Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Modeling and Simulation of Soft Matter I

CPP 17.1: Invited Talk

Tuesday, March 18, 2025, 09:30–10:00, H38

Continuum models for water's peculiar behavior on the nanoscale — •Alexander Schlaich — Institute for Atomistic Modeling of Materials in Aqueous Media, Hamburg University of Technology, Germany

Water at the nanoscale exhibits unexpected properties relevant to many soft matter applications, ranging from the hydration forces that stabilize biological matter, via interfacial viscous effects that dominate wear behavior, to the unique dielectric behavior. Atomistically, these effects can be linked to the strong hydrogen bonding network and the corresponding water orientation and density at interfaces and in confinement -- observables directly accessible from molecular simulations. However, relating these properties to experimental, typically macroscopic or at least averaged quantities is a tedious task. Here I will discuss some of the progress we have made in the last few years in deriving effective descriptions of the microscopic details that can be used to apply continuous descriptions and thereby extract, for example, experimentally accessible hydration pressure, permeance, or capacitance. Our recent work has focused on combining concepts from solid state theory and soft matter physics to accurately treat the electrode/electrolyte interface, and I will present our analysis of the unusually high capacitance of pure water capacitors.

Keywords: water at interfaces; molecular simulation; nanoconfinement; electrode/electrolyte interface; continuum description