Thermal conduction of carbon nanotubes using molecular dynamics

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.

15 pages, 6 figures, submitted to Physical Review B

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• How to Improve The Accuracy of Equilibrium Molecular Dynamics For Computation of Thermal Conductivity?
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• Non-Fourier heat transport in nanosystems
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• Applications of the Generalised Langevin Equation: towards a realistic description of the baths
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• Heat current fluctuations and anomalous transport in low dimensional carbon lattices
• A Symmetry Property of Momentum Distribution Functions in the Nonequilibrium Steady State of Lattice Thermal Conduction
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