A simple lattice gas model of diffusion of hard-core particles was used to describe the diffusive transport of two species of molecules in a one-dimensional zeolite channel. Dynamic Monte Carlo simulations showed that, taking into account an Arrhenius temperature dependence of the single-molecule diffusion coefficient, it was possible to explain many significant features of the temperature programmed desorption profiles observed in experiments. A closer comparison of the experimental curves and simulation data showed that it was not possible to reproduce the higher propane-than-toluene current near to the desorption peak which was seen in experiments. It was argued that this was caused by a violation of strict single-file behavior.

Diffusion of a Hydrocarbon Mixture in a One-Dimensional Zeolite Channel: an Exclusion Model Approach. S.Chatterjee, G.M.Schütz: Microporous and Mesoporous Materials, 2009, 125[1-2], 143-8