Diffusion of light alkanes

The results for the diffusion coefficients obtained from MD calculations follow the expected trend, based on the differences of mass and shape of the molecules. When compared to the available experimental data, the MD results indicate that the simulations can indeed provide a realistic representation of the microscopic process of diffusion of light alkanes in the pores of zeolites as long as reliable force fields to represented the zeolite and sufficiently long trajectories are used. 

The diffusion of light alkanes in sihcalite has been studied by several different experimental methods, including both macroscopic and microscopic techniques. Representative results are summarized in Fig. 16. A similar general pattern has also been observed for other systems for which the experimental data are less complete. 

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