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Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

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Abstract

Context

The study of CL-20 co-crystal has always been a focal point within the field of energetic material modification. In this study, we employed a combination of density functional theory and molecular dynamics simulations to investigate the properties of hexanitrohexaazaisowurtzitane (CL-20)/3-amino-5-nitro-1,2,4-triazole (ANTA) with different molar ratios ranging from 4:1 to 1:4. Additionally, EXPLO-5 software utilized to predict the detonation properties and products of pure CL-20, ANTA, and CL-20/ANTA systems. The results revealed that there was an interaction between CL-20 and ANTA molecules, which had the potential to form a co-crystal. The most likely molar ratio for co-crystal formation was 1:1, and the main driving forces for co-crystal formation were electrostatic force, dispersion force, and van der Waals force. The co-crystal explosive exhibited moderate sensitivity and excellent mechanical properties. Furthermore, the co-crystal detonation performance at a molar ratio of 1:1 was between that of CL-20 and ANTA, representing a new type of insensitive high-energy material.

Methods

The properties of CL-20/ANTA co-crystal were predicted by molecular dynamics (MD) method under Materials Studio software. For the whole MD simulations, set the temperature at 298 K, and the pressure was 0.0001 GPa. Conducted MD simulation under the NPT ensemble for a total simulation duration of 1 ns. The first 0.5 ns was used for thermodynamic equilibrium, and the last 0.5 ns was used for statistical calculation and analysis. Sampling was recorded every 10 fs during the calculation.

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Data availability

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

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Funding

The work was supported by the Weapons and Equipment Advance Research Fund (No.6140656020201) and the Natural Science Foundation of Jiangsu (BK20211369).

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Authors and Affiliations

  1. School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China

    Zhihong Yu, Xiaolan Song & Chongwei An

  2. School of Materials Science and Engineering, North University of China, Taiyuan, 030051, China

    Yi Wang

  3. Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry & Chemical Engineering, Huaiyin Normal University, Huaian, 223300, China

    Zhipeng Cheng

Authors
  1. Zhihong Yu
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Contributions

Zhihong Yu: completed to whole simulation work and wrote the original draft.

Xiaolan Song: investigation and provided the article’s conception and feasibility analysis.

Yi Wang: provided to the Weapons and Equipment Advance Research Fund and reviewed the manuscript.

Zhipeng Cheng: provided to the Natural Science Foundation of Jiangsu and reviewed the manuscript.

Chongwei An: provided help with the software and reviewed the manuscript.

Corresponding authors

Correspondence to Xiaolan Song or Zhipeng Cheng.

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Yu, Z., Song, X., Wang, Y. et al. Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method. J Mol Model 29, 345 (2023). https://doi.org/10.1007/s00894-023-05743-w

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