Molecular Simulations of Montmorillonite Intercalated with Aluminum Complex Cations. Part II: Intercalation with Al(OH)3-Fragment Polymers

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Abstract
The Crystal Packer module in the Cerius2 modeling environment has been 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 montmorillonite varied in the range 19.54–20.13 Å, depending on the type and arrangement of Al(OH)3 fragments. The inhomogeneous distribution of intercalating species in the interlayer and, consequently, the turbostratic stacking of layers has been found for gibbsite-like polymers as well as in the case of Keggin cations (Čapková et al. 1998). The dominating contribution to the total sublimation energy comes from electrostatic interactions for both intercalating species, gibbsite-like polymers and Keggin cations.