Monte-Carlo and molecular dynamics simulation of Solid Polymer Electrolytes

Polymer based electrolytes have attracted much interest in recent years due to their possible applications in making high energy-density batteries. In order to achieve their full potential, it is clear that a better understanding of the ion-transport mechanism in the solid polymer electrolyte (SPE) systems is required. Computer simulations can provide a means of determining the importance of particular factors on the ionic conductivity as well as in assessing the suitability of different models for ion diffusion. In this project, molecular dynamics (MD) and/or Monte Carlo (MC) simulations will be carrried with a view to describing the ion transport in SPE for Li
ion polymer batteries and in determining useful parameters like the activation energies.