Understanding and predicting properties of electrochemistry on the nanoscale is crucial for the development of the next generation devices needed in society’s electrification transition. One of the open intriguing scientific questions is how activity at one site of a nanoelectrode in confinement, a.k.a. a hot spot, can influence nearby site-activity, through either positive or negative feedback, e.g. via local electrochemical potential or concentration fluctuations. This PhD project aims to elucidate this process using advanced transition path sampling simulations, in which many short reactive trajectories are generated via molecular dynamics, based on classical force fields, density functional theory and neural network potentials.
This high-performance computing approach will reveal the molecular mechanisms of electrochemical activity at the surface in general, and resolving the origin of the electrochemical fluctuations and correlations in particular, as well as their effect on reaction rates. Further combining two hot spots in a multiscale reaction-diffusion model setup under confinement can will yield insight under which (non-equilibrium) conditions correlations can emerge. The project comprises both the fundaments, development and application of novel simulation methodology and multiscale modeling, in close collaboration with experimental work performed elsewhere in the Advanced Nano-electrochemistry Institute of the Netherlands (ANION). In this multidisciplinary fundamental research programme, chemists and physicists lay the foundation for new efficient electrochemical technologies designed to dramatically reduce humanity's carbon footprint.
The PhD candidate will develop and apply advanced path sampling simulations of classical molecular dynamics (MD), DFT-based MD and neural-net potentials to probe the activity at an electrode surface in general, and resolving the origin of the electrochemical fluctuations and correlations in particular. Further, the candidate will set up a multiscale reaction-diffusion model to bridge larger scales. This will yield insight under which (non-equilibrium) conditions correlations can emerge.
The candidate will collaborate with other ANION institutes and researchers, carry out independent research under supervision, write scientific papers for publication in peer-reviewed journals, and disseminate their work at (inter)national conferences.
The PhD student will be supervised by Peter Bolhuis (HIMS, UvA) and work within ANION in close collaboration with a PhD student at the Leiden University who will develop experimental side of the "noise in electrochemistry” project.
