Issue 15, 2006
From the journal:

Physical Chemistry Chemical Physics

Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

Bei Liu*ab  and  Berend Smitab  

* Corresponding authors

a Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Normale Supérieure, 46 allée d’Italie, Lyon, France

b Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, Amsterdam, The Netherlands
E-mail: bliu@science.uva.nl

Abstract

The applicability of a recently proposed force field of Calero et al. (J. Am. Chem. Soc., 2004, 126, 11377) to Na–MOR zeolites is evaluated. The Henry law coefficients of ethane and C5–C9 as well as the adsorption isotherms of ethane, propane, butane, and hexane in various Na–MOR zeolites are computed and compared with experimental values. These comparisons show that the new force field is suitable for Na–MOR zeolites. Furthermore, this force field is used to study the effects of sodium cations on the adsorption behavior of larger alkanes, such as C4–C7, in MOR-type zeolites. These simulations give a better understanding of the underlying mechanisms of the cations’ position and density influence on adsorption. In addition, a characteristic pressure named “reversal pressure” is introduced which characterizes the efficiency of the presence of cations in zeolites.

Graphical abstract: Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

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Article information

DOI
https://doi.org/10.1039/B517774J
Article type
Paper
Submitted
16 Dec 2005
Accepted
08 Feb 2006
First published
24 Feb 2006

Phys. Chem. Chem. Phys., 2006,8, 1852-1857

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Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

B. Liu and B. Smit, Phys. Chem. Chem. Phys., 2006, 8, 1852 DOI: 10.1039/B517774J

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