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Accounting for adsorption and desorption in Lattice-Boltzmann simulations

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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Submitted on : Thursday, October 30, 2014 - 6:51:46 PM
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Maximilien Levesque, Magali Duvail, Ignacio Pagonabarraga, Daan Frenkel, Benjamin Rotenberg. Accounting for adsorption and desorption in Lattice-Boltzmann simulations. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩. ⟨hal-01078977⟩



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