title: Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method.
abstract: We present here a computational model based on the lattice Boltzmann scheme to investigate the accessibility of active adsorption sites in hierarchical porous materials to adsorbates in a flowing liquid. By studying the transport and adsorption of tracers after they enter the pore space of the virtual sample, we characterize their kinetics as they pass through the pore space and adsorb on the solid-liquid interface. The model is validated on simple geometries with a known analytical solution. We then use it to investigate the influence of regular grooves or disordered roughness on the walls of a slit pore geometry, looking at the impact on adsorption and transport. In particular, we highlight the importance of adsorption site accessibility, which depends on the shape and connectivity of the pore space as well as the fluid flow profile and velocity.
authors.affiliation: École Normale Supérieure, PSL Research University, Département de Chimie, Sorbonne Universités - UPMC Univ Paris 06, CNRS UMR 8640 PASTEUR, 24 rue Lhomond, 75005 Paris, France.|Laboratoire de Synthèse et Fonctionnalisation des Céramiques, UMR 3080 Saint-Gobain CREE/CNRS, 550 Avenue Alphonse Jauffret, 84306 Cavaillon, France.
authors.forename: Jean-Mathieu
authors.initials: JM
authors.lastname: Vanson
authors.affiliation: PSL Research University, Chimie ParisTech, CNRS, Institut de Recherche de Chimie Paris, 75005 Paris, France.
authors.forename: François-Xavier
authors.identifier: 0000-0001-5318-3910
authors.initials: FX
authors.lastname: Coudert
authors.affiliation: Laboratoire de Synthèse et Fonctionnalisation des Céramiques, UMR 3080 Saint-Gobain CREE/CNRS, 550 Avenue Alphonse Jauffret, 84306 Cavaillon, France.
authors.forename: Michaela
authors.identifier: 0000-0002-9777-4912
authors.initials: M
authors.lastname: Klotz
authors.affiliation: École Normale Supérieure, PSL Research University, Département de Chimie, Sorbonne Universités - UPMC Univ Paris 06, CNRS UMR 8640 PASTEUR, 24 rue Lhomond, 75005 Paris, France.
authors.forename: Anne
authors.identifier: 0000-0003-4209-1652
authors.initials: A
authors.lastname: Boutin