Importance of boundary effects in diffusion of hydrocarbon molecules in a one-dimensional zeolite channel

Chatterjee, Sakuntala
Schütz, Gunter M.
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Single-file diffusion of propane and toluene molecules inside a narrow, effectively one-dimensional zeolite pore was experimentally studied by Czaplewski {\sl et al.} Using a stochastic lattice gas approach, we obtain an analytical description of this process for the case of single-component loading. We show that a good quantitative agreement with the experimental data for the desorption temperature of the hydrocarbon molecules can be obtained if the desorption process from the boundary is associated with a higher activation energy than the diffusion process in the bulk. We also present Dynamical Monte Carlo simulation results for two-component loading which demonstrate in agreement with the experimental findings the effects of mutual blockage of the molecules due to single-file diffusion.
Comment: Revised and final version
Condensed Matter - Statistical Mechanics, Condensed Matter - Materials Science