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O: Fachverband Oberflächenphysik

O 28: Solid-Liquid Interfaces II: Structure and Spectroscopy

O 28.7: Talk

Tuesday, March 19, 2024, 12:00–12:15, H 1012

A Comparative Study of Classical Force Fields and the MB-Pol Water Model in Understanding Water/Metal Interfaces — •Saeyeon Lee, Yevhen Horbatenko, Seungchang Han, and Stefan Ringe — Department of Chemistry, Korea University

Metal/water interfaces hold profound significance in the material or energy science fields. They form pivotal junctures where the behavior of metals and their interactions with aqueous environments give reference to various industrial, technological, and environmental applications. At these interfaces, water-water interactions are expected to be very distinctive compared to the bulk, raising a question about the validity of classical force fields. In this study, we attempt to follow this question and compare classical force fields for the description of interfacial water with a high-level reference, the MB-Pol water model. This model is based on the many-body expansion of the water interaction energy based on coupled-cluster calculations. We use this model and a simplified description of water-metal interactions to study the impact of the water force field on water-metal interactions and present a detailed analysis and justification for using many-body force fields.

Keywords: Interfaces; Electrochemistry; Force fields; Many-Body Expansion; Molecular Dynamics