Modelling of intercalated clay minerals

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dc.contributor.authorČapková, Pavla
dc.contributor.authorDriessen, Rene A.J.
dc.contributor.authorNuman, Milco
dc.contributor.authorSchenk, Henk
dc.contributor.authorWeiss, Zdeněk
dc.contributor.authorKlika, Zdeněk
dc.date.accessioned2007-08-30T08:15:40Z
dc.date.available2007-08-30T08:15:40Z
dc.date.issued1998
dc.description.abstract-enMolecular mechanics simulations in Cerius(2) modelling environment have been used to investigate the structure of montmorillonites, intercalated with aluminium complex cations. Two different intercalating species have been investigated: 1. Keggin cation (ideal and hydrolyzed) and 2. gibbsite-like polymers, arranged in two layers in the interlayer of montmorillonites. The results of molecular simulations showed that the position, orientation, and concentration of Keggin cations in the interlayer space depends on the degree of hydrolysis. The average values of basal spacings for different degree of hydrolysis are within the range of 19.51--20.05 10(-10) m. in the case of gibbsite-like polymers, arranged in two layers in the interlayer of montmorillonites, basal spacing depends on the mutual position of Al-OH polymers. Average basal spacings for different arrangements of Al(OH)(3) fragments are in the range of 19.58-20.06 10(-10) m. Molecular simulations also showed that for both intercalating species no two-dimensional ordering of complex cations can occur in the interlayer of montmorillonites.en
dc.identifier.citationChemical Papers. 1998, vol. 52, no. 1, p. 1-6.en
dc.identifier.issn0366-6352
dc.identifier.issn1336-9075
dc.identifier.locationNení ve fondu ÚKen
dc.identifier.urihttp://hdl.handle.net/10084/62352
dc.identifier.wos000073544600001
dc.language.isoenen
dc.publisherChemický ústav Slovenskej akadémie vieden
dc.relation.ispartofseriesChemical Papersen
dc.titleModelling of intercalated clay mineralsen
dc.typearticleen

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