Motivation It has been recognized by many within the energetic materials community that the use of nano-sized energetic particles can lead to substantial increases in overall performance and safety of energetic materials. Nano-sized energetic particles offer the potential of high heat release rates, increased combustion efficiencies, tailored burning rates, and reduced sensitivity. In order to ...

Polymorphism often occurs in energetic materials. Differences in the forms range from conformational changes in the molecule from one system to another, to conformational equivalents packing in different manners. These differences, whether drastic or subtle, can lead to substantial alterations in stability and performance. The authors recently reported on the crystal structures of five polymorp...

One route to high density and high performance energetic materials based on 1,2,4,5-tetrazine is the introduction of 2,4-di-N-oxide functionalities. Based on several examples and through theoretical analysis, the strategy of regioselective introduction of these moieties into 1,2,4,5-tetrazines has been developed. Using this methodology, various new tetrazine structures containing the N-oxide fu...

High-performance explosives: Tris(triazolo)benzene was synthesized and converted to its trinitro and trichloro derivatives (see scheme; R=NO(2), Cl). The heats of formation of this "high-nitrogen" compounds were calculated and combined with experimentally determined densities to determine detonation pressures and velocities. They exhibit high density, good thermal stability, high heats of forma...

A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...

Even though helium pycnometry is considered a very precise method of density determination, its use to analyse factors influencing crystal quality (e. g. solvent inclusions, amorphous states, defects…) limited due the unknown inherent accuracy method. Previous studies have attempted identify best possible pycnometry. However, no robust has been proposed validate even precision obtained. This me...