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Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions
journal contribution
posted on 2017-10-02, 00:00 authored by Roman Tsyshevsky, Philip Pagoria, Aleksandr S. Smirnov, Maija M. KukljaWe
have proposed a holistic approach to design novel energetic
materials by bridging synthesis, experimental characterization, computational
modeling, and validation. Multiscale computational modeling that combines
first-principles calculations, analytical theory, and empirical statistical
analysis served to further advance the proposed methodology. The established
materials design guiding principles led to development of a set of
new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved
variations of the heterocyclic energetics and are predicted to be
superior to the existing conventional energetic materials. Molecular
mechanisms of the enhanced performance and sensitivity of the proposed
energetic materials as a function of their chemical composition and
structure are discussed.