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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: French-German Session: Simulation Methods and Modeling of Soft Matter II
CPP 14.3: Vortrag
Montag, 9. März 2026, 17:45–18:00, ZEU/LICH
A classical model to describe the electric potential-dependent water structure at metal interfaces — •Damien Toquer1, Henrik Stooß1, Philipp Stärk1,2,3, and Alexander Schlaich1 — 1Institute for Physics of Functional Materials, Hamburg University of Technology, 21073 Hamburg, Germany — 2Institute for Computational Physics, University of Stuttgart, 70569 Stuttgart, Germany — 3SC Simtech, University of Stuttgart, 70569 Stuttgart, Germany
Nano- and microfabrication enable the development of functional materials tunable across length scales. While atomistic simulations are a powerful tool for studying and designing such materials bridging atomic-to-macroscopic properties remains challenging. The electrode/water interface exemplifies this challenge, explicit electronic treatment limits simulation scalability. Various schemes have been proposed that aim to incorporate metallic electronic response into classical molecular dynamics. Recently, the constant potential method has shown promise, where charges are attached to the metal atoms to maintain a fixed electrode potential. Our goal is to develop an efficient classical model that reproduces interfacial water structure across various electrode potentials, using gold surfaces as a prototype. Gold charges are adjusted to capture long-range continuum electrostatic interactions, while short-range interactions are tuned to match ab initio energy calculations. We anticipate this model will reliably predict interface-dependent thermodynamic properties both at equilibrium and under applied electrode potential, and plan to use it to study electrowetting in parallel with experimental work.
Keywords: Interfaces; Classical molecular dynamics; Electrochemical interfaces