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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster 2

CPP 17.30: Poster

Dienstag, 6. September 2022, 11:00–13:00, P2

Modeling of Nano-Porous Electrode Systems via Molecular Dynamics — •Philipp Stärk — SC Simtech, Uni Stuttgart, Germany

We use grand canonical Monte Carlo combined with atomistic-level MD to simulate open electrode systems at a constant potential. Using a multi-scale approach, our aim is to aid in the design of energy storage devices/electrocatalysis applications. In order to achieve this goal, we use different constant potential approaches to characterise the atomistic mechanisms behind charging and electro-catalytic product transport.