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- Title
On the thermal properties of pure and defective Ψ-graphene nanotubes by molecular dynamics simulations.
- Authors
Yuan, Pingfang; Liu, Zhenfeng; Xie, Yanxin; Meng, Yafei; Li, Mengdie; Chen, Keke
- Abstract
The effect of defects on the thermal properties of Ψ-Graphene Nanotubes (Ψ-GNTs) is investigated in this study using Molecular Dynamics simulations. The results reveal that the thermal properties of Ψ-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 Ψ-GNTs is investigated. The findings demonstrate a nonlinear decrease in thermal conductivity with increasing temperature.
- Subjects
THERMAL properties; MOLECULAR dynamics; CARBON nanotubes; PHONON-phonon interactions; THERMAL conductivity; NANOTUBES; PHONON scattering
- Publication
Journal of Mathematical Chemistry, 2024, Vol 62, Issue 5, p1209
- ISSN
0259-9791
- Publication type
Article
- DOI
10.1007/s10910-024-01588-7