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DY: Fachverband Dynamik und Statistische Physik

DY 22: Poster: Statistical Physics

DY 22.24: Poster

Mittwoch, 19. März 2025, 10:00–12:00, P3

Linking Local and Macroscopic Transport Properties in Confined Electrolyte Systems: Molecular Dynamics Simulations of Water Swollen Hectorite — •Bastian Füßer, Aqsa Nisar, and Michael Vogel — Technische Universität Darmstadt, Darmstadt, Germany

In this work, we study the structural and dynamic properties of water and ions in hectoriete slit confinements using molecular dynamics simulations. Our goal is to develop a detailed understanding of the relationship between local interactions and macroscopic ion transport.

This study is part of a collaboration aiming to bridge experimental observations and theoretical models. Initially, we simulate hectorite systems as realistically as possible to compare the simulation results with experimental results. Subsequently, we investigate artificial systems to systematically analyze the role of specific parameters, such as layer charge. In doing so, we vary the interlayer spacing, solvent composition, and ion concentration.

Our goal is to develop an understanding of the relation between local interactions and dynamics with the long-range transport in confined electrolyte systems. These insights provide valuable contributions to the development of more efficient electrochemical systems, e.g., devices for energy storage and conversion.

Keywords: molecular dynamics simulation; hectorites; electrolytes; ion transport; confinement