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Kinetics and equilibrium of multicomponent adsorption on chiraly templated surfaces
Author(s) -
Szabelski Paweł,
Talbot Julian
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20107
Subject(s) - adsorption , kinetics , thermodynamics , chemistry , materials science , physics , classical mechanics
In this contribution we propose a simple model of adsorption of a binary (racemic) mixture on a chiraly templated surface. As an example, the adsorption of a liquid mixture of enantiomers on a chiral stationary phase (CSP) is considered. In particular, we study the effect of the lateral interactions in the adsorbed phase on the kinetic and equilibrium isotherms of the enantiomers. Additionally, we investigate the influence of the composition of the surface on the performance of the CSP in the presence of the lateral interactions. To that end, the adsorption of the mixture is modeled by using Monte Carlo simulations as well as by applying an analytical approach involving rate equations coupled with the Mean Field Approximation (MFA). The predictions of the theory are found to be in good agreement with the results of the simulations. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1779–1786, 2004