Abstract
Energetic material–graphene oxide (EM–GO) composites exhibit excellent thermal stability and insensitivity to mechanical stimuli. The interfacial interactions play an important role in affecting the structural and electrical properties of EM–GO composites. FOX-7 crystal with a wave-shaped layer structure is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7–GO composites. Here, we conducted a systematic investigation on FOX-7–GO composites by dispersion-corrected density functional approach. Our results revealed that there exists relatively strong interaction in the FOX-7–GO interface, which stems from the synergistic effect of interfacial charge transfer and hydrogen bonds. The electronic structure analyses demonstrated that GO can hybridize with FOX-7 to reduce charge accumulation on the FOX-7 surface. These theoretical results are useful for clarifying the interfacial effects on the sensitivity of FOX-7–GO composites.
Highlights
Energetic materials (EMs) have attracted great research attention for several decades due to their broad range of both military and civilian applications [1,2]
Using nonequilibrium reactive molecular dynamics, Lee et al studied the explosion dynamics of nitromethane confined in a carbon nanotube nanocontainer, which provided some new insights into nanoscale explosions [22]
We present a systematic exploration of the interfacial interaction between a FOX-7 monolayer and graphene oxide (GO) monolayer with different oxygenic functional groups, as well as the structural and electrical properties thereof
Summary
Energetic materials (EMs) have attracted great research attention for several decades due to their broad range of both military and civilian applications [1,2]. Exploration of new EMs with low sensitivity and high thermal stability is very important and meaningful to improve their performance, as well as their safety in transport and storage. Using nonequilibrium reactive molecular dynamics, Lee et al studied the explosion dynamics of nitromethane confined in a carbon nanotube nanocontainer, which provided some new insights into nanoscale explosions [22] All these previous studies have provided important information concerning the thermal stability, desensitizing effect, and thermal decomposition mechanism of EM–CM, especially EM–GO composites via coating or encapsulation methods. FOX-7 crystal has a wave-shaped layer structure, in which hydrogen bonds and van der Waals interactions dominate the interlayer interactions It is an ideal prototype system for matching with oxygen-rich GO monolayers to form FOX-7–GO composites. Our results might can offer references with which to assess the desensitizing effect of GO on FOX-7 and other energetic material particle surfaces
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