Title
Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Melville, N.Y. :American Physical Society ,
Subject
Physics
Source (journal)
Physical review : E : statistical, nonlinear, and soft matter physics / American Physical Society. - Melville, N.Y., 2001 - 2015
Volume/pages
90(2014) :5 , 16 p.
ISSN
1539-3755
1550-2376
1539-3755
Article Reference
052139
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/ca0b66/9493.pdf
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