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Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs

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Abstract

Molecular dynamics simulation was applied to investigate the sensitivities of perfect and defective RDX (cyclotrimethylene trinitramine) crystals, as well as their PBXs (polymer-bonded explosives) with the polymeric binder F2311, in the NPT (constant number of particles, constant pressure, constant temperature) ensemble using the COMPASS force field. Five kinds of defects—two dislocations, one vacancy, and two types of doping—were considered separately. The bond length distribution and the maximum (L max) and average (L ave) bond lengths of the N–NO2 trigger bonds in RDX were obtained and their relationships to the sensitivities of RDX and PBXs are discussed. L max was found to be an important structural parameter for judging the relative sensitivity, and defects were observed to have little effect on the sensitivities of PBXs, due to the strong desensitizing effect of the polymer F2311.

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Acknowledgments

This work is supported by grants from the National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics (grant no. 076100-1197 F), the Defence Industrial Technology Development Program (grant no. B1520110002) and the State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology (grant no. KFJJ09-5).

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Authors and Affiliations

  1. Molecule and Material Computation Institution, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Ji Jun Xiao, Song Yuan Li & He Ming Xiao

  2. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, People’s Republic of China

    Jun Chen, Guang Fu Ji, Feng Zhao & Qiang Wu

  3. College of Biological, Chemical Science and Engineering, Jiaxing University, Jiaxing, 314001, People’s Republic of China

    Wei Zhu

  4. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, People’s Republic of China

    Ji Jun Xiao

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  1. Ji Jun Xiao
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  2. Song Yuan Li
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  3. Jun Chen
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  4. Guang Fu Ji
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  5. Wei Zhu
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  6. Feng Zhao
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  7. Qiang Wu
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  8. He Ming Xiao
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Correspondence to Ji Jun Xiao.

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Xiao, J.J., Li, S.Y., Chen, J. et al. Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs. J Mol Model 19, 803–809 (2013). https://doi.org/10.1007/s00894-012-1607-9

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  • DOI: https://doi.org/10.1007/s00894-012-1607-9

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