I am a final year PhD student in the ICE Group. My PhD has broadly been focused on understanding ions in water. These are challenging systems for computer simulations because they are made up of a very delicate balance of interactions that need accurate models to describe. They also require significant sampling effort, requiring long simulations which are generally not feasible with the accurate methods required. To overcome this cost/accuracy issue, I develop machine learning potentials for these systems. I have looked at everyday processes like simple table salt (NaCl) dissolving in water as well as ion pairing. Recently I am working on developing models beyond the standard DFT to bring highly accurate methods like the 'gold-standard' CCSD(T) to condensed phase simulations.
