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Molecular Simulation Volume 30, 2004 - Issue 9: Molecular Simulation of Zeolites
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Original Articles

Adsorption of Linear Alkanes in Zeolite Ferrierite from Molecular Simulations

Pierre Pascual Laboratoire de Chimie Physique, UMR 8000, CNRS, Université Paris-Sud, Bâtiment 349, 91405, Orsay, France; Institut Français du Pétrole, Rueil-Malmaison, 92852, France
,
Anne Boutin Laboratoire de Chimie Physique, UMR 8000, CNRS, Université Paris-Sud, Bâtiment 349, 91405, Orsay, FranceCorrespondence[email protected]
,
Philippe Ungerer Laboratoire de Chimie Physique, UMR 8000, CNRS, Université Paris-Sud, Bâtiment 349, 91405, Orsay, France; Institut Français du Pétrole, Rueil-Malmaison, 92852, France
,
Bernard Tavitian Institut Français du Pétrole, Rueil-Malmaison, 92852, France
&
Alain H. Fuchs Laboratoire de Chimie Physique, UMR 8000, CNRS, Université Paris-Sud, Bâtiment 349, 91405, Orsay, France
Pages 593-599 | Received 01 Mar 2004, Accepted 01 Apr 2004, Published online: 31 Jan 2007
 
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Abstract

The adsorption of linear alkanes in zeolite ferrierite is investigated using a recently developed forcefield based on the anisotropic united atom potential scheme. The simulation model is able to reproduce the subtle changes in adsorption sites occupancies of n-alkanes (n=3–7) in ferrierite with a good agreement with experimental data.

Acknowledgements

Sofia Calero and Berend Smit are gratefully acknowledged for fruitful discussions.

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