Fully ab initio, large-scale calculations of thermodynamic and transport properties of ionic materials

Ionic liquids and plastic crystals offer a fascinating and unique suite of material properties for use as electrolytes in electrochemical devices that provide energy storage and energy generation, including advanced batteries, fuel cells and solar cells. This project aims to develop novel computational methods to study thermodynamic and transport properties (diffusion, viscosity and conductivity) of ionic materials from first principles. The outcome will be a design capability for ionic materials having tuned properties such as high conductivity and low viscosity that are essential for improving performance of advanced batteries, fuel cells and solar cells.