Geometrical Defects in Graphene Oxide Sheets and their Response to External Load: A Molecular Dynamics Simulation

Abstract

Abstract Graphene oxide has been broadly used in seawater desalination systems owning to its controllable interlayer spacing through a defect engineering approach. These defects can provide effective migration channels for ions or molecules. However, defects weaken graphene oxide sheets, and so revealing the influence of defects on the mechanical properties of materials becomes a hot topic. In this paper, we designed different structural defects in a rectangular graphene oxide sheet, and simulated their tensile deformation process by molecular dynamics simulation. Through the analysis of the response mechanism of defects to tensile load stimulus, the influence of defects with different shape, size, quantity and distribution on the mechanical properties of graphene oxide sheets were explained systematically. The current work can provide insights into the control of mechanical properties by preparing graphene oxide defects, and promote the application of the types and effects of defects in graphene oxide in different research fields.