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...

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Fast Reacting Nano-Composite Energetic Materials: Synthesis and Combustion Characterization Report Title Energetic composites are mixtures of solid fuel and oxidizer particles that when combined offer higher calorific output than monomolecular explosives. The composites traditionally deliver energy as diffusion limited reactions and thus their power available from reaction is much smaller than ...

For large-scale atomistic simulations involving chemical reactions to study nanostructured energeticmaterials, we have designed linear-scaling molecular dynamics algorithms: 1) first-principles-based fast reactive force field molecular dynamics, and 2) embedded divide-and-conquer density functional theory on adaptive multigrids for quantum-mechanical molecular dynamics. These algorithms have ac...

The use of chip-scale calorimeters for research and development has increased during the last two decades. The high sensitivity of these devices allows their use for characterization of very small amounts of sample. However, the potential for using them for screening of highly energetic materials (i.e., explosives) has not been fully explored. In this paper, we present the design aspects of two...

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...

Imidazole, pyrazole, 1,2,3-triazole-, 1,2,4-triazole-, and tetrazole-based energetic materials are theoretically investigated by employing density functional theory (DFT). Heats of formation (ΔfH(0)'s) for the studied compounds (298 K) in the gas phase are determined at the B3P86/6-311G (d, p) theory level through isodesmic reactions. The bond dissociation energies (BDEs) corresponding to NO2, ...