The influence of interlayer interactions on the mechanical properties of polymeric nanocomposites

Abstract

In this study, the influence of the type of interlayer interactions on the elastic modules of multilayer graphene sheets (GS) and nanocomposites was investigated. The modeling and investigation of mechanical properties of graphite layers were performed using the molecular mechanics (MM) method. Initially, for improving the model and decreasing the amount of computations, three types of elements, i.e., a beam, a linear spring and a nonlinear spring, were used. Continuing, the mechanical properties of multilayers and nanocomposites were compared using three types of interlayer interactions. Initially, a nonlinear spring defined by the Leonard Jones potential was used to define the interlayer interactions (ordinary case). Then, a linear spring with a certain stiffness, to obtain an equal linear spring and to investigate the ultimate capacity of interlayer interactions in the translation of force, by increasing the stiffness of linear springs, was employed (chemical change). Then, by omitting all Van der Waals interactions and the creation of defects in the graphite layers, covalent interlayer interactions (using the Morse potential) were created. Finally, Van der Waals and covalent interlayer interactions were created spontaneously to study the properties of multilayers and nanocomposites (functionalization). The results were compared with other available literature data in order to validate the modeling.