Thermal rectification in carbon nanotube intramolecular junctions: Molecular dynamics calculations

TL;DR

This study uses molecular dynamics to demonstrate thermal rectification in carbon nanotube junctions, showing asymmetric heat conduction influenced by temperature gradient, tube radius, junction length, and tensile stress.

Contribution

It provides the first detailed molecular dynamics analysis of thermal rectification in (n,0)/(2n,0) carbon nanotube junctions, highlighting key factors affecting rectification.

Findings

Heat conduction is asymmetric in the junctions.

Rectification depends strongly on temperature gradient.

Tensile stress enhances rectification.

Abstract

We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called thermal rectification. The rectification is weakly dependent on the detailed structure of connection part, but is strongly dependent on the temperature gradient. We also study the effect of the tube radius and intramolecular junction length on the rectification. Our study shows that the tensile stress can increase rectification. The physical mechanism of the rectification is explained.