Crossover from normal diffusion to single-file diffusion of particles in a one-dimensional channel: LJ particles in zeolite zsm-22

Abstract

The crossover from normal Fickian diffusion, where mean-squared displacement goes as t to single-file diffusion, where <z2> t 0.5 is studied as function of particle size confined in zeolite zsm-22 using molecular dynamics simulations. The simulation results indicate that the crossover is smooth as the particle size increases and the diffusion reaches single file through a series of subdiffusion processes. A small number of mutual passage of particles can destroy the correlated single-file diffusion. The density dependence on single-file mobility obtained from molecular dynamics simulations are in very good agreement with theoretical predictions.