Regensburg 2022 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 9: Modeling and Simulation of Soft Matter (joint session CPP/DY)
CPP 9.9: Vortrag
Montag, 5. September 2022, 17:15–17:30, H39
Water transport in soft nanoporous materials: Impact of mechanical response on dynamics, slippage and permeance — •Alexander Schlaich1,2, Matthieu Vandamme3, Marie Plazanet2, and Benoit Coasne2 — 1Stuttgart Center for Simulation Science (SC SimTech), University of Stuttgart, Germany — 2Univ. Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France — 3Navier, Ecole des Ponts, Univ. Gustave Eiffel, CNRS, Marne-la-Vallee, France
Transport of water in soft porous materials is relevant to applications such as ultrafiltration and reverse osmosis processes, where polymeric membranes are employed in filtration/separation, or energy related processes. While water transport in hard porous materials such as porous silica glasses is well studied, the situation in soft matter is much more puzzling and remains unclear due to the combination of surface heterogeneity, the diffuse boundary location and pore deformations due to mechanical stresses.
In this work we study water in chemically realistic hydrophobic pores at different thermodynamic and mechanical conditions using atomistic molecular dynamics simulations. In detail, we analyze pore swelling, adsorption and confinement effects as well as microscopic diffusion mechanisms and transport effects due to pore size fluctuations. Strikingly, we find that hydrodynamic continuum models remain valid for planar flow of water even in monolayer confinement in soft pores.