Efficient design on the molecular and crystal levels is an urgent need to accelerate the development of energetic materials (EMs), and the performance analysis of microstructures is the most important thing in the research and design of EMs. Although molecular simulation methods are widely used in various research fields, there are few comprehensive reviews on analytical techniques. It is urgent to understand the basic principles of various analytical methods in the research of EMs. In this article, the characterization/analysis methods in quantum mechanics and molecular mechanics simulation technology are summarized, and their applications in the field of EMs are listed. At the molecular level, energy, composition, geometric structure, and electronic structure are all related to macroscopic properties, and most of them have been widely used as variables in numerical models to predict and compare the properties of EMs. In addition, this paper emphasizes that the correlation between theoretical calculation and confirmatory experiment needs to be further verified because the current experimental characterization can also be dealt with by molecular simulation, which is helpful to the popularization and application of theoretical research.

中文翻译：

---

分子模拟分析技术及其在含能材料中的应用


分子和晶体水平的高效设计是加速含能材料 （EMs） 发展的迫切需求，而微观结构的性能分析是含能材料研究和设计中最重要的事情。尽管分子模拟方法在各种研究领域中得到广泛应用，但对分析技术的全面综述很少。在EMs研究中，亟需了解各种分析方法的基本原理。本文总结了量子力学中的表征/分析方法和分子力学模拟技术，并列出了它们在 EMs 领域的应用。在分子水平上，能量、组成、几何结构和电子结构都与宏观性质有关，其中大多数已被广泛用作数值模型中的变量来预测和比较 EMs 的性质。此外，本文强调理论计算与验证实验之间的相关性有待进一步验证，因为目前的实验表征也可以通过分子模拟来处理，有助于理论研究的推广和应用。