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Accounting for adsorption and desorption in Lattice Boltzmann simulations | | Maximilien Levesque
; Magali Duvail
; Ignacio Pagonabarraga
; Daan Frenkel
; Benjamin Rotenberg
; | | Date: |
11 Mar 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.
Associated to 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, but
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 on the
time-dependent diffusion coefficient in a more complex porous medium. | | Source: | arXiv, 1303.2470 | | Services: | Forum | Review | PDF | Favorites | |
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