Issue 13, 2005
From the journal:

Physical Chemistry Chemical Physics

Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

Merijn Schenk,*a   Berend Smit,bc   Theo L. M. Maesend  and  Thijs J. H. Vlugte  

* Corresponding authors

a Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Hönggerberg, Zürich, Switzerland
E-mail: merijn@igc.phys.chem.ethz.ch
Tel: +41-1-6334239

b Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, Amsterdam, The Netherlands

c CECAM (Centre Européen de Calcul Atomique et Moléculaire), Ecole Normale Supérieure, 46 Allée d’Italie, Lyon Cedex 7, France

d ChevronTexaco, Energy Technology Company, Chevron Way 100, Richmond, California, USA

e Condensed Matter and Interfaces, Debye Institute, Utrecht University, P.O. Box 80000, Utrecht, The Netherlands

Abstract

A new force field for the simulation of the adsorption of cycloalkanes in nanoporous silica affords a significant improvement over any previously employed force field. The simulated isotherms reproduce the most salient features in the experimental isotherms extremely well. The study of cyclo-pentane, -hexane, and -heptane adsorption in MFI-type silica indicates an inflection for cyclopentane but not for cyclohexane at intermediate pressure. If corroborated by experiments, such an inflection point would afford an excellent calibration point for further force field developments. At low pressures, mixture isotherms of cyclohexane and n-hexane show a temperature dependence on the selectivity in accordance with recent results by J. P. Fox and S. P. Bates, J. Phys. Chem., 2004, 108, 17136. This dependence is caused by a difference in temperature dependence of the Henry coefficient for both molecules. At high pressures entropy effects due to packing always favor the sorption of n-hexane. Furthermore, the influence of the flexibility of the zeolite framework on the adsorption of these rather bulky molecules is investigated. It is found that this influence of the flexibility on the adsorption of cyclohexane is as small as with n-alkanes.

Graphical abstract: Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

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Article information

DOI
https://doi.org/10.1039/B504006J
Article type
Paper
Submitted
18 Mar 2005
Accepted
19 May 2005
First published
01 Jun 2005

Phys. Chem. Chem. Phys., 2005,7, 2622-2628

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Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

M. Schenk, B. Smit, T. L. M. Maesen and T. J. H. Vlugt, Phys. Chem. Chem. Phys., 2005, 7, 2622 DOI: 10.1039/B504006J

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