Modelling of novel polymer materials through atomistic molecular dynamics simulations

Abstract

Molecular simulation methodologies are nowadays very important tools for the prediction of structure-properties relations of molecular systems, and, more general, for the computational design of novel materials. Here, we demonstrate that the atomistic molecular dynamic simulations can be successfully used to design well-defined polymer systems as well as to examine their structural and dynamical properties. More specifically, we study the behaviour of graphene-based nanocomposites and nanostructured polymer materials. We provide a detailed analysis adapted to every system with a special focus on detecting the local heterogeneities in the material. Our carefully developed method allows us to shed light on the relation between the local structure and final properties of the desired material. The obtained information can be applied in the development of novel complex multi-phase polymeric materials with a broad range of possible applications, as for instance in energy storage and electronics.