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dc.contributor.authorKovář, Petr
dc.contributor.authorPospíšil, Miroslav
dc.contributor.authorMalý, Petr
dc.contributor.authorKlika, Zdeněk
dc.contributor.authorČapková, Pavla
dc.contributor.authorHoráková, Petra
dc.contributor.authorValášková, Marta
dc.date.accessioned2009-10-05T06:38:23Z
dc.date.available2009-10-05T06:38:23Z
dc.date.issued2009
dc.identifier.citationJournal of Molecular Modeling. 2009, vol. 15, no. 11, p. 1391-1396.en
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttp://hdl.handle.net/10084/76102
dc.description.abstractThe surface area of various types of montmorillonites (MMT) with different values of layer charge plays a very important role in surface arrangement of methylene blue cations (MB). Photoluminescence measurements can be strongly or partially influenced by this surface arrangement of cations. For these reasons and on the basis of our previous results, molecular simulations were performed for various types of montmorillonites covered with methylene blue cations. Adsorption of methylene blue cations on Na-Wyoming MMT surface is different from Ca-Cheto MMT. In the case of Wyoming with a lower layer charge, MB cations lie parallel to the silicate layer for all investigated samples. On the other hand, Cheto surface is covered with a higher amount of MB cations. The results obtained from molecular modeling indicate that MB lies parallel to low loading case and become tilted with respect to layer for a higher loading. Moreover, a higher amount of MB cations covering the silicate layer are much less energy-stable. A higher loading of MB cations leads to aggregates but at low loading MB cations degrade to monomers.en
dc.language.isoenen
dc.publisherSpringeren
dc.relation.ispartofseriesJournal of Molecular Modelingen
dc.relation.urihttps://doi.org/10.1007/s00894-009-0507-0en
dc.subjectintercalationen
dc.subjectmethylene blueen
dc.subjectsurfaceen
dc.subjectmolecular simulationsen
dc.subjectmontmorilloniteen
dc.subjectsorptionen
dc.titleMolecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blueen
dc.typearticleen
dc.identifier.locationNení ve fondu ÚKen
dc.identifier.doi10.1007/s00894-009-0507-0
dc.identifier.wos000269857500009


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