The response to compression of the zeolite gismondine, which is the natural counterpart of the synthetic zeolite P, was explored by synchrotron X-ray powder diffraction experiments with a non penetrating pressure transmitting medium and by Car Parrinellomolecular dynamics simulations. In the range Pamb-7.4 GPa, no pressure-induced amorphization occurs and the cell volume decrease is approximately 8%. The corresponding bulk modulus (K0 = 63.8(2) GPa) is one of the highest found to date forzeolites studied under the same conditions. The pressure-induced cell modifications arefound to be reversible upon decompression up to about 4 GPa. Gismondine is found tobe more compressible along a and c with respect to b, and shows a tendency from monoclinicity towards tetragonality with increasing pressure. The results of the Molecular Dynamics simulations made it possible to rationalize at the microscopic levelthe slope variation observed in the volume-pressure curve and to explain the role of the framework and extraframework atoms in the deformation mechanism. Upon compression, the Ca coordination number increases and the water molecules organizethemselves in a different supra-molecular arrangement. Interestingly the pressure induced deformation mechanism described here is similar to that found in gismondineupon dehydration under vacuum.

GISMONDINE UNDER HP: DEFORMATION MECHANISM AND RE-ORGANIZATION OF THE EXTRA-FRAMEWORK SPECIES / C., Betti; E., Fois; E., Mazzuccato; C., Medici; S., Quartieri; G., Tabacchi; Vezzalini, Maria Giovanna; V., Dmitriev. - In: MICROPOROUS AND MESOPOROUS MATERIALS. - ISSN 1387-1811. - STAMPA. - 103(2007), pp. 190-209.

GISMONDINE UNDER HP: DEFORMATION MECHANISM AND RE-ORGANIZATION OF THE EXTRA-FRAMEWORK SPECIES.

VEZZALINI, Maria Giovanna;
2007

Abstract

The response to compression of the zeolite gismondine, which is the natural counterpart of the synthetic zeolite P, was explored by synchrotron X-ray powder diffraction experiments with a non penetrating pressure transmitting medium and by Car Parrinellomolecular dynamics simulations. In the range Pamb-7.4 GPa, no pressure-induced amorphization occurs and the cell volume decrease is approximately 8%. The corresponding bulk modulus (K0 = 63.8(2) GPa) is one of the highest found to date forzeolites studied under the same conditions. The pressure-induced cell modifications arefound to be reversible upon decompression up to about 4 GPa. Gismondine is found tobe more compressible along a and c with respect to b, and shows a tendency from monoclinicity towards tetragonality with increasing pressure. The results of the Molecular Dynamics simulations made it possible to rationalize at the microscopic levelthe slope variation observed in the volume-pressure curve and to explain the role of the framework and extraframework atoms in the deformation mechanism. Upon compression, the Ca coordination number increases and the water molecules organizethemselves in a different supra-molecular arrangement. Interestingly the pressure induced deformation mechanism described here is similar to that found in gismondineupon dehydration under vacuum.
103
190
209
GISMONDINE UNDER HP: DEFORMATION MECHANISM AND RE-ORGANIZATION OF THE EXTRA-FRAMEWORK SPECIES / C., Betti; E., Fois; E., Mazzuccato; C., Medici; S., Quartieri; G., Tabacchi; Vezzalini, Maria Giovanna; V., Dmitriev. - In: MICROPOROUS AND MESOPOROUS MATERIALS. - ISSN 1387-1811. - STAMPA. - 103(2007), pp. 190-209.
C., Betti; E., Fois; E., Mazzuccato; C., Medici; S., Quartieri; G., Tabacchi; Vezzalini, Maria Giovanna; V., Dmitriev
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/460540
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