Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 58: Solid-Liquid Interfaces: Reactions and Electrochemistry II

O 58.9: Talk

Wednesday, March 19, 2025, 12:30–12:45, H4

Atomistic Simulation of Platinum-Water Interface: Deep Potential Molecular Dynamics (DP-MD) — •Muhammad Saleh¹, Alexander Lozovoi², Riccardo Martina¹, Matthew Darby², Clotilde Cucinotta², and Marialore Sulpizi¹ — ¹Theoretical Physics of electrified liquid-solid interface, Ruhr-University Bochum, Germany — ²Department of Chemistry, Imperial College London, UK

The interaction between platinum surfaces and water holds significant importance due to its extensive applications in catalysis and electrochemical reactions. However, investigating these interactions at the atomistic level presents considerable experimental challenges. Moreover, accurately modeling such systems demands a substantial number of atoms (exceeding 1000), which can impede computational efficiency, particularly when using high-quality methods. In this study, we utilize the capabilities of machine learning potentials, specifically Deep Potential Molecular Dynamics (DP-MD), to overcome these challenges and achieve comprehensive simulation trajectories. This approach allows for an in-depth analysis, providing valuable insights into the surface properties.

Keywords: Solid-liquid interfaces; platinum-water; Deep neural network; Ab-initio molecular dynamics