环氧树脂及其复合材料交联结构和宏观性能的分子模拟研究与进展

分子模拟技术能够从原子尺度探究聚合物体系的反应机制和内部结构的微观参数，从而讨论对聚合物基复合材料的宏观性能等方面的影响因素。本文围绕环氧树脂基复合材料的材料体系设计和结构-性能的关联性研究，总结了当前国内外应用分子模拟技术针对环氧树脂基体交联网络结构、纳米粒子增强环氧树脂机制的研究结果。同时，介绍了国内外运用分子模拟方法，针对碳纤维/环氧树脂复合材料的微观界面及结构设计等科学问题开展研究的最新成果，并提出了分子模拟方法在高性能聚合物基复合材料未来发展中的指导意义和研究策略。

Molecular simulation research and development of cross-linked structure and macroscopic properties of epoxy resin and its composites

Molecular simulation technology can explore the reaction mechanism and the microscopic parameters of internal structure of polymer systems from the atomic scale to discuss the factors affecting the macroscopic properties of polymer composites. In this paper, the material system design and structure-performance correlation of epoxy resin matrix composites were studied. The current research of molecular simulation technology for the cross-linked network structure of epoxy resin and the mechanism of nanoparticle reinforced epoxy resin systems were summarized. The latest research results of scientific issues such as micro-interface and structural design of carbon fiber/epoxy composites were introduced, and the guiding significance and research strategy of molecular simulation methods in the future development of high-performance polymer matrix composites were proposed.