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Titolo:
Molecular simulation of adsorption equilibria of xylene isomer mixtures infaujasite zeolites. A study of the cation exchange effect on adsorption selectivity
Autore:
Lachet, V; Buttefey, S; Boutin, A; Fuchs, AH;
Indirizzi:
Univ Paris Sud, Chim Phys Lab, UMR 8000 CNRS, F-91405 Orsay, France Univ Paris Sud Orsay France F-91405 UMR 8000 CNRS, F-91405 Orsay, France
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 1, volume: 3, anno: 2001,
pagine: 80 - 86
SICI:
1463-9076(2001)3:1<80:MSOAEO>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
MONTE-CARLO SIMULATIONS; GASEOUS P-XYLENE; Y-ZEOLITES; AROMATIC-HYDROCARBONS; NEUTRON-DIFFRACTION; COMPUTER-SIMULATION; CRYSTAL-STRUCTURE; BAY ZEOLITES; NAY ZEOLITE; BENZENE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
36
Recensione:
Indirizzi per estratti:
Indirizzo: Boutin, A Inst Francais Petr, 1-4 Ave Bois Preau, F-92852 Rueil Malmaison,France Inst Francais Petr 1-4 Ave Bois Preau Rueil Malmaison France F-92852
Citazione:
V. Lachet et al., "Molecular simulation of adsorption equilibria of xylene isomer mixtures infaujasite zeolites. A study of the cation exchange effect on adsorption selectivity", PHYS CHEM P, 3(1), 2001, pp. 80-86

Abstract

Grand canonical ensemble Monte Carlo simulations of the adsorption properties of several model faujasite zeolites were performed using the statistical bias method. The results enable a better understanding of the effect of cation exchange in the selective adsorption of binary mixtures of para- and meta-xylene isomers. The NaY/KY reversal of adsorption selectivity (from m-to p-xylene) can be accounted for by a simultaneous change in the size of the cation and a displacement of the potassium cation towards the centre ofthe supercage; this gives rise to a complete rearrangement of the adsorption potential energy surface. BaX is shown to be selective in p-xylene because of the sufficient size of the barium cation. Increasing the number of cations in the NaY faujasite model had a similar effect on selectivity to increasing the cation size. On the basis of our simulations, we predict that NaX should be only weakly selective in favour of one or the other xylene isomer. We also predict that adding a small amount of water molecules could enhance the adsorption selectivity in favour of p-xylene.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 13/07/20 alle ore 18:08:33