Molecular Mechanics Studies of Montmorillonite Intercalated with Tetramethylammonium and Trimethylphenylammonium
| Autor: | Zdeněk Weiss, Pavla Čapková, D. Janeba |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Tetramethylammonium
Materials science Organic Chemistry Intercalation (chemistry) Inorganic chemistry Molecular mechanics Catalysis Silicate Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Montmorillonite Computational Theory and Mathematics chemistry Optical materials Physical and Theoretical Chemistry Clay minerals |
| Zdroj: | Journal of Molecular Modeling. 4:176-182 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s0089480040176 |
| Popis: | The intercalation of organoammonium cations into smectite structure is the important step in the technology of non-linear optical materials. In this study we investigated the structure of montmorillonite (MMT), intercalated with two organoammonium cations : tetramethylammonium (TMA) and trimethylphenylammonium (TMPA) using molecular mechanics simulations. The studies were focused to following aspects: arrangement of organoammonium cations in the interlayer, their positions and orientation with respect to silicate layers and their anchoring to the layers. The calculated (basal) d-spacings for MMT with TMA 14.29 A and 15.36 A for MMT with TMPA are in good agreement with X-ray diffraction data. |
| Databáze: | OpenAIRE |
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