Interfacial Characteristics of Graphene/Polymer Nanocomposites by Molecular Dynamics Simulation and Evaluating Effects of that on Mechanical Properties of Nanocomposites by FEM

Nanocomposites are advanced materials that have excellent properties. For good usage of this material, it should be studied in detail. There is a phase between matrix and filler that is called interphase and also the properties of nanocomposites depend on the properties of that phase in addition to the matrix and filler. In this study, at first, the mechanical properties of the interphase of graphene/epoxy nanocomposite are extracted by molecular dynamic simulation and then by a Python code that is developed by the author and can be run by Abaqus, the best orientation distribution of fillers in RVE (representative volume element) according to weight percentage of fillers is predicted. The selection of graphene sheets as fillers has two important reasons the first is that graphene derivatives are the strongest materials compared to other materials in nature and the second reason is that the graphene sheet has a more active surface than other derivatives of that such as fullerene and nanotubes that causes more interphase zone formation that causes improvement of properties. The force field that is used in this study is DREIDING. For detection of the size of the interphase zone, the density distribution figure is used. The boundary conditions in RVE and the simulation box in all directions are periodic.

Keywords:

Graphene , Molecular dynamic simulation , Polymer nanocomposites , finite element method