Modeling molecular diffusion in channel networks via displacements between the channel segments

Molecular diffusion in channel networks (zeolite silicalite-1) is studied by molecular trajectories as a sequence of displacements between the individual channel segments. Alternatively to the method introduced by Karger (J. Karger, J. Phys. Chem., 1991, 95, 5558) for predicting correlated diffusion anisotropy in channel networks, in this concept the diffusants are assumed "to lose their memory" on moving through a channel segment rather than a channel intersection. The pros and cons of this novel approach are illustrated by analysing own simulations with 1-butene as a diffusant.