Effect of defects on mechanical properties of ψ-graphene nanotubes via molecular dynamics simulations

The impact of vacancy defect on the mechanical behavior of Psi-graphene nanotube (Psi-GNTs), a novel class of carbon-based nanomaterials with unique structural characteristics, is assessed through the use of Molecular Dynamics (MD) simulations. The mechanical response of the Psi-GNTs under tensile loading is analyzed, focusing on key mechanical properties by manipulating various factors such as introducing vacancy defects and altering temperature and dimensions. The results obtained reveal that the mechanical properties of Psi-GNTs are influ-enced by the defects. Localized stress, leading to a reduction in the overall strength and stiffness of the nano-tubes, is observed in the case of vacancies. Additionally, an exploration of the relationship between defect density and mechanical properties is conducted to gain insights into the defect tolerance of Psi-GNTs. By varying the defect concentration, a nonlinear relationship between defect density and mechanical performance is observed, indicating the existence of an optimal defect concentration for enhanced mechanical properties.