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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster 1

CPP 12.25: Poster

Monday, September 5, 2022, 18:00–20:00, P1

Modelling electrode interfaces via multi-scale simulations — •Henrik Konstantin Jäger, Philipp Stärk, and Alexander Schlaich — Stuttgart Center for Simulation Science (SC SimTech), University of Stuttgart, Germany

We investigate the interactions of ions at a graphene interface via first-principle simulations using ab initio molecular dynamics. In a multi-scale approach we employ first principle calculations to parametrize semi-classical electrode models based on the Tomas-Fermi screening approach, allowing to access dynamics and adsorption at common electrode-electrolyte interfaces.