Berlin 2024 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Charged Soft Matter, Polyelectrolytes and Ionic Liquids II
CPP 30.7: Vortrag
Mittwoch, 20. März 2024, 16:45–17:00, H 0107
Solvent Effects on Structure and Screening in Confined Electrolytes — •Henrik Stooß1, Svyatoslav Kondrat2,3, Christian Holm2, and Alexander Schlaich1,2 — 1Stuttgart Center for Simulation Science (SC SimTech), University of Stuttgart, 70569 Stuttgart, Germany — 2Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany — 3Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Poland
The study of electrostatic interactions in room-temperature ionic liquids and concentrated electrolytes has gained significant attention due to recent findings indicating unexpectedly extensive screening lengths at high ion concentrations, termed underscreening. This phenomenon challenges classical theories, suggesting it arises from bulk properties but lacks prediction under experimental conditions. Despite extensive simulations and theoretical efforts, the origin of these long screening lengths remains elusive.
Here, we employ classical density functional theory (cDFT) and atomistic molecular simulations to study concentrated electrolytes. Using implicit and explicit solvent models, we analyse how solvent structure and its discrete nature influence short and long-range screening in concentrated ionic systems. Our cDFT reproduces ion adsorption at charged interfaces compared to our atomistic simulation approach that accounts for the solvent and ion exchange with a reservoir. Our work highlights the impact of solvent particles on screening mechanisms and provides insights into the intricate behaviour of electrostatic correlations in highly concentrated ionic environments.
Keywords: Molecular Dynamics; Room-Temperature Ionic Liquids; Underscreening; Classical Density Functional Theory; Ionic Systems