Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: French-German Session: Simulation Methods and Modeling of Soft Matter III
CPP 21.4: Vortrag
Dienstag, 10. März 2026, 10:30–10:45, ZEU/0255
Adsorption Thermodynamics and Kinetics of Complex Fluids: Physical Modeling of Surface Saturation, Reservoir Depletion, Lateral Interactions, and Collective Effects — •Nada Ben Amor1,2, Daniela Bauer1, Benjamin Braconnier1, and Benoit Coasne2,3 — 1IFP Energies nouvelles, 92852 Rueil-Malmaison, France — 2Université Grenoble Alpes, CNRS, LIPhy, F-38000 Grenoble, France — 3Institut Laue Langevin, F-38042 Grenoble, France
Adsorption at solid surfaces is considered a promising technique to capture and remove emerging pollutants such as PFAS from water. However, a major gap in the literature remains in modeling complex adsorption mechanisms. Three key factors were identified for modeling adsorption thermodynamics and kinetics: surface saturation, reservoir depletion, and lateral interactions. While the first is captured by the celebrated Langmuir model, reservoir depletion, which is crucial for assessing adsorption in batch and dynamic experiments, is often neglected in classical kinetic models. Lateral interactions are also important for pollutants like PFAS as they undergo cooperative adsorption. A 2D lattice gas model with two- and three-body lateral interactions is solved using mean-field and quasi-chemical approximations. The resulting thermodynamics lead to a phase diagram predicting complex adsorption isotherms in agreement with available experiments as well as a first-order dilute to dense phase transition. A mixed-order kinetic model including all three factors is proposed and both thermodynamic and kinetic models are successfully applied to experimental data.
Keywords: adsorption kinetics; adsorption thermodynamics; lateral interactions; reservoir depletion; mixed-order kinetics