Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations |
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Authors: | Pascal Boulet L Narasimhan David Berg’e-Lefranc Bogdan Kuchta Oliver Schäf Renaud Denoyel |
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Institution: | (1) Laboratoire Chimie Provence, University Aix-Marseille I, II and III, UMR-CNRS 6264, Avenue Escadrille Normandie-Niemen, F-13397 Marseille, France |
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Abstract: | 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. |
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Keywords: | Adsorption in porous materials Adsorption isotherm Coadsorption Molecular simulations Monte Carlo simulations Non-langmurian adsorption isotherm model Paracresol Uremic toxins Zeolites |
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