Accounting for adsorption and desorption in lattice Boltzmann simulations

Maximilien Levesque, Magali Duvail, Ignacio Pagonabarraga, Daan Frenkel, and Benjamin Rotenberg
Phys. Rev. E 88, 013308 – Published 19 July 2013

Abstract

We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of arbitrary complexity. Lattice Boltzmann simulations made it possible to solve numerically the coupled Navier-Stokes equations of fluid dynamics and Nernst-Planck equations of electrokinetics in complex, heterogeneous media. With the moment propagation scheme, it became possible to extract the effective diffusion and dispersion coefficients of tracers, or solutes, of any charge, e.g., in porous media. Nevertheless, the dynamical properties of tracers depend on the tracer-surface affinity, which is not purely electrostatic and also includes a species-specific contribution. In order to capture this important feature, we introduce specific adsorption and desorption processes in a lattice Boltzmann scheme through a modified moment propagation algorithm, in which tracers may adsorb and desorb from surfaces through kinetic reaction rates. The method is validated on exact results for pure diffusion and diffusion-advection in Poiseuille flows in a simple geometry. We finally illustrate the importance of taking such processes into account in the time-dependent diffusion coefficient in a more complex porous medium.

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  • Received 29 January 2013

DOI:https://doi.org/10.1103/PhysRevE.88.013308

©2013 American Physical Society

Authors & Affiliations

Maximilien Levesque1,2,3,*, Magali Duvail1,2,4, Ignacio Pagonabarraga5, Daan Frenkel6, and Benjamin Rotenberg1,2

  • 1UPMC Univ Paris 06, UMR 7195, PECSA, F-75005, Paris, France
  • 2CNRS, UMR 7195, PECSA, F-75005, Paris, France
  • 3Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
  • 4Institut de Chimie Séparative de Marcoule, UMR 5257, CEA-CNRS-Université Montpellier 2-ENSCM, Site de Marcoule, BP 17171, F-30207 Bagnols-sur-Cèze, France
  • 5Departament de Física Fonamental, Universitat de Barcelona, 08028 Barcelona, Spain
  • 6Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

  • *maximilien.levesque@gmail.com

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Issue

Vol. 88, Iss. 1 — July 2013

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