On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations

PF Yuan and ZF Liu and YX Xie and YF Meng and MD Li and KK Chen, JOURNAL OF MATHEMATICAL CHEMISTRY, 62, 1209-1221 (2024).

DOI: 10.1007/s10910-024-01588-7

The effect of defects on the thermal properties of psi-Graphene Nanotubes (psi-GNTs) is investigated in this study using Molecular Dynamics simulations. The results reveal that the thermal properties of psi-GNTs are profoundly impacted by the presence of defects. Specifically, a significant reduction in thermal conductivity is observed with increasing defect concentrations. This reduction is attributed to the scattering of phonons by the defects, which leads to increased phonon-phonon interactions and decreased thermal transport efficiency. Furthermore, the effect of temperature on the thermal properties of defective psi-GNTs is investigated. The findings demonstrate a nonlinear decrease in thermal conductivity with increasing temperature.

Return to Publications page