Mechanical properties and thermal properties of multilayer carbon nanotube: a coarse-grained model

This article proposes a coarse-grained model based on energy conservation for multi-walled carbon nanotubes (MCNTs), which can also be applied to systems including MCNTs, graphene, and metals. Combined with the coarse-grained Airebo potential, it can retain the mechanical and heat transfer properties consistent with the all-atomic (AA) model while reducing the time required for calculations, and expanding the scale of the model. This article takes 4-layer MCNTs as example, establishes coarse-grained (CG) models for Armchair MCNTs and Zigzag MCNTs, calculates the heat transfer and mechanical properties of MCNTs, and compares the calculation results with the AA model. As a result, it was found that the CG model in this article can achieve heat transfer and mechanical properties with an error of 2% - 4% compared to the AA model, while reducing calculation time by 80% - 90% and expanding the size of the research object.