| dc.contributor.author | Čapková, Pavla | |
| dc.contributor.author | Pospíšil, Miroslav | |
| dc.contributor.author | Miehé-Brendlé, Jocelyn | |
| dc.contributor.author | Trchová, Miroslava | |
| dc.contributor.author | Weiss, Zdeněk | |
| dc.contributor.author | Le Dred, Ronan | |
| dc.date.accessioned | 2006-11-08T06:28:15Z | |
| dc.date.available | 2006-11-08T06:28:15Z | |
| dc.date.issued | 2000 | |
| dc.identifier.citation | Journal of Molecular Modeling. 2000, vol. 6, no. 12, p. 600-607. | en |
| dc.identifier.issn | 1610-2940 | |
| dc.identifier.issn | 0948-5023 | |
| dc.identifier.uri | http://hdl.handle.net/10084/57902 | |
| dc.language.iso | en | en |
| dc.publisher | Springer | en |
| dc.relation.ispartofseries | Journal of Molecular Modeling | en |
| dc.relation.uri | https://doi.org/10.1007/s0089400060600 | en |
| dc.subject | intercalated clays | en |
| dc.subject | tetramethylammonium-clays | en |
| dc.subject | modeling | en |
| dc.subject | molecular mechanics | en |
| dc.subject | montmorillonite | en |
| dc.subject | beidellite | en |
| dc.title | Montmorillonite and beidellite intercalated with tetramethylammonium cations | en |
| dc.type | article | en |
| dc.identifier.location | Není ve fondu ÚK | en |
| dc.description.abstract-en | Abstract Molecular mechanics simulations, combined with X-ray powder diffraction and infrared spectroscopy, have been used in structure analysis of montmorillonite and beidellite intercalated with tetramethylammonium cations. A complex structure analysis provided us with the detailed structure model, including characterization of the disorder, the total sublimation energy and a charge distribution in the structure of intercalates. The calculated basal spacings (14.36 Å for TMA-montmorillonite and 14.12 Å for TMA-beidellite) are in good agreement with the experimental values (14.31 Å for TMA-montmorillonite and 14.147 Å for TMA-beidellite). Both intercalated structures exhibit positional and orientational disorder in the arrangement of TMA cations, and consequently disorder in layer-stacking. In the present work we analyse the effect of octahedral and tetrahedral substitutions in a 2:1 silicate layer on the arrangement of tetramethylammonium (TMA) cations in the interlayer space of montmorillonite and beidellite. The most significant difference between TMA-montmorillonite and TMA-beidellite is in the charge distribution on the TMA cations and silicate layer. The TMA-beidellite structure is highly polarized, the total charge on one TMA cation is +0.167 e–, while the total charge on the TMA cation in montmorillonite is +0.050 e–. | en |
| dc.identifier.doi | 10.1007/s0089400060600 | |
| dc.identifier.wos | 000168287700001 | |