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Montmorillonite interlayer surface chemistry: effect of magnesium ion substitution on cation adsorption

  • Lasse P. Lavikainen
  • Jukka T. Tanskanen
  • Timothy Schatz
  • Seppo Kasa
  • Tapani A. Pakkanen
Regular Article

Abstract

Montmorillonite is a clay mineral and the main component in bentonite clay, which is utilized in various applications including its planned use as a buffer material for long-term nuclear waste disposal. In the present paper, a quantum chemical study is presented providing an insight into montmorillonite structure and its surface chemistry, which plays a key role in understanding montmorillonite behavior at the molecular level. A model is first designed by calculating the positions of Mg-substitutions in the octahedral sheet of the layer structure. This model is then used to study (1) charge distribution in the system and (2) the energetics of Na+/Ca2+ cation adsorption on the interlayer surfaces. The results show and verify that the Mg-substitutions are positive charge deficits and the only significant charge defects in the structure. Therefore, the energetics of cation adsorption is found to correlate linearly with the inverse distances between cations and Mg-substitutions in a dry, fully periodic montmorillonite lattice.

Keywords

Montmorillonite Smectite Phyllosilicate Clay mineral Bentonite 

Abbreviation

ESP

Electrostatic potential

Notes

Acknowledgments

Financial support provided by the Finnish Funding Agency for Technology and Innovation TEKES and the European Union/European Regional Development Fund (ERDF) for the “Sliding Surfaces” project and Posiva Oy are gratefully acknowledged. The computations were made possible by use of the Finnish Grid Infrastructure resources.

Supplementary material

214_2015_1654_MOESM1_ESM.pdf (207 kb)
Supplementary material 1 (PDF 207 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Lasse P. Lavikainen
    • 1
  • Jukka T. Tanskanen
    • 1
  • Timothy Schatz
    • 2
  • Seppo Kasa
    • 3
  • Tapani A. Pakkanen
    • 1
  1. 1.Department of ChemistryUniversity of Eastern FinlandJoensuuFinland
  2. 2.B+Tech OyHelsinkiFinland
  3. 3.Posiva OyEurajokiFinland

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