Office: room 348, Kathleen Lonsdale Building, UCL
My research focuses on the interaction of water at the interface with boron nitride. This material represents a promising approach and alternative to other materials (e.g. graphene) for membranes used for water purification, harvesting blue energy, crude oil separations, and photocatalysis. Classical molecular dynamics simulations could provide insight into the mechanisms and physics behind the adsorption and flow processes in ultra-confined spaces. However, current force fields for the solid/fluid interaction are not able to capture all effects occurring at the interface. To this end, new potentials are aimed to be developed involving machine learning techniques to obtain the accuracy of ab-initio (DFT) calculations. This project is in collaboration with Erich A. Müller from the Molecular Systems Engineering group at Imperial College.