Molecular mechanics studies of montmorillonite intercalated with tetramethylammonium and trimethylphenylammonium

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 Angstrom and 15.36 Angstrom for MMT with TMPA are in good agreement with X-ray diffraction data.