A Molecular Dynamics Approach to Study Polymer/Nano-Filler Interactions

Abstract

There is a common knowledge that the dynamic and structural behavior of polymer chains in the vicinity of nano-fillers is rather different from the bulk. Despite the extensive literature on this topic, this phenomenon is not yet fully understood. Apart from several experimental methods to study it, molecular simulations, in particular molecular dynamics (MD) methods, are good candidates for such study. In other words, MD simulation techniques give us a remarkable ability for mechanistic studies of dynamic and structural properties of polymer chains in nano-scales and they are proved to be highly reliable methods for estimating such properties. Therefore, in this study, we developed a time and spatially-resolved molecular dynamic method by which the structural and dynamic properties of two polymers, i.e., polypropylene (PP) and polyvinyl alcohol (PVA), are studied as a function of distance from graphene (G) and graphene oxide (GO) nano-layers.