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Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX

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Abstract

In order to reduce the vulnerability, the responses to shock waves for booster explosives JO9C, JH14, JH6, and insensitive RDX were evaluated using shock wave partition loading test. To explain the experimental results, molecular dynamics simulation, intermolecular interaction and bond dissociation energy (BDE), and shock initiation pressures were evaluated using the B3LYP, MP2 (full), and M06-2X methods with the 6–311 +  + G(2df,2p) basis set. The order of the responsivity is JO9C > JH14 > JH6 > insensitive RDX. The binding energies follow the order of JH14* ≈ JO9C* < insensitive RDX* < JH6*. The interaction energies and BDEs are in RDX∙∙∙(CH3COOCa)+  > RDX∙∙∙CH3COOH > RDX∙∙∙CH2FCH2F. Thus, it can be inferred that for the RDX-based explosives, the stronger the binding energy, intermolecular interaction, and BDE are, the more insensitive the booster is, and thus, the larger energy has to be consumed to overcome the above three kinds of energies during the initiation process, leading to the smaller energy output and weaker response. However, it should be noted that it is mainly the density and the type of explosive that influence the depth of the dent produced on the steel witness block. The essence of the responses to shock waves is revealed by the reduced density gradient, atoms in molecules, and surface electrostatic potentials.

Highlights

• Response of booster to shock wave was evaluated by shock wave partition loading test.

• Responsivity to shock wave is explained by binding energy, intermolecular interaction, and BDE.

• Shock initiation pressures were evaluated.

• Essence of responses to shock wave is revealed by RDG, AIM and ESP.

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We confirm the availability of all the data and materials in this manuscript. The manuscript has full control of all primary data, and the authors agree to allow the journal to review their data if requested.

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Funding

The authors received financial support from the Bottleneck Technology Fund Project from Shanxi North Xingʼan Chemical Industry Co., Ltd. (No. rfdtjjzjh2021121000008).

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Authors and Affiliations

  1. Shanxi North Xingʼan Chemical Industry Co., Ltd, Taiyuan, 030008, China

    Rui-qiang Wu & Lu Zhang

  2. School of Chemical Engineering and Technology, North University of China, Taiyuan, 030051, China

    Fu-de Ren, Zhi-teng Zhang & Duan-lin Cao

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

    Zhao-bian Xie & Bao-sen Zhang

  4. School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Li-li Qiu & Zi-hui Meng

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  1. Rui-qiang Wu
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Contributions

Rui-qiang Wu: molecular dynamics simulation; writing — original draft.

Fu-de Ren: conceptualization; management of scientific research; molecular dynamics simulation; calculation of shock initiation pressure.

Zhao-bian Xie: calculation of intermolecular interaction and bond dissociation energy; data curation.

Li–li Qiu and Zi-hui Meng: shock wave experiments.

Lu Zhang, Bao-sen Zhang, Zhi-teng Zhang and Duan-lin Cao: Data analysis and technical graphics.

Corresponding author

Correspondence to Fu-de Ren.

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Wu, Rq., Ren, Fd., Xie, Zb. et al. Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX. J Mol Model 28, 375 (2022). https://doi.org/10.1007/s00894-022-05366-7

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