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通过大规模数据库搜索加速零氧平衡笼状含能材料的分子设计

Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database Search.

作者信息

Wen Linyuan, Yu Tao, Lai Weipeng, Shi Jinwen, Liu Maochang, Liu Yingzhe, Wang Bozhou

机构信息

State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an 710065, P. R. China.

International Research Center for Renewable Energy, State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, P. R. China.

出版信息

J Phys Chem Lett. 2021 Dec 2;12(47):11591-11597. doi: 10.1021/acs.jpclett.1c03728. Epub 2021 Nov 23.

DOI:10.1021/acs.jpclett.1c03728
PMID:34812642
Abstract

Domain-related knowledge promoted high-throughput cage scaffold screening from the ZINC15 database containing over 130 000 scaffolds and cooperated with combinatorial design to alleviate the lack of cage energetic materials. A dozen candidates were discovered that show excellent energy and safety performance, confirming the effectiveness of our strategy.

摘要

领域相关知识推动了从包含超过13万个支架的ZINC15数据库中进行高通量笼状支架筛选，并与组合设计相结合，以缓解笼状含能材料的短缺问题。发现了十几个具有优异能量和安全性能的候选物，证实了我们策略的有效性。

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