Skip to main content
SpringerLink
Log in

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

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4

Similar content being viewed by others

References

  1. Klerk WD, Brouwer GR, Keizers H (2006) Lifetime prediction of energetic materials. In: Proceedings of the 37th International Annual Conference on ICT, Karlsruhe, Germany

  2. Smith MW, Liu JP (2004) Ageing of the insensitive explosive, ARX-4024. DSTO-TN-0586, DSTO Report: Edinburgh, South Australia

  3. Provatas A (2003) Energetic plasticizer migration studies. J Energetic Mater 21:237–245

    Article  CAS  Google Scholar 

  4. Zhou JH, Zhu RX, Zhou JM, Chen MB (2006) Molecular dynamics simulation of diffusion of gases in pure and silica-filled poly(1-trimethylsilyl-1-propyne) [PTMSP]. Polymer 47:5206–5212

    Article  CAS  Google Scholar 

  5. Xu T, Chen SD, Wang XC (2004) Characterization on migration substance from JOB-9003 explosives (in Chinese). Chin J Explos Propellants 27:80–83

    CAS  Google Scholar 

  6. Mozaffari F, Eslami H, Moghadasi J (2010) Molecular dynamics simulation of diffusion and permeation of gases in polystyrene. Polymer 51:300–307

    Article  CAS  Google Scholar 

  7. Valsaraj KT, Qaisi KM, Constant WD, Thibodeaux LJ, Ro KS (1998) Diffusive transport of 2, 4, 6-trinitrotoluene (TNT) from contaminated soil to overlying water. J Hazar Mater 59:1–12

    Article  CAS  Google Scholar 

  8. Gebhart B (1956) Heat conduction and mass diffusion. Clarendon, Oxford

    Google Scholar 

  9. Sun H (1998) COMPASS: an ab initio force-field optimized for condensed-phase applications—overview with details on alkane and benzene compounds. J Phys Chem B 102:7338–7364

    Article  CAS  Google Scholar 

  10. Karasawa N, Goddard WA (1992) Force fields, structures, and properties of polyvinylidene fluoride crystals. Macromolecules 25:7268–7281

    Article  CAS  Google Scholar 

  11. Materials Studio, 4.1 (2006) Accelrys Software Inc, San Diego, CA

  12. Berke N, Hick M (1993) Predicting chloride profiles in concrete. In: Proceedings of the National Association of Corrosion Engineers Annual Conference, Houston 341:1–15

  13. Wei XW (2009) Studies on the explosives and detonator under the storage conditions (in Chinese). CAEP Report

  14. Barrer RM (1937) Nature of the diffusion process in rubber. Nature 140:106–107

    Article  CAS  Google Scholar 

  15. Griskey RG (2002) Transport phenomena and unit operations: a combined approach. Wiley, New York

    Book  Google Scholar 

  16. Klopffer MH, Flaconneche B (2001) Transport properties of gases in polymers: bibliographic review. Oil Gas Sci Technol 56:223–244

    Article  CAS  Google Scholar 

  17. Michaels AS, Vieth WR, Barrie JA (1963) Diffusion of gases in poly(ethylene terephthalate). J Appl Phys 34:13–20

    Article  CAS  Google Scholar 

  18. Meares P (1954) The diffusion of gases through polyvinyl acetate. J Am Chem Soc 76:3415–3422

    Article  CAS  Google Scholar 

Download references

Acknowledgment

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

Author information

Authors and 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

Authors
  1. Yang Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. XinPing Long
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. XingWen Wei
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Yang Zhou.

Rights and permissions

Reprints and permissions

About this article

Cite this article

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

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

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

Keywords

Search

Navigation