effectively improved. The binding energy of CL-20/HMX/TNAD cocrystal models is higher than CL-20/HMX cocrystal model, indicating that the three-component energetic cocrystal is more stable, and the cocrystal model with the ratio 3:4:1 is predicted to be the most stable phase. CL-20/HMX/TNAD cocrystal models have higher value of trigger bond energy than pure CL-20 and CL-20/HMX cocrystal models, meaning that the three-component energetic cocrystal is more insensitive. The crystal density and detonation parameters of CL-20/HMX and CL-20/HMX/TNAD cocrystal models are lower than CL-20, illustrating that the energy density is declined. The CL-20/HMX/TNAD cocrystal has higher energy density than RDX and can be regarded as a potential high energy explosive.

Methods

This paper was performed with molecular dynamics (MD) method with the software of Materials Studio 7.0 under COMPASS force field. The MD simulation was performed under isothermal-isobaric (NPT) ensemble, the temperature and pressure was 295 K and 0.0001 GPa, respectively.

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Data availability

All data generated or analyzed during this study are included in this article.

Code availability

Not applicable.

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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).

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Authors and Affiliations

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

    Gui-Yun Hang, Tao Wang, Chao Lu, Jin-Tao Wang, Wen-Li Yu & Hui-Ming Shen

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  1. Gui-Yun Hang
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  2. Tao Wang
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  3. Chao Lu
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  4. Jin-Tao Wang
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  5. Wen-Li Yu
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  6. Hui-Ming Shen
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Contributions

Gui-Yun Hang: investigation, data analysis, and writing—original draft. Tao Wang: conceptualization and methodology. Chao Lu: modeling and data analysis. Jin-Tao Wang: visualization and software. Wen-Li Yu: investigation and validation. Hui-Ming Shen: modeling and simulation.

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Correspondence to Gui-Yun Hang.

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Hang, GY., Wang, T., Lu, C. et al. Designing and property prediction of a novel three-component CL-20/HMX/TNAD energetic cocrystal explosive by MD method. J Mol Model 29, 78 (2023). https://doi.org/10.1007/s00894-023-05481-z

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