PhD (m,f,x), for 3 years, 39.83 hours per week, TVL E13

My research aims to understand the structure, dynamics and reactivity of solid-liquid interfaces using a multiscale approach that includes ab initio and atomistic molecular dynamics simulations.

Nanoscale water confinement and transport occur in a range of natural phenomena (e.g. ion channels, lubrication) and artificial fluidic devices. Understanding recent experiments and theories on nanoscale transport, probing surprising effects such as the direct interactions between the channel walls and the hydration shells of the ions, clearly requires simulations with an atomistic resolution. The key requirement is modeling the properties of electrolytes in confinement where the interplay between liquid and confining walls, including the local chemistry is taken explicitly into account in the presence of an external electric field. In molecular dynamics (MD) simulations, the application of external fields in non-equilibrium conditions has been mainly restricted to relatively inexpensive empirical models. However, even the polarisable empirical models do not permit to include the electronic-structure reorganisation occurring in the presence of external fields and do not capture molecular dissociation. For that, non-equilibrium ab initio MD (NE-AIMD) is necessary. To overcome timescale limitations machine learning potentials (ML) trained on AIMD will be used. MD simulations using ML potentials will be used to investigate the fluid dynamics in nano-confinement (in slit and pore geometry), explicitly including electronic aspects suggested by the experiments, such as metallicity, local charges, local protonation/deprotonation. The interplay between local dielectric properties and diffusivity will be investigated as function of the ionic strength. The project will benefit of various collaborations within the FLUXIONIC network.

This PhD position is offered within FLUXIONIC, a Marie Skłodowska-Curie Doctoral Network (DN) (HORIZON-MSCA-2022-DN-01) aiming to provide integrated training for early career researchers, enabling them to achieve scientific excellence and set the foundations of their future careers.

FLUXIONIC main goal is to train young researchers for future leadership in the rapidly growing fields of nanotechnology. Controlling transport of liquid matter through channels with dimensions from Ångströms to nanometres is a fundamental scientific challenge bridging Physics, Chemistry, Materials Science, and nanoscale technologies. It has huge technological and socio-economic impact, as it is a base for vital applications such as clean water, disease treatment, sustainable production, storage and usage of energy. Explaining the anomalous transport behaviour at the sub-nano scale, where the conventional macroscopic description of transport breaks down, necessitates close integration of experiments, theory, and atomistic simulations. FLUXIONIC involves academic nodes and industrial partners in Barcelona, Paris, Berlin, Mainz, Bochum, Delft, Trondheim, Cambridge, Oxford, Manchester and Lausanne.