含能化合物量子化学数据库的设计及应用  

Quantum Chemistry Database of Energetic Compounds:Design and Application

作　　者：黄鑫[1] 张朝阳[1] HUANG Xin;ZHANG Chao-yang(Institute of Chemical Materials,China Academy of Engineering Physics(CAEP),Mianyang 621999,China)

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621999

出　　处：《含能材料》2023年第10期1059-1067,共9页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(22173086)。

摘　　要：高精度计算水平下的量子化学数据对于含能化合物的设计、合成以及表征具有重要意义。因此,建立含能化合物量子化学数据库,收集含能化合物在高精度计算水平下的量子化学数据,既能够避免重复性的计算研究与资源消耗,也保证了数据质量以便进行深入分析及知识挖掘,进而获得可靠的含能化合物结构与性质的分析预测模型。本文总结并梳理近年来量子化学计算所获得的含能化合物关键性结构和性质数据种类、数据库与高通量虚拟筛选相结合的含能化合物分子设计进展;并从量子化学计算标准与数据模型的选择、数据库以及数据库管理系统的开发等角度,对含能化合物量子化学计算数据库的设计与应用进行了展望,包括:(1)明确基准计算方法与性质预测模型以产生本领域专用性的数据;(2)建立开放共享的数据库以实现与高通量虚拟筛选相结合;(3)开发数据库管理系统以实现查询、获取与知识挖掘,以期为含能化合物量子化学数据库的设计及实际应用提供有益的参考。Data derived from high-accuracy quantum-chemistry calculations plays a significant role in designing,synthesizing,and characterizing energetic compounds.Therefore,constructing a quantum-chemistry database of energetic compounds,which collects high-accuracy quantum-chemistry calculation data,can circumvent massive duplicated calculation research and resource consumption.In addition,such an approach guarantees the quality of data,facilitates in-depth analysis and data mining,and obtains reliable analytical and predictive models for the structures and properties of energetic compounds.This review summarized data related to critical structures and properties of energetic compounds from quantum-chemistry calculations and the development of molecular design using a database and high-throughput virtual screening technique.The design and application of the quantum-chemistry database of energetic compounds were envisioned,including(1)the establishment of calculation standards and prediction models to generate customized data in the field of energetic materials;(2)the construction of an open and shared database to join high-throughput virtual screening;and(3)the development of database management systems to realize data inquiry,acquisition,and data mining.It is hopeful to provide insights for the design and practical application of the quantum-chemistry database of energetic compounds.

关 键 词：含能化合物 量子化学计算 数据库 高通量 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]