Molecular modeling for predicting material and junction strengths of various carbon nanostructures

Abstract A computational scheme to predict stiffness and strength of carbon nanostructures under various loading modes is reviewed and presented here. The prediction method is based on combined molecular mechanics and molecular dynamics simulations to search a global energy minimum at a given loading level with a preset temperature tolerance. The computational method has been applied to various carbon nanostructures including carbon nanotubes (CNTs), graphene, fused CNTs with defects, CNT–graphene junctioned nanostructures, and pillared graphene structures. In all these cases, the maximum stresses and strains at failure of these carbon nanostructures, as well as their critical failure modes related to the atomic structures including the mechanisms that lead to the catastrophic failure, are discussed in detail.