Regensburg 2025 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster Session I
CPP 15.70: Poster
Monday, March 17, 2025, 19:00–21:00, P4
Investigation of electrolyte dynamics with interfaces: Insights from simple MD-models — •Katharina Kintrup1, 2, Youssef Mabrouk1, 2, Diddo Diddens1, 2, and Andreas Heuer1 — 1Institut für Physikalische Chemie, Corrensstraße 28/30, 48149 Münster, Deutschland — 2Helmholtz-Institut Münster, Corrensstraße 48, 48149 Münster, Deutschland
Molecular Dynamics (MD) simulations are a common tool to investigate transport properties of electrolytes. Typically, periodic boundary conditions (pbc) are applied to simulate energetically closed systems, which are contrary to experimental systems with interfaces. Electrophoretic NMR (eNMR) experiments show that the incompressibility is dominating the transport properties of electrolytes, leading to an application of local conservation of volume. [1] Inspired by this, we set up simplified models to simulate binary liquids, imitating ionic liquids (IL), within interfaces, resulting in energetically open systems. After applying external (electric) fields, various properties of the model systems such as average velocities, number densities, volume densities, etc. were evaluated. A transition from local conservation of momentum towards local conservation of volume was observed. The velocities of all systems portrayed oscillations due to sound waves. A general analysis of dynamic processes on different time scales for systems without explicit charges was achieved. A comparison between systems with and without explicit charges was conducted, proving the superiority of the advanced charged model due to higher incompressibility. [1] J. Phys. Chem. Lett, 2022, 13, 8761-8767
Keywords: MD simulations; transport properties of electrolytes; sound waves