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Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies

Published online by Cambridge University Press:  02 January 2018

Anniina Seppälä ,
Eini Puhakka  and
Markus Olin
Anniina Seppälä*
Affiliation:
VTT Technical Research Centre of Finland Ltd, P.O. Box 1000, FI-02044 VTT, Finland
Eini Puhakka
Affiliation:
Laboratory of Radiochemistry, Department of Chemistry, P.O. Box 55, FI-00014 University of Helsinki, Finland
Markus Olin
Affiliation:
VTT Technical Research Centre of Finland Ltd, P.O. Box 1000, FI-02044 VTT, Finland
*
*E-mail: [email protected]
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Abstract

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The swelling and cation exchange properties of montmorillonite are fundamental in a wide range of applications ranging from nanocomposites to catalytic cracking of hydrocarbons. The swelling results from several factors and, though widely studied, information on the effects of a single factor at a time is lacking. In this study, density functional theory (DFT) calculations were used to obtain atomic-level information on the swelling of montmorillonite. Molecular dynamics (MD) was used to investigate the swelling properties of montmorillonites with different layer charges and interlayer cationic compositions. Molecular dynamics calculations, with CLAYFF force field, consider three layer charges (−1.0, −0.66 and −0.5 e per unit cell) arising from octahedral substitutions and interlayer counterions of Na, K and Ca. The swelling curves obtained showed that smaller layer charge results in greater swelling but the type of the interlayer cation also has an effect. The DFT calculations were also seen to predict larger d values than MD. The formation of 1, 2 and 3 water molecular layers in the interlayer spaces was observed. Finally, the data from MD calculations were used to predict the selfdiffusion coefficients of interlayer water and cations in different montmorillonites and in general the coefficient increased with increasing water content and with decreasing layer charge.

Keywords

molecular dynamicsdensity functional theorylayer chargemontmorilloniteswellingdiffusion
Type
Research Article
Information
Clay Minerals , Volume 51 , Issue 2 , May 2016 , pp. 197 - 211
Creative Commons
Creative Common License - CCCreative Common License - BY
Copyright © The Mineralogical Society of Great Britain and Ireland 2016 This is an Open Access article, distributed under the terms of the Creative Commons Attribution license. (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted re-use, distribution, and reproduction in any medium, provided the original work is properly cited.
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2016

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