Molecular Dynamics Simulation of Graphene/n-Octadecane Composite Phase Change Material on Cu Nano-surface

In this work, Cu surface and amorphous n-octadecane composite system and Cu surface and graphene/n-octadecane composite system were constructed. By performing MD simulation, the microscopic behavior and interaction mechanism of alkane molecules in the system will be examined. The results may provide a microscopic mechanism explanation for the enhancement of thermal conductivity of CPCM by carbon nanomaterials and metal nanomaterials.

本研究构建了铜表面与无定形正十八烷复合体系，以及铜表面与石墨烯/正十八烷复合体系。通过分子动力学（Molecular Dynamics）模拟，本研究将考察体系内烷烃分子的微观行为与相互作用机制。研究结果可为碳纳米材料与金属纳米材料提升复合相变材料（Composite Phase Change Material，CPCM）的导热系数提供微观机理解释。