Polymer/Graphene-based Nanocomposites: A Microscopic View with a Magnifying Glass of MD Simulations

Graphene-based polymer composite systems have recently emerged as novel materials for modern applications in nanotechnology. Such applications include the fabrication of membranes for energy production (e.g, as polyelectrolyte membranes in fuel cells) and for environmental processes (e.g, nanofiltration, desalination etc). Enhancementof the properties of these nanocomposites (i.e, thermal mechanical and electrical behavior) are based on informationrelated tolocal interactions and dynamic processes,that operate down to the atomic level. Parameters such as the presence or absence of solvent, the hydration level, changes in temperature, in pH and in the composition of the membranes, as well as the nature of the interactions at the polymer/filler interface, are among those that play a crucial part in the manifestation of the macroscopic properties of these materials.
To this end, fully atomistic molecular dynamics simulations can offer a better understanding of the elementary mechanisms associated with the formation of the local microenvironment and the role of different structural features and thermodynamic conditions, contributing thus towards a molecular-level design of polymer/graphene-based composites, with optimized properties.

This seminar was given by Professor Karatasos of the Chemical Engineering Department of the Aristotle University of Thessaloniki, Greece. After completion of his PhD in Polymer Science in 1997 at the University of Crete, he held several postdoctoral positions at the University of Leeds, UK (Dec 1997 – Feb2000) and Libre Universite Brussels, Belgium (March 2000 – June 2001).

In 2003, he took on the position of lecturer in the Chemical Engineering Department at the Aristotle University of Thessaloniki, where he has since remained as is currently Professor. He has taken several sabbatical leaves at the University of Trieste, Italy and Foundation for Research and Technology – Hellas (FO.R.T.H).