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Simulating the unimolecular decomposition pathways of cyclotrimethylnitramine (RDX)

Decomposition pathways of RDX

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Abstract

Based on the three known proposed pathways for the uni-molecular decomposition of RDX, we have formulated the rate equations. A kinetic Monte Carlo code has been developed and used to simulate the uni-molecular decomposition of RDX based on these equations. The KMC simulations allow one to explore each of the decomposition pathways individually and also the three competing pathways at a specified temperature and pressure. The pressure dependence is incorporated using Lindemann’s formalism. The code is validated by reproducing the species evolution along each pathway. Amongst the three proposed pathways, the most likely path of RDX decomposition and the time evolution of various molecular species at different ambient temperatures and pressures are obtained. An analytical model has been developed to reproduce the decomposition pathways, which matches the simulation results.

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References

  1. Chakraborty D, Muller RP, Dasgupta S, Goddard WA III (2000) J Phys Chem A 104:2261

    Article  CAS  Google Scholar 

  2. Shaw RW, Brill TB, Thompson DL (2005) Advance series in physical chemistry, vol 16. World Scientific Publishing, Singapore

    Google Scholar 

  3. Wu CJ, Fried LE (1998) Lawrence Livermore National Laboratory UCRL-JC-127877

  4. Strachen A, van Duin ACT, Goddard WA III (2003) Shock Compression Condensed Matter, 895

  5. Park J, Dyakov IV, Mebel AM , Lin MC (1997) J Phys Chem A 101:6043

    Article  CAS  Google Scholar 

  6. van Duin ACT, Dasgupta S, Lorant F, Goddard WA III (2001) J Phys Chem A 105:9396

    Article  CAS  Google Scholar 

  7. Chakraborty D, Muller RP, Dasgupta S, Goddard WA III Caltech Ascii Technical Report, cit-asci-tr108

  8. Beynon JH, Gilbert JR (1984) Application of transition state theory to unimolecular reaction. Wiley

  9. Wardlaw DM, Marcus RA (2013) Chem Phys Lett 589:21

    Article  CAS  Google Scholar 

  10. Babushok VI, DeLucia FC, Dagdigian PJ, Gottfried JL, Munson CA et al. (2007) Spectrochimicia Acta Part B 62:1321

    Article  CAS  Google Scholar 

  11. Kee RJ, Rupley FM, Meeks E, Miller JA (1996) Sandia National Laboratories SAND96-8216

  12. Patterson JE, Dreger ZA, Miao M, Gupta YM (2008) J Phys Chem A Commun 112:7374

    Article  CAS  Google Scholar 

  13. Alix J, Collins S (1991) CAN J Chem 69:1535

    Article  CAS  Google Scholar 

  14. Lovas FJ, Suenram RD (1994) DTIC Technical Report NSN 7540-01-280-5500

  15. Miles KK (1972) NTIS AD743762

  16. Cosgrove JD, Owen AJ (1968) Chem Commun. 286

  17. Rauch FC, Fanelli AJ (1969) J Phys Chem 73(5):1604

    Article  CAS  Google Scholar 

  18. Zhao X, Hinsta EJ, Lee YT (1988) J Chem Phys 88:801

    Article  CAS  Google Scholar 

  19. Furman D, Kosloff R, Dubnikova F, Zybin SV, Goddard WA III et al. (2014) J Am Chem Soc 136:4192

    Article  CAS  PubMed  Google Scholar 

  20. Fichthorn KA, Weinberg WH (1991) J Chem Phys 95:1090

    Article  CAS  Google Scholar 

  21. Borts AB, Kalos MH, Lebowitz JL (1975) J Comp Phys 17:10

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Computational Analysis Division, BARC, Visakhapatnam, Andhra Pradesh, 530012, India

    P. Pahari & M. Warrier

  2. Head of Nuclear Physics Department, Andhra University, Visakhapatnam, Andhra Pradesh, India

    A. D. P. Rao

Authors
  1. P. Pahari
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  2. M. Warrier
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  3. A. D. P. Rao
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Correspondence to P. Pahari.

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Pahari, P., Warrier, M. & Rao, A.D.P. Simulating the unimolecular decomposition pathways of cyclotrimethylnitramine (RDX). J Mol Model 24, 134 (2018). https://doi.org/10.1007/s00894-018-3669-9

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  • DOI: https://doi.org/10.1007/s00894-018-3669-9

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