| dc.contributor.author | Čapková, Pavla | |
| dc.contributor.author | Driessen, Rene A.J. | |
| dc.contributor.author | Numan, Milco | |
| dc.contributor.author | Schenk, Henk | |
| dc.contributor.author | Weiss, Zdeněk | |
| dc.contributor.author | Klika, Zdeněk | |
| dc.date.accessioned | 2007-08-22T07:42:08Z | |
| dc.date.available | 2007-08-22T07:42:08Z | |
| dc.date.issued | 1998 | |
| dc.identifier.citation | Clays and Clay Minerals. 1998, vol. 46, no. 3, p. 232-239. | en |
| dc.identifier.issn | 0009-8604 | |
| dc.identifier.uri | http://hdl.handle.net/10084/62148 | |
| dc.language.iso | en | en |
| dc.publisher | Clay Minerals Society | en |
| dc.relation.ispartofseries | Clays and Clay Minerals | en |
| dc.relation.uri | https://doi.org/10.1346/CCMN.1998.0460302 | en |
| dc.subject | Al-cations | en |
| dc.subject | intercalation | en |
| dc.subject | molecular simulation | en |
| dc.subject | montmorillonite | en |
| dc.subject | structure | en |
| dc.title | Molecular simulations of montmorillonite intercalated with aluminum complex cations. Part I: Intercalation with [Al13O4(OH)(24+x)(H2O)(12−x)]((7−x)+) | en |
| dc.type | article | en |
| dc.identifier.location | Ve fondu ÚK | en |
| dc.description.abstract-en | The structure of montmorillonite intercalated with [Al1304(OH)(24+x)(H20)(l2- x)] (7-x)+ cations
(Al-13((7-x)+) for short), where x = 0, 2 and 4, has been studied using the Cerius z modeling environment. The
Crystal Packer module used in the present study takes into account only the nonbonded interactions
between the silicate layer and the Keggin cations. Minimization of the total sublimation energy led to
the following conclusions: the structure of the interlayer (that is, the orientation of Keggin cations and
the basal spacing) depends on the charge of cations (that is, on the degree of hydrolysis, x). The values
of basal spacings in the range 19.38-20.27 Å have been obtained, depending on the charge and arrangement
of cations in the interlayer. The dominating contribution to the total sublimation energy comes from
the electrostatic interactions. Translations of Al-13((7-x)+) cations along the 2:1 layers give only small fluctuations
of the total sublimation energy and basal spacings. No preference for the position of Al-13((7-x)+) cations
in the interlayer of montmorillonite was found during translation along the 2:1 layers. This result confirmed
the inhomogeneous distribution of cations in the interlayer and turbostratic stacking of layers. | en |
| dc.identifier.doi | 10.1346/CCMN.1998.0460302 | |
| dc.identifier.wos | 000075523200002 | |