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

作　　者：郭峰 张红 胡海泉 程新路 

机构地区：[1]School of Physical Science and Information Technology, Liaocheng University [2]Shandong Provincial Key Laboratory of Optical Communication Science and Technology [3]Institute of Atomic and Molecular Physics, Sichuan University [4]School of Physical Science & Technology, Sichuan University

出　　处：《Chinese Physics B》2014年第4期458-464,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11176020);the Fund from the China Academy of Engineering Physics,China(Grant No.2011A0302014)

摘　　要：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 bond- ing 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.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 bond- ing 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.

关 键 词：hydrogen bond TATB RDX DATB REAXFF energetic materials 

分 类 号：O561[理学—原子与分子物理]