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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: French-German Session: Membranes and Porous Materials I

CPP 3.1: Hauptvortrag

Montag, 9. März 2026, 09:30–10:00, ZEU/LICH

Theory and Modeling of Fluid Adsorption and Transport in Nanoporous Materials — •Benoit Coasne — CNRS/University Grenoble Alpes, Grenoble, France — Institut Laue-Langevin, Grenoble, France

Nanoporous materials are at the heart of numerous important applications: adsorption (gas sensing, chromatography), energy (hydrogen storage, fuel cells and batteries), environment (phase separation, water treatment, nuclear waste storage), etc. Among these materials, nanoporous solids which have pores of the order of nm (e.g. active carbons, zeolites), are particularly interesting as ultraconfinement in their porosity leads to novel adsorption and transport phenomena. In this talk, we will present how molecular simulation and statistical physics allows developing models for adsorption and transport in these extremely confining materials. We will see how simple thermodynamic modeling allows rationalizing adsorption by considering reminiscent capillarity at vanishing lengthscales. Then, we will show how transport in nanoporous media can be described without having to rely on macroscopic concepts such as hydrodynamics. In particular, using parameters and coefficients available to experiments, we will see how transport coefficients can be rigorously upscaled using simple models such as intermittent brownian motion and free volume theory.

Keywords: Nanoconfined fluids; Nanoporous materials; Molecular simulation and theory; Thermodynamics of adsorption; Dynamics and transport