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Diffusion of normal alkanes in one-dimensional zeolites is theoreticallystudied on the basis of the stochastic equation formalism. The calculateddiffusion coefficient accounts for the vibrations of the diffusing molecule andzeolite framework, molecule-zeolite interaction, and specific structure of thezeolite. It is shown that when the interaction potential is predominantlydetermined by the zeolite pore structure, the diffusion coefficient variesperiodically with the number of carbon atoms of the alkane molecule, aphenomenon called resonant diffusion. A criterion for observable resonance isobtained from the balance between the interaction potentials of the moleculedue to the atomic and pore structures of the zeolite. It shows that thediffusion is not resonant in zeolites without pore structure, such as ZSM-12.Moreover, even in zeolites with developed pore structure no resonant dependenceof the diffusion constant can be detected if the pore structure energy barriersare not at least three times higher than the atomic structure energy barriers.The role of the alkane molecule vibrations is examined as well and a surprisingeffect of suppression of the diffusion in comparison with the case of a rigidmolecule is observed. This effect is explained with the balance between thestatic and dynamic interaction of the molecule and zeolite.

Resonant diffusion of normal alkanes in zeolites: Effect of the zeolite structure and alkane molecule vibrations