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

Published online by Cambridge University Press:  28 February 2024

P. Čapková ,
R. A. J. Driessen ,
M. Numan ,
H. Schenk ,
Z. Weiss  and
Z. Klika
P. Čapková
Affiliation:
Laboratory of Crystallography, AIMS, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands Faculty of Mathematics and Physics, Charles University Prague, Ke Karlovu 5, 12116 Prague, Czech Republic
R. A. J. Driessen
Affiliation:
Laboratory of Crystallography, AIMS, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
M. Numan
Affiliation:
Laboratory of Crystallography, AIMS, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
H. Schenk
Affiliation:
Laboratory of Crystallography, AIMS, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
Z. Weiss
Affiliation:
Central Analytical Laboratory, Technical University Ostrava, 70833 Ostrava, Czech Republic
Z. Klika
Affiliation:
Central Analytical Laboratory, Technical University Ostrava, 70833 Ostrava, Czech Republic
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Abstract

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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.

Keywords

Al-CationGibbsite-like PolymersIntercalationMolecular SimulationsMontmorillonite
Type
Research Article
Information
Clays and Clay Minerals , Volume 46 , Issue 3 , June 1998 , pp. 240 - 244
Copyright
Copyright © 1998, The Clay Minerals Society

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