JRF Awardees present the outcomes of their visit to the TYC at a seminar at UCL.

Schedule

13:00 – 13:05 Welcome and introduction in A1/3 (top floor)

13:05 – 13:45

Esmée Berger, Chalmers University – Connecting ongoing work at Chalmers on machine-learned potentials and large-scale atomistic simulations with the TYC community.

Solid–liquid interfaces are central to many phenomena in condensed matter physics, chemistry, and materials science, yet remain challenging to describe at the atomic scale. In this talk, I will present a computational framework for studying aqueous interfaces based on large-scale atomistic simulations with machine-learned interatomic potentials. I will highlight recent developments that enable the treatment of electrostatics and nuclear quantum effects, and discuss how simulation results can be connected to experimentally accessible structural and dynamical observables, particularly from scattering experiments. In addition, I will outline ongoing work on silica–water interfaces under varying chemical conditions.

13:45 – 14:25

Gianmarco Biagi, University of Bologna – A computational study of polaron formation, hopping mechanisms, and dynamics in amorphous SiO₂

Abstract: Using pre-existing amorphous SiO₂ structures generated within the group, I aim to reproduce and extend the results of El-Sayed et al. (2014), which identified structural precursors for spontaneous electron localisation in a-SiO₂, forming deep polaron states. Building on this foundation, my work focuses on characterising polaron localisation sites and studying hopping dynamics between states using ab initio molecular dynamics simulations.

14:25 onwards

Networking, snacks and soft drinks in E7 (ground floor).