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

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 Dubbeldam's forcefield for inclusion of the finite Al-containing zeolites is proposed.