CNT网络/Polymer复合材料力学性能的多尺度数值模拟研究

As a new material, CNT enhanced polymer composite has its potential applications in the fields of energy, freshwater, aerospace industry etc. However, its mechanical properties cannot meet the requirement of these fields. Academician Xie et al. proposed a new concept of the composite enhanced by continuous CNT networks, in which the true potential of CNTs can be realized and the problem confronted would be tackled thoroughly. How to design and optimize the structure of CNT networks to get an optimal macroscopic mechanical properties of composite is still an open question and further investigations are needed. In this project, we plan to investigate the relationship between the complex microstructure and macroscopic mechanical properties of this new composte, including the continuous CNT networks, its interaction with the polymer matrix and the interfacial layer etc. The aim of this project is to unveil the relationship between the microstructure and the macroscopic mechanical properties of the composite, and to provide a theoretical guidance for the design of the new CNT based composite.

作为一种新型材料,碳纳米管增强聚合物复合材料在能源、淡水、航空航天等领域有着重要的应用前景,但其力学性能却远低于人们的预期。解思深院士等人提出了一种连续碳管网络增强复合材料的新概念,能充分发挥碳管潜能,有望彻底解决复合材料力学性能差的问题。如何优化设计碳管网络结构进而获得最优的复合材料宏观力学性能,仍需深入研究。本项目拟运用全原子、粗粒化多尺度模拟方法对该类新型复合材料的微观结构与宏观力学性能的相互关联开展系统深入的研究,包括连续碳管网络的微观结构、碳管网络与基体的相互作用、聚合物界面层等方面。力图揭示该类复合材料的微观结构与宏观力学性能之间的相互关系,为设计新型碳管复合材料提供理论指导。

最近几年，先进的碳管/石墨烯高分子聚合体材料在能源、环境、生物医学等领域展现出广阔的应用前景。但是该类材料的宏观力学性能与其复杂的微观结构之间的关系还没有获得很好的理解，包括多孔的碳管网络结构本身、碳管网络结构与高分子之间的缠结、石墨烯泡沫的结构特征及其演化规律等，这极大的限制了该类新材料的开发和使用。本项目通过全原子以及粗粒化分子动力学模拟方法对碳管网络结构、碳管网络与高分子复合结构以及石墨烯泡沫材料的结构性能关系进行了系统的研究，揭示了：1）强交联对碳管网络材料的调控机制；2）碳管间的缠结对碳管高分子复合材料的刚度、强度的增强机制；3）石墨烯泡沫材料在拉伸、压缩载荷下的微结构演化规律；4）片层厚度对石墨烯泡沫材料导电率的调控机制；5）石墨烯泡沫材料三种典型的能量耗散机制。本项目对碳管网络材料、碳管橡胶复合材料、石墨烯泡沫材料等新型纳米材料的设计具有很好指导作用。