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Chin. Phys. B, 2014, Vol. 23(4): 046501    DOI: 10.1088/1674-1056/23/4/046501

Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

Guo Fenga b c, Zhang Hongd, Hu Hai-Quana b, Cheng Xin-Luc
a School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
b Shandong Provincial Key Laboratory of Optical Communication Science and Technology, Liaocheng 252000, China;
c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
d School of Physical Science & Technology, Sichuan University, Chengdu 610065, China
Abstract  To probe the behavior of hydrogen bonds in solid energetic materials, we conduct ReaxFF and SCC-DFTB molecular dynamics simulations of crystalline TATB, RDX, and DATB. By comparing the intra-and inter-molecular hydrogen bonding rates, we find that the crystal structures are stabilized by inter-molecular hydrogen bond networks. Under high-pressure, the inter-and intra-molecular hydrogen bonds in solid TATB and DATB are nearly equivalent. The hydrogen bonds in solid TATB and DATB are much shorter than in solid RDX, which suggests strong hydrogen bond interactions existing in these energetic materials. Stretching of the C-H bond is observed in solid RDX, which may lead to further decomposition and even detonation.
Keywords:  hydrogen bond      TATB      RDX      DATB      ReaxFF      energetic materials  
Received:  23 March 2013      Revised:  29 October 2013      Accepted manuscript online: 
PACS:  65.40.-b (Thermal properties of crystalline solids)  
  82.20.Wt (Computational modeling; simulation)  
  82.30.-b (Specific chemical reactions; reaction mechanisms)  
  82.30.Rs (Hydrogen bonding, hydrophilic effects)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11176020) and the Fund from the China Academy of Engineering Physics, China (Grant No. 2011A0302014).
Corresponding Authors:  Guo Feng     E-mail:
About author:  65.40.-b; 82.20.Wt; 82.30.-b; 82.30.Rs

Cite this article: 

Guo Feng, Zhang Hong, Hu Hai-Quan, Cheng Xin-Lu Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures 2014 Chin. Phys. B 23 046501

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