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Thermal conduction of carbon nanotubes using molecular dynamics

Zhenhua Yao·Jian-Sheng Wang·Baowen Li·Gui-Rong Liu
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Abstract

The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low frequency vibration modes exist in longer CNTs, and they effectively contribute to the divergence of thermal conductance.

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Zhenhua Yao, Jian-Sheng Wang, Baowen Li, Gui-Rong Liu. 2004-02-25. Thermal conduction of carbon nanotubes using molecular dynamics. https://doi.org/10.1103/physrevb.71.085417

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