Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster 2
CPP 17.25: Poster
Tuesday, September 6, 2022, 11:00–13:00, P2
Spatial resolution of particle transport at interfaces — •Kevin Höllring1, Andreas Baer1, David M. Smith2, and Ana-Sunčana Smith1,2 — 1PULS Group, FAU Erlangen-Nürnberg, Germany — 2Group for Computational Life Sciences, Ruđer Bošković Institute, Zagreb, Croatia
Confined geometries play an important role in various applications, where it is generally important to be able to predict particle transport and mobility. Commonly used techniques like the Einstein-approach using the Mean Square Displacement (MSD) as well as Auto-correlation-function (ACF) related techniques rely on strong assumptions about spatial isotropy and homogeneity tied to conditions on local symmetry, that are not satisfied in these confined geometries, making it especially hard to resolve interface-orthogonal particle dynamics. Still other techniques like jump-diffusion are only able to approximate relative mobility and require calibration for each system.
We propose a theoretical model for resolving absolute interface-perpendicular diffusion based on the time particles spend within subspaces of confined systems that accurately predicts diffusion for simple point-like particles like water. In addition, we also present an extension to that model taking into account internal deformational degrees of freedom that can affect the observed particle lifetime.
By application of the proposed models to water as well as Imidazolium-based ionic liquids, we confirm their accuracy and versatility in the analysis of complex particle dynamics thus also proving their applicability to confined geometries.