One of our research interest covers a whole spectrum of graphene/polymer nanocomposites, from the pristine graphene of different sizes to the graphene derivatives dispersed in polar and nonpolar matrices. With the increasing importance of graphene in the material science, we draw our attention to the chemically modified graphene that turns out to be a very promising nanofiller.
Edge-functionalized graphene is a conductive material that contains groups grafted on the edges of the graphene sheet. These functional groups may improve the interaction of the nanofiller with the polymer matrix and so its dispersion and final properties of the nanocomposites. We use atomistic molecular simulations as a valuable tool for a study of such complex materials at the molecular level. We aim to provide a compact picture about the behaviour of these hybrid materials: we study static as well as dynamic properties of the polymer chains in the nanocomposites, provide a detailed analysis of spatial and dynamical heterogeneities in the polymer matrix, analyze the diffusion and wrinkling of the graphene in the different matrices and also, we investigate how the presence of the graphene nanofiller affects the glass transition temperature of polymeric material.