title: Molecular simulations of water and paracresol in MFI zeolite--a Monte Carlo study.
abstract: Paracresol is a protein-bound toxin that is not efficiently eliminated by the hemodialysis method. Monte Carlo simulations in grand-canonical (GCMC) and canonical ensembles were performed to investigate the adsorption of paracresol and water in silicalite-1 zeolite. GCMC simulations using a configurational-biased algorithm show that four paracresol molecules are adsorbed at the channel intersections per unit cell of silicalite-1. The adsorption isotherms of water with and without the presence of paracresol at the intersections were investigated. A cooperative phenomenon in the process of coadsorption has been observed: at very low chemical potential, paracresol facilitates the penetration of water into silicalite-1. This mechanism is interpreted in terms of the properties of the zeolite and paracresol molecules. A thermodynamic cycle is used to calculate the adsorption energy of paracresol in silicalite-1. The calculated adsorption energy reasonably agrees with the experimental data.
authors.affiliation: Laboratoire Chimie Provence, University of Provence Aix-Marseille I, II and III and UMR-CNRS 6264, Avenue Escadrille Normandie-Niemen, 13397 Marseille Cedex 20, France.
authors.forename: L
authors.initials: L
authors.lastname: Narasimhan
authors.forename: Pascal
authors.initials: P
authors.lastname: Boulet
authors.forename: Bogdan
authors.initials: B
authors.lastname: Kuchta
authors.forename: Oliver
authors.initials: O
authors.lastname: Schaef
authors.forename: Renaud
authors.initials: R
authors.lastname: Denoyel
authors.forename: Philippe
authors.initials: P
authors.lastname: Brunet
mesh_terms: D000327:Adsorption; D003408:Cresols / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*; D017641:Zeolites / Q000737:chemistry*
chemical_list: D003408:Cresols; D014867:Water; D017641:Zeolites; C032538:4-cresol