石墨烯泡沫材料微观变形机制及其力电性能调控机理的数值模拟研究

石墨烯泡沫材料是一类由大量石墨烯片聚合而成的新型纳米多孔材料，具有低密度、超弹性和高电导率等一系列出色性能，在环境保护、能量存储和柔性电子器件等领域具有重要的应用前景。然而，这些优异性能的微观形成机制以及优化调控机理仍是进一步研究此类新材料所面临的关键科学问题。本项目拟通过第一性原理计算、全原子以及粗粒化分子动力学模拟方法，结合适当的理论建模手段，研究石墨烯泡沫材料的微结构演化、力电性能耦合以及异质颗粒修饰三个方面的基础问题，揭示微结构特征与其宏观力学和电学性能的物理关联，探索异质颗粒调控宏观物理性能的优化设计方法。本项目的成果为提升和优化石墨烯泡沫材料的物理力学性能提供科学依据，为此类新型材料的应用提供理论指导。

Graphene foam material, as a new kind of nano-porous material assembled by a large number of graphene flakes, possesses a series of excellent properties of super-low density, super-elasticity and good electrical conductivity, etc. These combined properties enable graphene foams many potential applications in environmental conservation, energy storage and flexible electronics, etc. However, the mechanisms of the microscopic formation, optimization and regulation of these properties are still elusive up to now, which is the key scientific problem to further study of this new material. In this project, we combine the first principle calculation, full-atom and coarse-grained molecular dynamic simulations and theoretical modelling methods to study the microstructural evolution, the coupling of mechanical-electrical properties and the effect of heterogeneous particles to unveil the relationship between microstructures and macroscopic mechanical and electrical properties, and to explore the regulation method using foreign particles. The results of this project will provide scientific guidances for upgrading and optimizing the properties of graphene foams and give theoretical basis for their wide applications.