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Issue 9, 2004
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Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane–ferrierite system revisited

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Abstract

The adsorption of linear alkanes in zeolite ferrierite is reinvestigated using a recently developed forcefield based on the anisotropic united atom (AUA) potential scheme with no futher readjustment. The simulation model is able to reproduce the subtle changes in adsorption site occupancies of n-alkanes (n = 3–7) in ferrierite in good agreement with experimental data.

Graphical abstract: Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane–ferrierite system revisited

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Article information


Submitted
05 Mar 2004
Accepted
05 Apr 2004
First published
14 Apr 2004

Phys. Chem. Chem. Phys., 2004,6, 2015-2017
Article type
Communication

Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane–ferrierite system revisited

P. Pascual and A. Boutin, Phys. Chem. Chem. Phys., 2004, 6, 2015
DOI: 10.1039/B403424D

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