Tim Duignan

Prediction of electrolyte solution properties for improved energy storage

This project aims to predict the properties of electrolyte solutions in order to develop improved energy storage devices. Electrolyte solutions play a central and fundamental role in a huge range of important systems and applications. They carry the electrical currents that make life possible, they control the chemical properties of the ocean such as its acidity and ability to absorb carbon dioxide. They also carry the electrical current between the positive and negative terminals of a battery. Optimising the electrolyte is, therefore, crucial to improving the stability, charging rate and lifetime of batteries. To do this we need accurate predictive models of the properties of electrolyte solutions. Unfortunately, we still cannot predict even some of the most basic properties of electrolytes solutions.

In this project, we will use state of the art computational techniques to directly simulate electrolyte solutions and calculate their properties. We will then use these simulations to improve approximate models that can rapidly predict the properties of many different electrolyte solutions. These models will then be used to identify suitable candidate electrolytes for use in real energy storage devices. By joining this project, the successful candidate will have an excellent opportunity to develop skills in programming, computational chemistry and energy storage technology.