Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics

Luzheng Zhang, Sergey V. Zybin, Adri C.T.Van Duin, William A. Goddard, Edward M. Kober

Research output: Contribution to conferencePaper

Abstract

The nitramine-based high explosive (HE) TATB is known to produce a large amount of high-molecular weight carbon-dominated clusters, while HE materials like HMX and RDX predominantly generate low-molecular weight products after detonation. To study the high-temperature dynamics of carbon cluster formation on an atomistic scale we have performed high-temperature dynamics simulation on crystalline HMX and TATB systems using the ReaxFF reactive force field. We found that our TATB simulations indeed resulted in the formation of a substantial carbon-dominated high-molecular weight phase, while HMX does almost exclusively generate small-molecule products. We have analyzed the kinetics and chemistry related to carbon cluster formation in TATB as well as the structure of the resulting carbon phase.

Original languageEnglish (US)
Pages786-794
Number of pages9
StatePublished - Dec 1 2006
Event13th International Detonation Symposium, IDS 2006 - Norfolk, VA, United States
Duration: Jul 23 2006Jul 28 2006

Other

Other13th International Detonation Symposium, IDS 2006
CountryUnited States
CityNorfolk, VA
Period7/23/067/28/06

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All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Chemistry(all)
  • Energy Engineering and Power Technology
  • Fuel Technology

Cite this

Zhang, L., Zybin, S. V., Duin, A. C. T. V., Goddard, W. A., & Kober, E. M. (2006). Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics. 786-794. Paper presented at 13th International Detonation Symposium, IDS 2006, Norfolk, VA, United States.