Search for promising heterocyclic high energy density materials: A holistic approach for design of novel energetic materials*

Simple heterocyclic molecules with a five- or six-atom ring, functioning as a backbone preparatory compound, offer a large number of options for the synthesis of promising energetic materials. Despite many remarkable successes with synthesized compounds, the search for new energetics remains intuitive because of insufficient information on clear correlations between the structure of the material, its performance and sensitivity. We propose a comprehensive multilevel approach to design novel energetic materials which links an intensive analysis of data on existing materials, synthesis, experimental measurements and characterization, computational modeling, and validation. We demonstrate how this approach can be used for design of new heterocyclic oxadiazole-based energetic materials. We also show how multiscale computational modeling that combines first principles calculations, analytical theory, and empirical statistical analysis serves to investigate the structure-stability-performance relationship and design new energetic materials with tailored properties.