超含能材料结构、性能和感度的数值模拟研究

由全氮物质构成的金属无机框架（MIF）是最有前景的超含能材料之一，有重要研究意义。MIF爆炸性能理论预测不准确、激光感度难以评估、热力学稳定机制不清晰、制备产率极低等问题是世界科技前沿热点和难点，对现有数值模拟技术和实验技术均提出新的挑战。本项目拟基于申请人团队研发的HASEM软件，研制MIF专用金属、卤族赝势，探索MIF爆轰产物的聚集状态与统计分布，研究光子吸收与化学键断裂的关联机理，通过算法研发和实验对标，解决MIF爆炸性质准确预测和激光感度理论评估的难题；拟基于申请人率先提出的“氮双芳香性”，探索全氮物质热力学稳定机制、化学反应规律和阳离子配位规则，为全氮物质高产额制备提供方案，为超含能MIF晶体结构设计提供理论准则。拟基于发展的HASEM软件开展高通量计算，从数值算法、机理认识和物性参数三个方面，为MIF超含能材料实验制备和工程应用提供理论指导，有望取得爆炸力学原创理论的重大突破。

The metal-inorganic framework (MIF) composed of all-nitrogen substances is one of the most promising ultra-energetic materials and has important research significance. Energetic MIF is confronting the problems of inaccurate theoretical prediction of explosive performance, difficulty in laser sensitivity evaluation, unclear stabilization mechanism and extremely low production yield. All these are hotspots and difficulties in the world’s frontiers of science and technology, which pose major challenges to experimental technology and numerical simulation technology. This project intends to develop metal and halogen pseudopotentials specialized for MIF, explore aggregation state and statistical distribution of MIF detonation products, study interrelated mechanism of photon absorption and chemical bond breaking, develop algorithm and perform experimental benchmarking, on the basis of the HASEM-an atomistic simulation software dedicated to energetic materials developed by the applicant team, in order to solve the problems of accurate prediction of explosive performance of MIF and theoretical evaluation of its laser sensitivity. This project intends to explore the thermodynamic stability mechanism, chemical reaction mechanism and cation coordination rules of the all-nitrogen matters, based on the concept of "nitrogen double aromaticity" proposed by the applicant, in order to provide solution for high-yield preparation of all-nitrogen substances and theorical guidelines for the design of MIF crystal structures. This project intends to perform high-throughput calculations, provide theoretical guidance for the experimental preparation and engineering application of super EMs from the aspects of numerical algorithm, mechanism understanding, and physical property parameters, and is expected to make a breakthrough in the original theory of explosive mechanics.