Regensburg 2022 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster 1

CPP 12.2: Poster

Montag, 5. September 2022, 18:00–20:00, P1

Modeling Chemotaxis and Cross-Diffusion using MD and cDFT — •Philipp Stärk — SC Simtech, Uni Stuttgart, Germany

Multiple experimental studies have observed diffusion of certain particle types---such as catalysts---along concentration gradients of other species. Using stochastic, coarse grained reaction dynamics in MD simulations, we present simplified models for this behavior. Furthermore, we present a classical Density Functional Theory which provides a simple model for cross-diffusion on a broader class of particle types.