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O: Fachverband Oberflächenphysik

O 32: Poster: Solid-Liquid Interfaces

O 32.10: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster C

Classical and ab initio simulations of the gold - water interface including instantaneous polarisation effects — •Elspeth Smith and Marialore Sulpizi — Ruhr Universität Bochum, Bochum, Germany

Electronic polarisation plays a huge role in the structure and dynamics of many systems, including metal-electrolyte interfaces, and its inclusion requires careful consideration in the setup of any molecular simulation. Typically, classical force fields are not designed to include polarisation effects, however recent advancements in their design have began to accurately simulate instantaneous polarisation effects. In this work, I study gold-water interfaces, employing a recently developed classical model which includes polarisation effects by means of a harmonically coupled core-shell pair for every gold atom. I compare results obtained from this potential with those from ab initio density functional theory simulations to clarify the extent and applicability of the classical polarizable force field. In particular molecular distribution and orientation at the gold/liquid interface is addressed. These techniques are applied to a number of systems, including pure water and water-electrolyte solutions, as well as different geometries of the gold surface, including the (111) and (100) surfaces.

Keywords: Classical polarisable force field; ab initio molecular dynamics; adsorption; gold; electrolyte