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

P. Čapková
1998 Clays and clay minerals  
The Crystal Packer module in the Cerius 2 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 A, depending on the type and arrangement of AI(OH) 3 fragments. The inhomogeneous distribution of intercalating species in the interlayer and, consequently, the turbostratic stacking of
more » ... atic stacking of layers has been found for gibbsite-like polymers as well as in the case of Keggin cations (Capkov~i 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.
doi:10.1346/ccmn.1998.0460303 fatcat:3jdcukwxf5cs3lihuf6h3brivq