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

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

2005-02-15

arxiv.org/abs/cond-mat/0502368v1

Physics

Condensed Matter

Materials Science

Material presented on ISSHAC2004 conference, accepted in Applied Surface Science

Scientific paper

10.1016/j.apsusc.2005.02.051

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.

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