Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide.
Multilayer-shaped compression and slide models were employed to investigate the complex sensitive mechanisms of cocrystal explosives in response to external mechanical stimuli. Here, density functional theory (DFT) calculations implementing the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) with the Tkatchenko-Scheffler (TS) dispersion correction were applied to a series of cocrystal explosives: diacetone diperoxide (DADP)/1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB), DADP/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) and DADP/1,3,5-triiodo-2,4,6-trinitrobenzene (TITNB). The results show that the GGA-PBE-TS method is suitable for calculating these cocrystal systems. Compression and slide models illustrate well the sensitive mechanism of layer-shaped cocrystals of DADP/TCTNB and DADP/TITNB, in accordance with the results from electrostatic potentials and free space per molecule in cocrystal lattice analyses. DADP/TCTNB and DADP/TBTNB prefer sliding along a diagonal direction on the a-c face and generating strong intermolecular repulsions, compared to DADP/TITNB, which slides parallel to the b-c face. The impact sensitivity of DADP/TBTNB is predicted to be the same as that of DADP/TCTNB, and the impact sensitivity of DADP/TBTNB may be slightly more insensitive than that of DADP and much more sensitive than that of TBTNB.
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.|National Key Laboratory of Applied Physics and Chemistry, Xi'an, 710061, Shaanxi, China.
Hong-fei
HF
Gao
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China. zsh93y@nuc.edu.cn.
Shu-hai
SH
Zhang
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
Fu-de
FD
Ren
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
Rui-jun
RJ
Gou
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
Gang
G
Han
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
Jing-bo
JB
Wu
School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
Xiong
X
Ding
Shaanxi Qinghua Vehicle Safety Systems Co., Ltd., Xi'an, 710025, Shaanxi, China.
Wen-hu
WH
Zhao
Cocrystal; Compression; DFT; Impact sensitivity; Slide