Journal of Physical Chemistry C
Journal of Physical Chemistry C
4 years ago

Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles

Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles
Damon A. Parrish, Maija M. Kuklja, Ana Racoveanu, Maoxi Zhang, Roman Tsyshevsky, Philip Pagoria, Aleksandr S. Smirnov
A methodology to design novel energetic materials by means of a holistic approach that links synthesis, experimental characterization, quantum-chemical modeling, and statistical empirical evaluation is proposed. An analysis of the revealed structure–property–function correlations in the LLM compound series (oxadiazole-based heterocyclic energetics), BNFF, BNFF-1, LLM-172, LLM-191, and LLM-192, led us to predict, obtain, and characterize a new member in the materials family, LLM-200, which exhibits attractive energetic characteristics compared to known conventional high energy density materials. While the applied strategy convincingly demonstrated feasibility of the end-to-end design of high energy density materials, there are certain limitations in parallel improvements of sensitivity and performance within a single compound.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07584

DOI: 10.1021/acs.jpcc.7b07584

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