Computer modelling of the thermal conductivity of polymer systems

对超高相对分子质量聚乙烯(UHMWPE)等聚合物的导热系数进行了实验研究。根据聚合物的拉伸倍数，热性能可以从非常强的绝缘体到几乎类似金属的导热值。在本项目中，通过长时间尺度的分子动力学模拟来研究热导率与聚合物体系(如UHMWPE)性能的关系。我们将研究聚合物结构(链长、结晶度、拉伸比)对导热系数的影响。总体目标是了解控制聚合物热性能的微观和介观结构，并使我们能够针对特定应用优化聚合物系统的性能。

The thermal conductivity of polymers, for example, ultra-high molecular weight polyethylene (UHMWPE), has been investigated experimentally. Depending on the draw ratio of the polymer, the thermal properties can vary from a very strong insulator to almost metallic-like values of thermal conductivity.In this project, long timescale molecular dynamics simulation to investigate the dependence of thermal conductivity on properties of polymeric systems such as UHMWPE. We will investigate the effect of polymer structures (chain length, degree of crystallinity, draw ratio) on thermal conductivity. The overall aim is to understand the microscopic and mesoscopic structures which control the thermal properties of the polymer, and allow us to optimise the properties of polymeric systems for specific applications.