Thermal rectification of a single-wall carbon nanotube: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to explore how thermal rectification in a single-wall carbon nanotube depends on temperature, size, and mass distribution, revealing key factors influencing heat flow asymmetry.

Contribution

It provides new insights into the effects of temperature, diameter, length, and mass gradient on thermal rectification in mass-graded carbon nanotubes using a specific interatomic potential.

Findings

Rectification decreases with increasing temperature.

Rectification increases with larger mass gradient, diameter, and length.

The study compares different boundary conditions and potentials.

Abstract

We have investigated the thermal rectification phenomenon in a single-wall mass graded carbon nanotube by molecular dynamics simulation. Second generation Brenner potential has been used to model the inter atomic carbon interaction. Fixed boundary condition has been taken into account. We compare our findings to a previous study by Alaghemandi et al which has been done with a different potential and boundary condition. The dependence of the rectification factor $R$ on temperature, nanotube diameter and length as well as mass gradient are obtained. It is shown that by increasing the temperature, the rectification decreases whereas by increasing the other parameters namely the mass gradient, diameter and the tube length it increases.