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

• 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
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-008-0417-6

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.