Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1

TL;DR

This study uses Monte Carlo simulations to explore how confinement and channel blocking in silicalite-1 influence n-butane adsorption and diffusion, revealing limitations on adsorption processes and deviations from classical models.

Contribution

It provides a theoretical analysis of how structural confinement affects adsorption and diffusion in zeolites, highlighting effects not captured by traditional models.

Findings

Confinement and channel blocking limit adsorption and desorption.

Maximum loading exceeds Langmuir model predictions under certain conditions.

Structural effects significantly influence adsorption dynamics.

Abstract

Dynamic Monte Carlo simulations for the open coarse-grained model of MFI type zeolite were used to study the dynamics of adsorption and diffusion of n-butane in silicalite-1. We demonstrated the influence of the confinement of the structure of zeolite channels on both the dynamics of the adsorption process and the maximum loading of adsorbate. We showed that the confinement and channel blocking limit the adsorption and desorption processes. Moreover, they cause the maximum loading in the zeolite structure for moderate pressures to be higher than the one redicted by the Langmuir model for a flat and homogeneous system.