Thermal Conductivity of Carbon Nanotubes Based on Reverse Non-Equilibrium Molecular Dynamics-Size Effect

Abstract

The thermal conductivity of carbon nanotubes (CNTs) estimated from molecular dynamics (MD) simulations has predicted a wide range of conductivity values. These variations are either attributed to different lengths, and chiralities of the nanotubes. To understand and develop efficient composite systems with the desired thermal characteristics; it is necessary to estimate the accurate thermal transport properties by considering the size parameters of the nanoparticles. It is seen that there is a high degree of variance of the dimensions of the nanotubes in nature and thus the accurate estimation of the nanotube size parameters needs to be carried out. In this work, the thermal conductivities of the nanotubes are determined using LAMMPS with AIREBO potential using the Reverse Non-Equilibrium Molecular Dynamics (RNEMD) approach. In RNEMD a constant amount of heat is added to and removed from the hot and cold junctions and the resulting temperature gradient is measured. The preliminary results indicate the variation of thermal conductivities of the nanotube with the length of the nanotube. To address the variation in the length and chirality, a probabilistic modeling of the CNT has been explored to obtain a better estimate of the variation in the thermal conductivities.