›› 2014, Vol. 23 ›› Issue (9): 96501-096501.doi: 10.1088/1674-1056/23/9/096501

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Thermal conductivity of multi-walled carbon nanotubes：Molecular dynamics simulations

胡帼杰, 曹炳阳   

  1. Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2014-01-17 修回日期:2014-02-21 出版日期:2014-09-15 发布日期:2014-09-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51322603, 51136001, and 51356001), the Program for New Century Excellent Talents in University, Science Fund for Creative Research Groups of China (Grant No. 51321002), and the Initiative Scientific Research Program of Tsinghua University, China.

Thermal conductivity of multi-walled carbon nanotubes：Molecular dynamics simulations

Hu Guo-Jie (胡帼杰), Cao Bing-Yang (曹炳阳)   

  1. Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
  • Received:2014-01-17 Revised:2014-02-21 Online:2014-09-15 Published:2014-09-15
  • Contact: Cao Bing-Yang E-mail:caoby@tsinghua.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51322603, 51136001, and 51356001), the Program for New Century Excellent Talents in University, Science Fund for Creative Research Groups of China (Grant No. 51321002), and the Initiative Scientific Research Program of Tsinghua University, China.

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摘要： Heat conduction in single-walled carbon nanotubes (SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes (MWCNTs). The thermal conductivities of the double-walled carbon nanotubes (DWCNTs) with two different temperature control methods are studied by using molecular dynamics (MD) simulations. One case is that the heat baths (HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter-wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.

关键词: multi-walled carbon nanotubes, thermal conductivity, temperature control method, molecular dynamics simulation

Abstract: Heat conduction in single-walled carbon nanotubes (SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes (MWCNTs). The thermal conductivities of the double-walled carbon nanotubes (DWCNTs) with two different temperature control methods are studied by using molecular dynamics (MD) simulations. One case is that the heat baths (HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the inter-wall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently. This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.

Key words: multi-walled carbon nanotubes, thermal conductivity, temperature control method, molecular dynamics simulation

中图分类号:  (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

  • 65.80.-g
65.80.Ck (Thermal properties of graphene) 68.90.+g (Other topics in structure, and nonelectronic properties of surfaces and interfaces; thin films and low-dimensional structures)