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dc.contributor.authorPospíšil, Miroslav
dc.contributor.authorČapková, Pavla
dc.contributor.authorWeiss, Zdeněk
dc.contributor.authorMaláč, Zdeněk
dc.contributor.authorŠimoník, Josef
dc.date.accessioned2006-11-01T10:12:50Z
dc.date.available2006-11-01T10:12:50Z
dc.date.issued2002
dc.identifier.citationJournal of Colloid and Interface Science. 2002, vol. 245, issue 1, p. 126-132.en
dc.identifier.issn0021-9797
dc.identifier.urihttp://hdl.handle.net/10084/57634
dc.description.abstractIntercalation of octadecylamine (ODAMIN) into Na montmorillonite based on the ion–dipole interaction was investigated using molecular mechanics and molecular dynamics simulations combined with X-ray powder diffraction. Molecular modeling revealed the interlayer structure of the ODAMIN–montmorillonite intercalate, the charge distribution on the host layer and guest species, and the energy characteristics, i.e., the total sublimation energy and it's individual contributions (electrostatic and Van der Waals). The present study showed the development of the interlayer structure, basal spacing, and exfoliation energy in dependence on the ODAMIN content.en
dc.language.isoenen
dc.publisherElsevieren
dc.relation.ispartofseriesJournal of Colloid and Interface Scienceen
dc.relation.urihttps://doi.org/10.1006/jcis.2001.7956en
dc.subjectmontmorilloniteen
dc.subjection-dipole interactionen
dc.subjectoctadecylamineen
dc.subjectintercalationen
dc.subjectmolecular modelingen
dc.subjectmolecular mechanicsen
dc.subjectmolecular dynamicsen
dc.titleIntercalation of octadecylamine into montmorillonite: Molecular simulations and XRD analysisen
dc.typearticleen
dc.identifier.locationNení ve fondu ÚKen
dc.identifier.doi10.1006/jcis.2001.7956
dc.identifier.wos000173221900015


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