Composites: Interfacial Strength

Nanocomposites have higher functionality than the host polymer itself. It is important to have knowledge of the interface between organic and inorganic materials in order to understand properties of nanocomposites. In addition, a microscopic picture is needed for an understanding of the interfacial phenomenon. In this chapter, we analyze the properties of an interface between graphene and polyethylene employing molecular dynamics simulation. The COGNAC engine in OCTA is used for this simulation. We use the united atom model in modeling polyethylene chains, and the structure of interface between graphene and the bulk polymer is constructed. We then simulate the normal separation of polyethylene chains from graphene. The forces applied to the graphene during the separation process are evaluated. Techniques described in this chapter will provide a qualitative understanding of the phenomena. Sample files for the simulations and scripts for modeling systems are provided, and they can be used in more realistic simulations.