碳纤维/树脂界面是先进复合材料极为重要的微结构，其组成和结构对复合材料性能起着至关重要的影响作用。有关界面研究已有很多，但从分子尺度上阐明碳纤维/树脂界面形成过程的扩散、反应机理，进行碳纤维/树脂界面调控，在国内外均未实现。这已成为目前复合材料领域最具挑战性的重大难题之一。本项目即针对这一关键，拟在申请者已有的模拟分析工作基础上，发展微观分子动力学与介观粒子动力学相结合的多尺度模拟方法，研究碳纤维/树脂界面在热/化学/力作用下的形成过程，揭示碳纤维上浆剂与树脂、固化剂分子间的扩散运动与化学交联反应的竞争协同机制，运用先进的界面微纳表征技术，对分子模拟结果进行验证；进而掌握工艺参数对碳纤维/树脂界面区化学组成、交联密度及其分布的影响规律，明晰影响碳纤维/树脂界面结构性能的材料和工艺主控因素，实现碳纤维/树脂界面调控，为充分发挥材料性能潜力奠定重要理论和实验基础。

The interphase of carbon fiber/resin is the very important microstructure of the advanced composites. Herein, the composition and the structure of the interphase play a key role in the composite properties. There are lots of studies on the interphase. However, elucidating the diffusion and reaction mechanism of the interphase formation at molecular scale, so as to control the carbon fiber/resin interphase is still one of the most chanllenging and major problems, which should be solved by the world composite Academia. In response to this key issue, this project aims to combine the microscopic and mesoscopic molecules dynamics into newly developed multiscale simulation method, on the basis of our former simulation and analysis work. The formation process of the carbon fiber/resin interphase, which is conducted in thermal/chemical/mechanical environments, will be investigated. The diffusion movements and the chemical crosslink reactions among the carbon fiber sizing agent, the resin, and the hardener molecules will be revealed, particularly the competition and synergetic mechanism in-between the two behaviors. The simulation results will be validated by advanced nano- and mirco- interphse characterization techniques. Subsequently, effect of process parameters on the interphase chemical compositions, the crosslink density and the distribution profiles will be analyzed. Then the predominant factors for the structure and properties of the carbon fiber/resin interphase region will be obtained, so as to realize the interphase control, which would lay important theoretical and experimental foundations to exploit the potential of the constituent materials properties.