D. Janeba et al., Molecular mechanics studies of montmorillonite intercalated with tetramethylammonium and trimethylphenylammonium, J MOL MODEL, 4(6), 1998, pp. 176-182
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 trimethylph
enylammonium (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 layer
s 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 goo
d agreement with X-ray diffraction data.