The effects of computational time parameter in the thermal conductivity of single-walled carbon nanotubes by molecular dynamics simulation

In this work was investigated the thermal conductivity λ of single-walled carbon nanotube (SWCNT), using the different empirical potentials: Tersoff, REBO and AIREBO. The Green-Kubo's equation was used to calculate λ through the Equilibrium Molecular Dynamics (EMD). The results were compared with SWCNT thermal conductivity reported in the literature using different methods and potentials. Through this investigation was possible to elucidate one possible reason for the huge difference of results for the SWCNT thermal conductivity reported in the literature. It has been shown that, for all the empirical potentials tested, the λ convergence was achieved when an appropriate choice of equilibrium time and simulation time was made. No significant change in λ was observed when different empirical potentials were used with adequate computational time parameters.