MOLECULAR SIMULATIONS OF MONTMORILLONITE INTERCALATED WITH ALUMINUM COMPLEX CATIONS - PART II - INTERCALATION WITH AL(OH)(3)-FRAGMENT POLYMERS

The Crystal Packer module in the Cerius(2) modeling environment has be en used to study the structure of montmorillonite intercalated with Al (OH)(3)-fragment (gibbsite-like) polymers. Basal spacings in gibbsite- like polymers arranged in 2 layers in the interlayer of montmorillonit e varied in the range 19.54-20.13 Angstrom, depending on the type and arrangement of Al(OH), fragments. The inhomogeneous distribution of in tercalating species in the interlayer and, consequently, the turbostra tic stacking of layers has been found for gibbsite-like polymers as we ll as in the case of Keggin cations (Capkova et al. 1998). The dominat ing contribution to the total sublimation energy comes from electrosta tic interactions for both intercalating species, gibbsite-like polymer s and Keggin cations.