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Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive

Journal of Molecular Modeling volume 17, pages 3015–3019 (2011)Cite this article

Abstract

Molecular dynamics (MD) simulations were performed to study the migration of 2,4,6-trinitrotoluene (TNT) in the fluorine rubber binder of polymer-bonded explosives (PBX) over a wide range of temperatures. The diffusion coefficient (D) of TNT is determined via microcanonical (NVE) MD simulation using the COMPASS force field. The calculated diffusion coefficient (D) was then used to compute the migration time of TNT based on Fick’s second law and the results agree well with the experimental data. The relation between D of TNT and temperature was confirmed and the results confirm the temperature-dependence of diffusion coefficients of TNT in the binder, but a break is seen about the melt point (the temperature at which the elastomeric state of the binder changes to a viscosity state) in the Arrhenius plot of ln(D) versus 1/T.

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Acknowledgment

The authors are grateful for financial support from the National Natural Science Foundation of China (No. 10832003) and CAEP fund (No.626010934).

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Affiliations

  1. School of Mechanical and Electrical Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Yang Zhou

  2. Institute of Chemical Materials, Chinese Academy of Engineering Physics, Mianyang, 621900, China

    Yang Zhou & XingWen Wei

  3. Chinese Academy of Engineering and Physics, Mianyang, 621900, China

    XinPing Long

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  1. Yang Zhou
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  2. XinPing Long
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  3. XingWen Wei
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Correspondence to Yang Zhou.

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Zhou, Y., Long, X. & Wei, X. Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive. J Mol Model 17, 3015–3019 (2011). https://doi.org/10.1007/s00894-011-0977-8

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  • DOI: https://doi.org/10.1007/s00894-011-0977-8

Keywords

  • 2,4,6-Trinitrotoluene diffusion
  • Polymer-bonded explosive ageing
  • Molecular dynamics simulation