INVESTIGATION OF THERMAL CONDUCTIVITY IN SINGLE-WALLED (n,n) CARBON NANOTUBES USING MOLECULAR DYNAMICS SIMULATION

Abstract

Single-walled carbon nanotubes (SWCNTs) are captivating materials renowned for their outstanding thermal properties and diverse applications in nanotechnology. This study utilizes molecular dynamics simulations to investigate the factors influencing thermal conductivity in SWCNTs, namely diameter, length, temperature, and defects. Results reveal that thermal conductivity exhibits an increase with both diameter and length, with values ranging from 3100 to 3400 W/m·K for diameters varying from 0.68 to 1.70 nm , and from 2800 to 3700 W/m·K for lengths ranging from 20 to 200 nm . Conversely, thermal conductivity demonstrates a decrease with rising temperatures, with values dropping from 3400 to 2600 W/m·K as temperature increases from 100 to 700 K . Furthermore, the presence of defects significantly diminishes thermal conductivity, as illustrated by reductions from 3200 to 2900 W/m·K for single vacancy defects and further to 2500 W/m·K for double vacancies. These findings insights into the thermal behavior of SWCNTs, enhancing our understanding of their thermal properties and broadening their potential applications, including in nanoscale cooling and nanoelectronics.