Reaction violence difference revealed by reactive molecular dynamics : Comparison of the thermal decomposition of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine and benzotrifuroxan

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Zhiqiang Qiao
  • Xiaogan Dai
  • Yushi Wen
  • Ming Li
  • Feng Guo

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number136861
Journal / PublicationChemical Physics Letters
Volume739
Online published15 Oct 2019
Publication statusPublished - Jan 2020

Abstract

The thermal decomposition of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) and benzotrifuroxan (BTF) at 3500 K was investigated and compared by molecular dynamics simulations using the ReaxFF force field. Several factors with influence on the reaction violence were analyzed. The thermal decomposition of BTF was found to proceed with a higher reaction frequency compared to TATB. The reaction frequency of TATB increased fast before dropping rapidly at the initial stage. This phenomenon was not observed for BTF. A hindered carbon ring cleavage along with initial decomposition path and cluster formation steps were suggested to explain the sluggish decomposition of TATB.

Research Area(s)

  • BTF, Reaction violence, TATB, Thermal decomposition

Citation Format(s)

Reaction violence difference revealed by reactive molecular dynamics : Comparison of the thermal decomposition of hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine and benzotrifuroxan. / Huang, Xiaona; Qiao, Zhiqiang; Dai, Xiaogan; Zhang, Kaili; Wen, Yushi; Li, Ming; Guo, Feng.

In: Chemical Physics Letters, Vol. 739, 136861, 01.2020.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review