• 文献标题:   Non-equilibrium molecular dynamics study on radial thermal conductivity and thermal rectification of graphene
  • 文献类型:   Article
  • 作  者:   YOUSEFI F, SHAVIKLOO M, MOHAMMADI M
  • 作者关键词:   molecular dynamic, thermal conductivity, thermal rectification, graphene
  • 出版物名称:   MOLECULAR SIMULATION
  • ISSN:   0892-7022 EI 1029-0435
  • 通讯作者地址:   Univ Zanjan
  • 被引频次:   9
  • DOI:   10.1080/08927022.2019.1578354
  • 出版年:   2019

▎ 摘  要

In the present study, the radial thermal rectification and thermal conductivity of the graphene were investigated by non-equilibrium molecular dynamics simulation and then corrected by quantum correction to make it closer to the fact. The Optimised three-body Tersoff potential is employed in order to simulate the interactions between the carbon atoms in the graphene sheet. A circular region in the centre and the one at the graphene edge are selected as hot and cold bath to generate radial temperature gradient. It is observed that the heat current passes through radially inward direction than outward with the same temperature gradient and hence there is a radial thermal rectification in graphene. Also, temperature distribution and heat flux are theoretically introduced as a function of distance from the graphene centre and then it is confirmed by the molecular dynamics simulation data. Finally, the influence of temperature gradient and size of graphene on radial thermal rectification and the impact of size on the radial thermal conductivity is investigated.