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DY: Fachverband Dynamik und Statistische Physik
DY 19: Machine Learning in Dynamics and Statistical Physics II (joint session DY/SOE)
DY 19.6: Vortrag
Dienstag, 19. März 2024, 10:45–11:00, BH-N 243
Anisotropic diffusion analysis in confined geometries — •Kevin Höllring1, Andreas Baer1, Nataša Vučemilović-Alagić2, David M. Smith2, and Ana-Sunčana Smith1,2 — 1PULS Group, Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), 91058 Erlangen, Germany — 2Group of Computational Life Sciences, Ruđer Bošković Institute, 10000 Zagreb, Croatia
In various systems, liquid and particle transport are of major importance to the viability of chemical like catalysis or adsorption. Most of these systems involve interfaces and confined geometries, where the prerequesites for the application of classical analysis techniques like the Einstein/MSD or the Green-Kubo/ACF approach are not fulfilled. To facilitate the resolution of diffusion coefficients in such system, we propose a novel approach built around the analysis of time statistics of particles in subspaces of the system using the Smoluchowski equation. For simple point-like particles, we propose a explicit analytic formula to link mean lifetimes and diffusivity, with an extension to account for the impact of locally induced drift as a consequence of complex effective interaction potentials. For more complex particles like in ionic liquids, we provide an extended technique able to resolve the impact of internal degrees of freedom, through which we can not only analyze the evolution of transport but also characteristic changes in the conformational behavior of particles close to interfaces. Overall, this approach can be used to demonstrate a characteristic oscillatory behavior of particle diffusivity in confinement close to interfaces so far not reported in literature.
Keywords: transport coefficient; molecular liquids; diffusion in films; anisotropic diffusion; diffusion at interfaces