Abstract
The mechanical properties and failure mechanism of multilayer GO nanosheets were studied by non-equilibrium MD simulation.
Highlights
Graphene oxide (GO) inherits the two-dimensional structure of graphene, but contains surface functional groups, mainly including hydroxyl and epoxy groups in the plane, as well as carbonyl and carboxyl groups on the edge.[1]
The hydroxyl and epoxy functional groups randomly and uniformly distributed on the both sides of the basal plane of GO, based on the Lerf–Klinowski model,[25] in which the ratio of hydroxyl groups and epoxy groups was set to be 1 : 1. The carbonyl and carboxyl groups on the edge of GO plane were not considered in this study
It has been found that the elastic modulus determined by the interlamellar hydrogen bond network, which was mediated by functional groups and water molecule, is relatively weak compared with the intrinsic stiffness of the GO sheets.[7]
Summary
Graphene oxide (GO) inherits the two-dimensional structure of graphene, but contains surface functional groups, mainly including hydroxyl and epoxy groups in the plane, as well as carbonyl and carboxyl groups on the edge.[1]. It is generally accepted that the fracture of monolayer GO shows an intraplanar structure cleavage,[16] whereas GO paper typically fails by an interplanar delamination and shear deformation.[4] Molecular simulation[17,18] has been applied to study the mechanical behavior of single-layer GO sheets. Mechanical properties of single-layer GO sheet with different types of functional groups have been simulated, respectively, to characterize the effect of functionalization. These functional groups can not represent the structure and composition on actual GO sheets. This study demonstrated the inherent defects and precracked layer determined the fracture behavior of actual GO materials. The mechanical properties and fracture mechanism of defect-free GO nanosheets still remains largely unexplored
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