Computational approaches to selection and design of ionic materials

Ionic liquids and plastic crystals offer a fascinating and unique suite of properties for use as electrolytes in electrochemical devices, such as advanced batteries, fuel cells and solar cells, that provide energy storage and energy generation. This project aims to understand the interrelationship between physicochemical properties (such as mechanical properties, viscosity, melting point, electrochemical window, ionic conductivity and diffusivity) and electronic structure of ionic materials through quantum chemical calculations. The findings will allow for a computer-based design of task-specific materials for use as electrolytes in the energy efficient applications from batteries and solar cells to fuel cells.