Research Topics
Crystal-liquid interfaces
Crystal liquid interfaces are a complicated set of systems that are of great importance to exploring many natural phenomena, such as heterogeneous ice nucleation. To accurately capture the chemistry of these systems, we employ molecular dynamics techniques to see how the liquid crystal interface evolves with time and under different conditions. In recent developments, we have begun using MLIPs to explore these systems to DFT levels of accuracy.
Genuine multiscale modelling
Understanding how microscopic physical chemistry influences mesoscopic phenomena presents a significant challenge due to the disparity in length and time scales. To bridge this gap, we develop and apply advanced statistical mechanics techniques, particularly classical density functional theory, to address these problems effectively.
Response and relaxation in energy storage systems
In order to maximise the storage capabilities of electrochemical devices a thorough theoretical understanding of the static and dynamical molecular-level behaviours that govern system efficiency is required. Understanding the molecular origins of experimental observables and how they are impacted by changes in electrode/electrolyte composition will allow for a more theory-driven approach to the design of electrochemical and nanofluidic devices.