Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels - from Monte Carlo modelling to experiment

Phys Chem Chem Phys. 2021 Feb 4;23(4):2981-2990. doi: 10.1039/d0cp05128d.

Abstract

In this article the results of statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of low aliphatic hydrocarbons in ZSM-5 (Si/Al = 28 or silicalite) are presented. The extension of the existing Dubbeldam's forcefield towards inclusion of the finite aluminium-containing zeolites is proposed and its applicability is verified experimentally for the sorption of linear and branched hydrocarbons. The FT-IR spectroscopy applicability to follow the kinetics of small hydrocarbon adsorption has been successfully verified by the application of the Crank solution for diffusion to spectroscopy derived results.