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

作者：Tsyshevsky Roman; Pagoria Philip; Zhang Maoxi; Racoveanu Ana; Parrish Damon A; Smirnov Aleksandr S; Kuklja Maija M^*

来源：Journal of Physical Chemistry C, 2017, 121(43): 23853-23864.

DOI：10.1021/acs.jpcc.7b07584

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.

• 出版日期2017-11-2