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O: Fachverband Oberflächenphysik

O 10: Metal/Water Interfaces: Structure and Reactivity

O 10.6: Talk

Monday, March 16, 2015, 16:15–16:30, HE 101

Neural Network-Based Molecular Dynamics Simulations of the Water-Copper Interface — •Suresh Kondati Natarajan, Tobias Morawietz, and Joerg Beher — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

The interaction of water with metal surfaces is an important research topic in electrochemistry and surface science. However, realistic structural models of solid-liquid interfaces including surface defects like adatoms and steps are notoriously difficult to describe by efficient atomistic potentials. High-dimensional neural network (NN) potentials [1-2] have been demonstrated to provide an efficient and accurate way to construct interatomic potentials with close to first-principles quality. Here, we present an application of NN potentials to study the water-copper interface. preliminary results are discussed and compared to density functional theory data.