Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB)

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

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Author(s)

  • Feng Guo
  • Kuiguang Yao
  • Zhipeng Lu
  • Yu Ma
  • Yushi Wen
  • Xiaogan Dai
  • Ming Li
  • Xinping Long

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)11956-11966
Journal / PublicationPhysical Chemistry Chemical Physics
Volume22
Issue number21
Online published7 Apr 2020
Publication statusPublished - 7 Jun 2020

Abstract

The orientation dependence of shock sensitivity in high explosive crystals was explored in this study. As a widely used wood explosive, 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB) is insensitive to thermal ignition and mechanical impact. Its typical anisotropic crystal structure suggests anisotropic shock sensitivity. Shockwaves were applied to an incised TATB crystal along three orthogonal directions using the multiscale shock technique (MSST) combined with the ReaxFF method to study the origin of anisotropic shock sensitivity. The physical and chemical responses of the TATB crystal during shock were investigated. The results show that the temperature, stress, volume compressibility, and decomposition rate of TATB are strongly dependent on the shockwave direction. In other words, the sensitivity of TATB to mechanical shock is strongly dependent on the crystal orientation. TATB is relatively sensitive along the directions parallel to the (001) crystal plane (X and Y directions) and is highly insensitive along the [001] direction (Z direction). We calculated the energy of intermolecular hydrogen bonds and the elastic constants of the TATB crystal using ab initio simulations, which also show anisotropy. We found that the unique structure of intermolecular hydrogen bonds and the difference in temperature rise induced by orientation-related compressibility are primarily responsible for the anisotropic shock wave sensitivity.

Citation Format(s)

Anisotropic hydrogen bond structures and orientation dependence of shock sensitivity in crystalline 1,3,5-tri-amino-2,4,6-tri-nitrobenzene (TATB). / Huang, Xiaona; Guo, Feng; Yao, Kuiguang; Lu, Zhipeng; Ma, Yu; Wen, Yushi; Dai, Xiaogan; Li, Ming; Long, Xinping.

In: Physical Chemistry Chemical Physics, Vol. 22, No. 21, 07.06.2020, p. 11956-11966.

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