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. - 103:1-3(2007), pp. 190-209. [10.1016/j.micromeso.2007.01.051]

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.
2007
103
1-3
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. - 103:1-3(2007), pp. 190-209. [10.1016/j.micromeso.2007.01.051]
C., Betti; E., Fois; E., Mazzuccato; C., Medici; S., Quartieri; G., Tabacchi; Vezzalini, Maria Giovanna; V., Dmitriev
File in questo prodotto:
File Dimensione Formato  
GismHP-MMMM.pdf

Accesso riservato

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 2.2 MB
Formato Adobe PDF
2.2 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/460540
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 39
  • ???jsp.display-item.citation.isi??? 38
social impact