Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 32: Poster Session II
CPP 32.24: Poster
Donnerstag, 20. März 2025, 09:30–12:00, P3
Consistent Electrostatics in Bottom-Up Modeling of Electrode-Fluid Systems: Determining the Capacity from Ab-Initio to Continuum Models — •Philipp Stärk1,2, Henrik Stooß3, Philip Loche4, and Alexander Schlaich3 — 1Stuttgart Center for Simulation Science (SC SimTech), University of Stuttgart, 70569 Stuttgart, Germany — 2Institute for Computational Physics, University of Stuttgart, 70569 — 3Institute for Atomistic Modeling of Materials in Aqueous Media, Hamburg University of Technology, 1073 Hamburg, Germany — 4Laboratory of Computational Science and Modeling, IMX, Ecole Polytechnique Federale de Lausanne,1015 Lausanne, Switzerland
Detailed understanding of electro-catalysis, batteries and supercapacitors, often requires modeling these systems on an atomistic scale. However, at this length scale and level of detail, most continuum assumptions about electrodes are clearly no longer valid. This is problematic for physical models and methods of analysis which rely on concepts from continuum electrostatics. We demonstrate in this work that a realistic Constant Potential Method model based on DFT data for gold can still consistently be described by concepts of continuum electrostatics, provided the electrostatic boundary condition is modeled correctly. Furthermore, we apply this description to determine the dielectric behavior of water in nanoporous gold. We systematically investigate the difference between conducting and inert confinement on the static dielectric response.