Abstract
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 Å and 15.36 Å for MMT with TMPA are in good agreement with X-ray diffraction data.
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Janeba, D., Čapková, P. & Weiss, Z. Molecular Mechanics Studies of Montmorillonite Intercalated with Tetramethylammonium and Trimethylphenylammonium. J Mol Model 4, 176–182 (1998). https://doi.org/10.1007/s0089480040176
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DOI: https://doi.org/10.1007/s0089480040176