Computational modelling of the effect of side chain chemistry on the micro-structure and electrolyte interactions of mixed transport polymers

Abstract

As we scale up our use of energy storage facilities to meet the demands of the future, the prob- lems associated with current energy storage technologies will grow to unacceptable levels. In this work I explore how we can develop high performing polymers for use as cathode materials in energy storage devices operating with aqueous electrolytes. Energy storage devices using these materials have the potential for low cost production and safe operation. Through a combination of atomistic simulation methods, this thesis relates aspects of the polymer chemistry to their microstructural properties, and subsequently to their ability to operate successfully as electrodes.