Theoretical study of BTF/TNA cocrystal： Effects of hydrostatic pressure and temperature

Cocrystallization is a promising technique for the design and preparation of new explosives, and the stability of cocrystal is highly concerned by the researchers. In order to make a better understanding of the behavior of cocrystal under the extreme conditions, DFF （density functional theory） calcu...

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Bibliographic Details
Published inDefence Technology（防务技术） Vol. 11; no. 2; pp. 132 - 139
Main Authors Chen, Peng-yuan, Zhang, Lin, Zhu, Shun-guan, Cheng, Guang-bin
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.06.2015
School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
KeAi Communications Co., Ltd
Subjects
BTF
BTF/TNA
Cocrystal
Crystal structure
DFT
High pressure
TNA
共结晶
分子动力学
密度泛函理论
模拟计算
温度
静水压力
DFT
Cocrystal
BTF/TNA
High pressure
Crystal structure
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Summary:Cocrystallization is a promising technique for the design and preparation of new explosives, and the stability of cocrystal is highly concerned by the researchers. In order to make a better understanding of the behavior of cocrystal under the extreme conditions, DFF （density functional theory） calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF （benzotrifuroxan）/TNA （2,4,6-trinitroaniline）. When the hydrostatic pressure is applied, the lattice constants, volume, density and total energy change gradually except at the pressures of 40 GPa and 79-83 GPa. It is noteworthy that new chemical bonds form when the pressure is up to 83 GPa. The band gap of the cocrystal becomes smaller when the pressure is applied, and finally the cocrystal shows a characteristic of metal. The mechanical property of cocrystal is calculated by MD （molecular dynamics） simulation. The results show that the cocrystal has a better ductibility at low temperature, and has the best tenacity at 295 K.
Bibliography:10-1165/TJ
Cocrystal; BTFfFNA; DFT; High pressure; Crystal structure
Cocrystallization is a promising technique for the design and preparation of new explosives, and the stability of cocrystal is highly concerned by the researchers. In order to make a better understanding of the behavior of cocrystal under the extreme conditions, DFF （density functional theory） calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF （benzotrifuroxan）/TNA （2,4,6-trinitroaniline）. When the hydrostatic pressure is applied, the lattice constants, volume, density and total energy change gradually except at the pressures of 40 GPa and 79-83 GPa. It is noteworthy that new chemical bonds form when the pressure is up to 83 GPa. The band gap of the cocrystal becomes smaller when the pressure is applied, and finally the cocrystal shows a characteristic of metal. The mechanical property of cocrystal is calculated by MD （molecular dynamics） simulation. The results show that the cocrystal has a better ductibility at low temperature, and has the best tenacity at 295 K.
ISSN:2214-9147
2214-9147
DOI:10.1016/j.dt.2015.01.003