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dc.contributor.authorČapková, Pavla
dc.contributor.authorDriessen, Rene A.J.
dc.contributor.authorSchenk, Henk
dc.contributor.authorWeiss, Zdeněk
dc.date.accessioned2007-08-31T08:21:47Z
dc.date.available2007-08-31T08:21:47Z
dc.date.issued1997
dc.identifier.citationJournal of Molecular Modeling. 1997, vol. 3, no. 11, p. 467-472.en
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttp://hdl.handle.net/10084/62389
dc.language.isoenen
dc.publisherSpringeren
dc.relation.ispartofseriesJournal of Molecular Modelingen
dc.relation.urihttps://doi.org/10.1007/s008940050064en
dc.subjectmolecular mechanicsen
dc.subjectintercalated claysen
dc.subjectkeggin cationen
dc.titleInterlayer Porosity in Montmorillonite Intercalated with Keggin-like Cation Studied by Molecular Mechanics Simulationen
dc.typearticleen
dc.identifier.locationNení ve fondu ÚKen
dc.description.abstract-enMolecular mechanics simulation using Cerius(2) modeling environment have been used to investigate the structure of montmorillonite, intercalated with Keggin-like cation(7+). Present work is focused to the strategy of modelling in case of intercalated layered structures and to investigation of structure parameters characterizing the interlayer porosity, that means: the interlayer distance, the position, orientation and distribution of Keggin cations in the interlayer space and the stacking of layers. Molecular simulations revealed the structure of the interlayer and led to the following conclusions: In the most stable configuration the 3-fold axis of Keggin cation is perpendicular to the silicate layer. This orientation of Keggin cations leads to the basal spacing 19.51 (10(-10) m). Energy minimization during the translation of Keggin cation along the silicate layer gives only small fluctuations of basal spacing and no correlation has been found between the shift of cation along the layers and the value of basal spacing. No systematic relationship has been found between the shift of cation and crystal energy and no systematic relationship exists between the mutual shift of two successive layers and the values of basal spacing and crystal energy. Consequently, no two-dimensional ordering of Keggin cations in the interlayer and no regular stacking of layers can be expected. X-ray diffraction diagrams obtained for montmorillonites, intercalated with Keggin cation, confirm present conclusions.en
dc.identifier.doi10.1007/s008940050064
dc.identifier.wosA1997YH50300001


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