Research Progress and Applications of Carbon Nanotubes, Black Phosphorus, and Graphene-Based Nanomaterials: Insights from Computational Simulations

Carbon nanotubes (CNTs), black phosphorus nanotubes (BPNTs), and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems (NEMS), energy storage, and sensing technologies due to their exceptional mechanical, electrical, and thermal properties. This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials, with a particular focus on insights gained from molecular dynamics (MD) simulations. Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs, fabrication and stability challenges associated with BPNTs, and the emerging potential of graphyne nanotubes (GNTs). The review also outlines design strategies for enhancing nanodevice performance and underscores the importance of future efforts in experimental validation, multi-scale coupling analyses, and the development of novel nanocomposites to accelerate practical deployment.