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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II
CPP 14.4: Vortrag
Montag, 9. März 2026, 18:00–18:15, ZEU/LICH
Acoustic Effects in Electrolytes with Interfaces: Mechanistic Insights from MD Simulations — •Katharina Kintrup1, Youssef Mabrouk1,2, Diddo Diddens1,3, and Andreas Heuer1 — 1Universität Münster, Institut für Physikalische Chemie, Deutschland — 2Friedrich-Schiller-Universität Jena, Institut für Physikalische Chemie, Deutschland — 3Helmholtz-Institut Münster, Deutschland
Interfaces such as electrodes strongly affect transport and dynamics in electrolytes. However, Molecular Dynamics (MD) simulations often assume periodic boundary conditions (pbc), thereby neglecting interfacial effects. This enforces a fixed center-of-mass frame in simulations, whereas electrophoretic NMR (eNMR) experiments [1,2] have shown that, in laboratory electrolytes, the center of mass drifts and local volume conservation is the appropriate assumption.
To mimic laboratory conditions, we introduce explicit interfaces in MD simulations and employ external fields for comparison with eNMR. As expected, we also observe a drift of the center of mass, but we do not find ideal local-volume conservation. Instead, we obtain oscillatory signals that reveal a strong dominance of acoustic effects over the intrinsic ionic dynamics. For binary electrolytes, we formulate a theoretical description that accurately incorporates the finite compressibility of the fluid. Overall, our work provides spatial and temporal insights into electrolyte dynamics in the presence of interfaces and highlights the importance of the chosen reference frame. [1] J. Phys. Chem. Lett. 2022, 13, 37, 8761-8767; [2] ACS Appl. Polym. Mater. 2025, 7, 13, 8432-8444
Keywords: acoustic effects; electrolytes; MD simulations; reference frames; boundary conditions