Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations
HU Guo-Jie, CAO Bing-Yang**, LI Yuan-Wei
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084
Abstract:Research on the thermal conduction in a single polymer chain is significant for the improvement of the thermal property of bulk polymer materials. We calculate the thermal conductivity of a single polyethylene (PE) chain by using both the Green–Kubo approach and a nonequilibrium molecular dynamics simulation method. The results suggest that the thermal conductivity of an individual polymer chain is very high although bulk PE is a thermal insulator, even divergent in our case. Moreover, the thermal conductivity of PE chains is observed to increase with the chain length.
. [J]. 中国物理快报, 2014, 31(08): 86501-086501.
HU Guo-Jie, CAO Bing-Yang, LI Yuan-Wei. Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations. Chin. Phys. Lett., 2014, 31(08): 86501-086501.