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Molecular Mechanics Studies of Montmorillonite Intercalated with Tetramethylammonium and Trimethylphenylammonium

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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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Authors and Affiliations

  1. Faculty of Mathematics and Physics, Charles University Prague, Ke Karlovu 3, CZ-121 16, Praha 2, Czech Republic

    Daniel Janeba & Pavla Čapková

  2. Central Analytical Laboratory, Technical University Ostrava, CZ-708 33, Ostrava, Czech Republic

    Zdeněk Weiss

Authors
  1. Daniel Janeba
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  2. Pavla Čapková
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  3. Zdeněk Weiss
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Correspondence to Daniel Janeba.

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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

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