Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions

作者：Tsyshevsky Roman; Pagoria Philip; Smirnov Aleksandr S; Kuklja Maija M^*

来源：Journal of Physical Chemistry C, 2017, 121(43): 23865-23874.

DOI：10.1021/acs.jpcc.7b07585

We 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.

• 出版日期2017-11-2