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Molecular Simulation Volume 32, 2006 - Issue 10-11
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Original Articles

Prediction of adsorption equilibria of water–methanol mixtures in zeolite NaA by molecular simulation

T. Kristóf Department of Physical Chemistry, Pannon University, P.O. Box 158, H-8201, Veszprém, HungaryCorrespondence[email protected]
,
É. Csányi Department of Physical Chemistry, Pannon University, P.O. Box 158, H-8201, Veszprém, Hungary
,
G. Rutkai Department of Physical Chemistry, Pannon University, P.O. Box 158, H-8201, Veszprém, Hungary
&
L. Merényi Eötvös Loránd Geophysical Institute, Columbus u. 17–23, H-1145, Budapest, Hungary
Pages 869-875 | Received 01 Jun 2006, Accepted 01 Jul 2006, Published online: 31 Jan 2007
 
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Abstract

Predictions for the adsorption of mixtures of water and methanol in zeolite NaA are reported. The pressure dependence of the adsorption properties such as equilibrium amounts of adsorption and isosteric heats of adsorption are calculated at 378 K by molecular simulations using effective pair potential models. These data are also determined for the adsorption from liquid mixtures. The models predict selectivity inversion in the investigated range of pressure. The change in adsorption ratios can partly be explained by the structural characteristics of the system.

Acknowledgements

This work has been supported by the Hungarian Scientific Research Fund (Grant No. OTKA K 63322).

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