Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure

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Title:Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure
Creators:
Vos Burchart, Erik de
Linden, Bert van der
Bekkum, Herman van
Graaf, Bastiaan van de
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 57, 4, pp. 675-680

Abstract

The effect of the adsorption of <i>p</i>-xylene on the all-silica MFI-structure is simulated with our molecular mechanics model. From experimental measurements it is known that the symmetry of the framework changes from monoclinic (space group <i>P2</i><sub>1</sub>/n.1.1.) towards orthorhombic (space group <i>P2</i><sub>1</sub><i>2</i><sub>1</sub><i>2</i><sub>1</sub>) upon adsorption of <i>p</i>-xylene up to eight molecules per unit cell. The experimentally observed change in the geometry of the zeolite upon <i>p</i>-xylene adsorption is compared with that calculated by molecular mechanics. For the calculations our force field for all-silica zeolites is used in combination with the MM3 force field for organic molecules. Parameters for the organic-zeolite interactions are obtained by combination of the two force fields.

Title:Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure
Creators:
Vos Burchart, Erik de
Linden, Bert van der
Bekkum, Herman van
Graaf, Bastiaan van de
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:57
Number:4
Page Range:pp. 675-680
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19920675UNSPECIFIED
ID Code:60
Item Type:Article
Deposited On:06 Feb 2009 16:38
Last Modified:06 Feb 2009 15:38

Citation

Vos Burchart, Erik de; Linden, Bert van der; Bekkum, Herman van; Graaf, Bastiaan van de (1992) Molecular Mechanics Studies on MFI Type Zeolites. 1. Effect of p-Xylene Adsorption on the Zeolite Structure. Collection of Czechoslovak Chemical Communications, 57 (4). pp. 675-680. ISSN 0010-0765

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