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Title: Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties
Authors: BECKER, Thijs 
NELISSEN, Kwinten 
Partoens, Bart
VAN DEN BROECK, Christian 
Issue Date: 2014
Source: PHYSICAL REVIEW E, 90 (5), (ART N° 052139)
Abstract: We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self- and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self- and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting.
Notes: Becker, T (reprint author), Hasselt Univ, B-3590 Diepenbeek, Belgium.
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ISSN: 1539-3755
DOI: 10.1103/PhysRevE.90.052139
ISI #: 000345251500004
Category: A1
Type: Journal Contribution
Validations: ecoom 2015
Appears in Collections:Research publications

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