Abstract
A molecular dynamics study of diffusion of n-butane and benzene in ITQ-4 and L zeolites is performed with the aim of understanding the differences between single file diffusion and ordinary diffusion. The former allows the molecular passing, whereas the latter appears when narrow channels preclude molecular passing. Two zeolites with monodimensional channels with loops are selected for studying the two mechanisms of diffusion. The effects of loading, molecular shape, and channel size are investigated in relation with the corresponding diffusion mechanism.
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