Molecular Dynamics Study of Diffusion Behaviors of CO2 and N2 Confined to a Uni-directional Zeolite Structure

A study of a molecular dynamic simulation was conducted to investigate the diffusion characteristics of the guest molecules, which diffuse into uni-directional zeolitic structures. Because of the complex and narrow micro-pore structures the zeolites possess, an observation of the anomalous diffusion behavior was reported. In particular, single-file diffusion occurs when the zeolites have an unconnected, narrow, single channel, which hinders the mutual passage of guest molecules. In this work, the diffusion behavior of the mixture consisting of CO2 and N-2 in the zeolite of TON, which has an unconnected single channel, was investigated. Afterward, the change in diffusion behavior for TON anchored with the functional group selected as the amino group was also investigated.