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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 15: Poster I
CPP 15.39: Poster
Montag, 18. März 2024, 18:00–20:00, Poster C
Consistent description of Electrostatic Interactions in Nano-Confinement: from Ab-Initio to Coarse-Grained Models — •Philipp Stärk1, Zhiwei Jin1, Henrik Stooß1, and Alexander Schlaich1,2 — 1SC Simtech, Universität Stuttgart — 2ICP, Universität Stuttgart
The electrode/electrolyte interface is crucial for applications like energy storage and production or electrocatalysis. To describe the microscopic effects, usually the electronic structure (ESP) problem needs to be solved, strongly restricting the accessible length- and time-scales. We combine ESP calculations with semi-classical models that allow for enhanced grand canonical sampling schemes within atomistic simulations of fluids confined between nano-porous electrodes. We derive coarse-grained models that yield the experimentally relevant information like the differential capacitance from the fundamental properties of the electrode/electrolyte interface. Importantly, using this approach allows us to study systematically the influence of the electrode electronic degrees of freedom on the behavior of the confined fluid.
Keywords: nanoconfinement; atomistic; coarse-graining; energy-storage