Regensburg 2016 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 96: Structure of Solid/Liquid Interfaces II

O 96.10: Vortrag

Freitag, 11. März 2016, 12:45–13:00, S052

Understanding the Structure of Liquid Water at Copper Surfaces — •Suresh Kondati Natarajan and Joerg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Germany

Solid-liquid interfaces are of fundamental importance in many fields like electrochemistry, corrosion science and heterogeneous catalysis. While in experiment it is often very challenging to obtain detailed information at the atomic level, a wealth of knowledge is in principle available from molecular dynamics (MD). Ab initio MD simulations provide the most reliable description of these systems, but they are severely limited due to the high computational costs associated with studying large "realistic" interfaces. In this talk, a neural network (NN)-based potential for the copper-water interface fitted to density functional theory (DFT) data will be presented which enables to overcome this limitation. Employing this NN potential, we demonstrate that sufficiently long simulations can be carried out allowing to analyze the structural and dynamical properties in detail.