Thermomechanical Response of Fullerene-Reinforced Polymers by Coupling MD and FEM.

The aim of the present study is to provide a computationally efficient and reliable hybrid numerical formulation capable of characterizing the thermomechanical behavior of nanocomposites, which is based on the combination of molecular dynamics (MD) and the finite element method (FEM). A polymeric material is selected as the matrix-specifically, the poly(methyl methacrylate) (PMMA) commonly known as Plexiglas due to its expanded applications. On the other hand, the fullerene C is adopted as a reinforcement because of its high symmetry and suitable size.