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Modelling of Intercalated Clay Minerals

P. Čapková, R. A. J. Driessen, M. Numan, H. Schenk, Z. Weiss, and Z. Klika

Laboratory of Crystallography, AIMS, University of Amsterdam, 1018 WV Amsterdam, The Netherlands

 

Abstract: Molecular mechanics simulations in Cerius2 modelling environment have been used to investigate the structure of montmorillonites, intercalated with aluminium complex cations. Two different intercalating species have been investigated: 1. Keggin cation (ideal and hydrolyzed) and 2. gibbsite-like polymers, arranged in two layers in the interlayer of montmorillonites. The results of molecular simulations showed that the position, orientation, and concentration of Keggin cations in the interlayer space depends on the degree of hydrolysis. The average values of basal spacings for different degree of hydrolysis are within the range of 19.51--20.05 10-10 m. in the case of gibbsite-like polymers, arranged in two layers in the interlayer of montmorillonites, basal spacing depends on the mutual position of Al-OH polymers. Average basal spacings for different arrangements of Al(OH)3 fragments are in the range of 19.58-20.06 10-10 m. Molecular simulations also showed that for both intercalating species no two-dimensional ordering of complex cations can occur in the interlayer of montmorillonites.

Full paper in Portable Document Format: 521a1.pdf

 

Chemical Papers 52 (1) 1–6 (1998)

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