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dc.contributor.authorPospíšil, Miroslav
dc.contributor.authorČapková, Pavla
dc.contributor.authorWeissmannová, Helena
dc.contributor.authorKlika, Zdeněk
dc.contributor.authorTrchová, Miroslava
dc.contributor.authorChmielová, Marta
dc.contributor.authorWeiss, Zdeněk
dc.date.accessioned2006-10-23T09:41:34Z
dc.date.available2006-10-23T09:41:34Z
dc.date.issued2003
dc.identifier.citationJournal of Molecular Modeling. 2003, vol. 9, no. 1, p. 39-46.en
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttp://hdl.handle.net/10084/57300
dc.description.abstractThe intercalation process and the structure of montmorillonite intercalated with [rhodamine B](+) cations have been investigated using molecular modeling (molecular mechanics and molecular dynamics simulations), X-ray powder diffraction and IR spectroscopy. The structure of the intercalate depends strongly on the concentration of rhodamine B in the intercalation solution. The presence of two phases in the intercalated structure was revealed by modeling and X-ray powder diffraction: (i) phase with basal spacing 18 Angstrom and with bilayer arrangement of guests and (ii) phase with average basal spacing 23 Angstrom and with monolayer arrangement of guests. In both phases the monomeric and dimeric arrangement can coexist in the interlayer space. Three types of dimers in the interlayer structure have been found by modeling: (i) H-dimer (head-to-head arrangement) present in the 18 Angstrom phase, (ii) sandwich type of the head-to-tail arrangement (present in the 23 Angstrom phase) and (iii) J-dimer (head-to-tail arrangement) present in the 23 Angstrom phase.en
dc.language.isoenen
dc.publisherSpringeren
dc.relation.ispartofseriesJournal of Molecular Modelingen
dc.relation.urihttps://doi.org/10.1007/s00894-002-0107-8
dc.subjectmontmorilloniteen
dc.subjectintercalateen
dc.subjectrhodamine Ben
dc.subjectmolecular mechanicsen
dc.subjectmolecular dynamicsen
dc.titleStructure analysis of montmorillonite intercalated with rhodamine B: modeling and experimenten
dc.typearticleen
dc.identifier.locationNení ve fondu ÚKen
dc.identifier.doi10.1007/s00894-002-0107-8
dc.identifier.wos000181619000006


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