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Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide

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Abstract

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.

Theoretical insights into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide

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Acknowledgment

We gratefully acknowledge the National Key Laboratory of Applied Physics and Chemistry for financial support.

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Authors and Affiliations

  1. School of Chemical and Environmental Engineering, North University of China, Taiyuan, 030051, Shanxi, China

    Hong-fei Gao, Shu-hai Zhang, Fu-de Ren, Rui-jun Gou, Gang Han, Jing-bo Wu & Xiong Ding

  2. National Key Laboratory of Applied Physics and Chemistry, Xi’an, 710061, Shaanxi, China

    Hong-fei Gao

  3. Shaanxi Qinghua Vehicle Safety Systems Co., Ltd., Xi’an, 710025, Shaanxi, China

    Wen-hu Zhao

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  1. Hong-fei Gao
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Correspondence to Shu-hai Zhang.

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Gao, Hf., Zhang, Sh., Ren, Fd. et al. Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide. J Mol Model 22, 108 (2016). https://doi.org/10.1007/s00894-016-2973-5

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