Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations  

作　　者：胡帼杰 曹炳阳 李元伟 

机构地区：[1]KeyLaboratoryforThermalScienceandPowerEngineeringofMinistryofEducation,DepartmentofEngineeringMechanics,TsinghuaUniversity,Beijing100084

出　　处：《Chinese Physics Letters》2014年第8期119-122,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 51322603, 51136001 and 51356001, the Program for New Century Excellent Talents in University, the Science Fund for Creative Research Groups under Grant No 51321002, and the Initiative Scientific Research Program of Tsinghua University.

摘　　要：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.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.

分 类 号：TQ325.12[化学工程—合成树脂塑料工业] TG111.4[金属学及工艺—物理冶金]