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The "template" effect of the extra-framework content on zeolite compression; the case of yugawaralite

Ettore Fois, Gloria Tabacchi, Rossella Arletti, Simona Quartieri and Giovanna Vezzalini
The "template" effect of the extra-framework content on zeolite compression; the case of yugawaralite
American Mineralogist (January 2005) 90 (1): 28-35

Abstract

The microscopic behavior of the Ca-zeolite yugawaralite has been studied by ab initio molecular dynamics simulations adopting experimental cell parameters obtained at pressures up to approximately 9 GPa. Pressure-induced volume contraction occurs via rotations of quasi-rigid TO (sub 4) tetrahedra that reduce the size of the channels in which the extra-framework species are located. Such rotations are governed by deformation of the coordination polyhedron of Ca, which is made up of water and framework O atoms. Contraction of the Ca-H (sub 2) O distance is favored at moderate pressure; at higher pressure the shortening of Ca-framework O atom distances becomes prevalent. The hydrogen bond network plays a fundamental role in the overall response to pressure. Our results indicate that the high-P-induced deformation of the framework structure is strictly correlated to the extra-framework species that act as "templates" in the compression process.


ISSN: 0003-004X
EISSN: 1945-3027
Coden: AMMIAY
Serial Title: American Mineralogist
Serial Volume: 90
Serial Issue: 1
Title: The "template" effect of the extra-framework content on zeolite compression; the case of yugawaralite
Affiliation: Universita dell'Insubria, DSCA, Como, Italy
Pages: 28-35
Published: 200501
Text Language: English
Publisher: Mineralogical Society of America, Washington, DC, United States
References: 33
Accession Number: 2005-023522
Categories: Mineralogy of silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 6 tables
Secondary Affiliation: Universita di Modena, ITA, ItalyUniversita di Messina, ITA, Italy
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute.
Update Code: 200512
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