Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment
Maciej
Strzempek, 
a
Karolina
Tarach,
a
Kinga
Góra-Marek,
a
Fernando
Rey,
b
Miguel
Palomino,
b
Susana
Valencia
b
and
Witold
Piskorz
*a
a
Karolina
Tarach,
a
Kinga
Góra-Marek,
a
Fernando
Rey,
b
Miguel
Palomino,
b
Susana
Valencia
b
and
Witold
Piskorz
*a
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.
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