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Titolo:
Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite
Autore:
Smirnov, KS;
Indirizzi:
Delft Univ Technol, Lab Appl Organ Chem & Catalysis, NL-2628 BL Delft, Netherlands Delft Univ Technol Delft Netherlands NL-2628 BL 28 BL Delft, Netherlands Univ Sci & Tech Lille Flandres Artois, CNRS, Lab Spectrochim Infrarouge & Raman, LASIR, F-59655 Villeneuve Dascq, France Univ Sci & Tech Lille Flandres Artois Villeneuve Dascq France F-59655 ce
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 31, volume: 105, anno: 2001,
pagine: 7405 - 7413
SICI:
1520-6106(20010809)105:31<7405:CMSOIO>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELECTRONEGATIVITY EQUALIZATION METHOD; BRONSTED ACIDIC SITES; MOLECULAR-DYNAMICS; FORCE-FIELD; ADSORBED ACETONITRILE; AB-INITIO; SIMULATION; CONFINEMENT; ADSORPTION; MORDENITE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
42
Recensione:
Indirizzi per estratti:
Indirizzo: Smirnov, KS Delft Univ Technol, Lab Appl Organ Chem & Catalysis, Julianalaan 136, NL-2628 BL Delft, Netherlands Delft Univ Technol Julianalaan 136 Delft Netherlands NL-2628 BL
Citazione:
K.S. Smirnov, "Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite", J PHYS CH B, 105(31), 2001, pp. 7405-7413

Abstract

Adsorption of the acetonitrile molecules in HY zeolite was studied by a combination of the molecular dynamics technique and the electronegativity equalization method. A potential describing the hydrogen bonding between the basic CH3CN molecule and an acidic OH group of zeolite was parametrized on the basis of experimental data. The results of the MD simulations show that the interaction of the molecule with the OH groups strongly influences the equilibrium geometry of the zeolite hydroxyls. The local environment of theOH groups in the HY lattice is calculated to play an important role for the structure and dynamics of the adsorption complexes of the acetonitrile with the zeolite hydroxyls, and for charge distribution in the adsorbed molecules. Particularly, the calculations reveal that the acetonitrile is polarized to a larger extent in the H-bonded complex with OIH groups than upon the interaction with the O-2 hydroxyls and that the former OH groups are morestrongly perturbed by the adsorption. Results of the study are expected tobe used as a starting point for the modeling studies of the acetonitrile adsorbed in H-forms of other zeolite structures.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/03/20 alle ore 13:43:32