SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 21: Poster Session II: Solid-liquid interfaces: Reactions and electrochemistry I

O 21.7: Poster

Montag, 1. März 2021, 13:30–15:30, P

When to stop the count? - Time scales of liquid water on metal substrates — •Thorben Eggert, Nicolas G. Hörmann, and Karsten Reuter — Fritz Haber Institute of the Max Planck Society, Berlin, Germany

The detailed arrangement of water layers at a metal surface plays a crucial role for a plethora of different properties concerning the solid-liquid interface like the work function or the adsorption energy [1]. However, reliably determining this arrangement through predictive-quality simulations generally requires computationally most demanding ab initio molecular dynamics (MD) simulations with explicit water. In practice, the high costs then often allow to acquire trajectories only over limited simulation times and in simulation cells of limited size.

We examine this problem with reactive force field MD simulations, collecting data over extended time scales of a few nanoseconds. As a test system, we study water films on Pt(111) for various thicknesses. While running averages look highly converged on the limited time scale of ab initio MD simulations, significant differences are found when comparing them to results obtained on the nanosecond time scale. This showcases the difficulty of generating a representative subset of the relevant configurational space in a controlled fashion.

[1] A. Groß et al., J. Electrochem. Soc. 161, E3015-E3020 (2014).