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 journal › peer-review
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Original language | English |
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Pages (from-to) | 11956-11966 |
Journal / Publication | Physical Chemistry Chemical Physics |
Volume | 22 |
Issue number | 21 |
Online published | 7 Apr 2020 |
Publication status | Published - 7 Jun 2020 |
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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 journal › peer-review