Enabling local property measurement out of equilibrium (2026-2029)
Abstract
Molecular dynamics simulations are widely used to understand and predict properties of systems that shape the modern world. However, in many cases, obtaining accurate results for real-world conditions is not computationally feasible with existing theory and methods due to limitations in how space and time locality is treated by nonequilibrium statistical mechanics. This project aims to address these shortcomings by using a novel approach to develop new theory and methods which improve our understanding of nonequilibrium systems and enable new, more efficient and more capable simulations. This is expected to provide benefits in the development of advanced functional materials, and more generally in characterisation of nonequilibrium systems.
