Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes
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ORIGINAL PAPER
Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes Guo-Ying Zhang 1 & Ji-Min Han 1 & Li Yang 1
&
Tong-Lai Zhang 1
Received: 20 January 2019 / Accepted: 29 April 2019 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Research aimed at reducing the sensitivity of primary explosives with excellent ignition performance is of great significance for their practical application. In this work, we theoretically studied the effect of inserting the primary explosive copper azide (Cu(N3)2) into single-walled carbon nanotubes (SWCNTs) on the sensitivity of the explosive to changes in hydrostatic pressure. The electronic structure of Cu(N3)2 was found to be more sensitive to external pressure than lead azide, which is consistent with their experimental impact sensitivities. A composite of Cu(N3)2 molecules and SWCNTs (Cu(N3)2/CNTs) was prepared in which the components mainly interacted electrostatically and the Cu(N3)2 molecules formed semi-arc structures along the nanotube walls, rather than exhibiting their usual planar structure. The electrostatic potential and electronic structure of the composite indicate that it is more stable than crystalline Cu(N3)2. Notably, combining the Cu(N3)2 with the SWCNTs reduces the sensitivity of the Cu(N3)2 to external pressure, implying that carbon nanotubes can reduce the sensitivity of Cu(N3)2. This work should aid the development of highly efficient green primary explosives. Keywords Copper azide . Single-walled carbon nanotubes . Density functional theory
Introduction Primary explosives are special energetic materials that can shift from combusting to detonating instantly under a small external stimulus, and are widely used in various civil and military detonating devices [1]. Copper azide, Cu(N3)2, is an important primary explosive with high flame sensitivity and a powerful initiating ability [2, 3]. It can be used as an initial explosive in miniaturized explosive systems [4, 5] and is more environmentally acceptable than other primary explosives such as lead azide, which makes copper azide a potentially suitable “greener” replacement for those primary explosives. However, copper azide is extremely sensitive, so the production, storage, and Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04353-0) contains supplementary material, which is available to authorized users. * Li Yang [email protected] 1
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, People’s Republic of China
usage of this explosive incur significant risks of combustion and explosion, restricting its practical application. Chemical modification provides a way to tame the sensitivities of high-energy primary explosives. The functionalization of copper azide with a carbon nanomaterial is a promising strategy for improving its sensitivity because of the excellent electrical conductivity of nanoscale carbon frame
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