A one-dimensional lattice-gas model for simulating diffusion in channel pores with side pockets: The analytical approach and kinetic Monte Carlo technique

The diffusion of particles adsorbed in a one-dimensional channel with side pockets is investigated in the framework of a lattice-gas model. The concentration dependencies of the tracer, center-of-mass and Fickian diffusion coefficients are calculated for some representative values of the lateral interactions between molecules. Using simple ideas about the molecule diffusion we propose the analytical expressions for the diffusion coefficients. The theoretical dependencies are compared with the numerical data obtained by kinetic Monte Carlo simulations. The data obtained by the two quite different methods well coincide in the whole concentration and wide interaction regions.

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► The diffusion of particles adsorbed on an one-dimensional heterogeneous lattice is investigated.
► We derived the analytical expressions for the diffusion coefficients.
► The theoretical expressions are checked using Monte Carlo simulations.
► Almost perfect coincidence between the numerical data and theoretical dependencies is obtained.