Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations

Adsorption of paracresol and water into the silicalite-1 (MFI) zeolite has been investigated using canonical and grand-canonical Monte Carlo simulations. The most stable sites of adsorption of paracresol are found to be located at the channel intersections. Grand-canonical simulations have shown tha...

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Bibliographic Details
Published in:Journal of molecular modeling 2009-06, Vol.15 (6), p.573-579
Main Authors: Boulet, Pascal, Narasimhan, L., Berg’e-Lefranc, David, Kuchta, Bogdan, Schäf, Oliver, Denoyel, Renaud
Format: Article
Language:English
Subjects:
Adsorption
Algorithms
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computer Simulation
Cresols - chemistry
Models, Molecular
Molecular Medicine
Molecular Structure
Monte Carlo Method
Original Paper
Theoretical and Computational Chemistry
Thermodynamics
Water - chemistry
Zeolites - chemistry
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Summary:Adsorption of paracresol and water into the silicalite-1 (MFI) zeolite has been investigated using canonical and grand-canonical Monte Carlo simulations. The most stable sites of adsorption of paracresol are found to be located at the channel intersections. Grand-canonical simulations have shown that at low loading, water molecules adsorb preferably at the vicinity of paracresol molecules, whereas they are also located in the sinusoidal channels as the loading increases. In order to explain the experimental adsorption isotherm observed for the coadsorption of water and paracresol in the MFI zeolite we propose a new concept of apparent adsorption enthalpy that varies with the concentration of the solution. The mathematical expression for the apparent enthalpy is introduced in an adsorption isotherm model. We shall refer to this theoretical isotherm as a non-langmuirian isotherm. The non-linear expression for the apparent adsorption enthalpy accounts for a variable accessibility of the sites of adsorption with respect to the concentration of the solution. Figure Co-adsorption of paracresol and water in silicalite-1 zeolite and comparison between experimental and modelled adsorption isotherms.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-008-0417-6