Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan : a ReaxFF based sequential molecular dynamics simulation

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

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Author(s)

  • Xuefeng Zhao
  • Xinping Long
  • Xiaogan Dai
  • Ming Li
  • Feng Guo
  • Zhiqiang Qiao
  • Yushi Wen

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)5154-5162
Journal / PublicationPhysical Chemistry Chemical Physics
Volume22
Issue number9
Online published22 Jan 2020
Publication statusPublished - 7 Mar 2020

Abstract

Carbon rich clusters are usually found after the detonation of explosives, which greatly hinder their further decomposition into small molecules. A comparison study of thermal decomposition and clusters formation between 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and benzotrifuroxan (BTF) crystals was conducted to uncover the mechanisms behind their distinct differences in sensitivity and reaction violence, which has not been investigated in detail. The simulations of heating at 3500 K, then expansion and cooling were conducted through reactive molecular dynamics using the ReaxFF-lg force field. As a result, the initial low decay rate indicates that TATB is more stable than BTF under high temperatures, while once ignited it decays faster than BTF. Nevertheless, BTF decomposes more completely with a higher potential energy release, a greater amount of final products, and higher reaction frequencies, and shows higher reaction violence than TATB. More and heavier clusters occur in TATB crystals compared with those in BTF. Large clusters form during the heating process and then partly dissociate during expansion and cooling. A faster cooling rate facilitates larger clusters formation. Graphitic geometries as well as carbon rings and carbon chains are common in the stable clusters. Besides, further simulations show that a lower heating temperature facilitates larger clusters formation both in TATB and BTF. Our results are expected to deepen the insight into the mechanisms of carbon clusters formation and the different performances of TATB and BTF.

Research Area(s)

  • REACTIVE FORCE-FIELD, FUNCTIONALIZED GRAPHENE SHEETS, HOT-SPOT FORMATION, NITROMETHANE, DETONATION, EXPLOSIVES, INITIATION, EVOLUTION, CRYSTALS, HMX

Citation Format(s)

Comparison study of carbon clusters formation during thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene and benzotrifuroxan : a ReaxFF based sequential molecular dynamics simulation. / Huang, Xiaona; Zhao, Xuefeng; Long, Xinping; Dai, Xiaogan; Zhang, Kaili; Li, Ming; Guo, Feng; Qiao, Zhiqiang; Wen, Yushi.

In: Physical Chemistry Chemical Physics, Vol. 22, No. 9, 07.03.2020, p. 5154-5162.

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