Molecular Dynamics Simulations of Heat Transfer of Carbon Nanotubes

Several heat transfer problems related to single-walled carbon nanotubes (SWNTs) are considered using molecular dynamics (MD) simulations. The Brenner potential [1] with the simplified form [2] is employed as the potential function between carbon and carbon within a nanotube. MD simulations of thermal conductivity along a nanotube, isotope effect in longitudinal thermal conductivity, and thermal boundary resistance in a junction of nanotubes are reviewed. Then, the heat transfer from an SWNT to various surrounding materials is simulated by MD simulations. Heat transfers between nanotubes in a bundle of nanotubes and between a nanotube and water are considered. The heat transfer rate can be well expressed by employing the thermal boundary resistance (TBR). The value of thermal boundary resistance is compared for nanotube-junction, bundle, and water-nanotubes cases.