恶二唑
表征(材料科学)
功能(生物学)
材料科学
量子化学
能量密度
灵敏度(控制系统)
计算机科学
组合化学
纳米技术
化学
工程物理
电子工程
工程类
有机化学
分子
进化生物学
生物
作者
Roman Tsyshevsky,Philip F. Pagoria,Maoxi Zhang,Ana Racoveanu,Damon A. Parrish,Alexander Smirnov,Maija M. Kuklja
标识
DOI:10.1021/acs.jpcc.7b07584
摘要
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.
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