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Molecular dynamics simulation of the thermal conductivity of nanotube

Xin-Gang Liang
Tsinghua University,Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Engineering Mechanics

Lin Sun
Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China

Bo Shi
School of Energy and Power Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing


The radial thermal conductivity of an Ar-type nanotube is investigated using non-equilibrium molecular dynamics with Lennard-Jones potential. The radial thermal conductivity of the nanotube beneath Debye temperature depends on the system average temperature and the diameter or the tube wall thickness. The variations of conductivity with temperature and size are due to the size effects and the phonons umklapp scattering. A novel phenomenon is observed that the thermal conductivity along the radial direction varies with the heat flux direction when the heat flux direction is reversed under the same system average temperature and size. The discussion of mechanisms includes several aspects, such as phonon wavevector, thermal accommodation coefficient, etc. If this dependence of thermal conductivity on heat flux direction can be approved we can design thermal diode that may have wide application in engineering.

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