caa a22 4500 605487928 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1654-2 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1654-2 Montmorillonite interlayer surface chemistry: effect of magnesium ion substitution on cation adsorption [Elektronische Daten] [Lasse Lavikainen, Jukka Tanskanen, Timothy Schatz, Seppo Kasa, Tapani Pakkanen] 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. Springer-Verlag Berlin Heidelberg, 2015 Montmorillonite nationallicence Smectite nationallicence Phyllosilicate nationallicence Clay mineral nationallicence Bentonite nationallicence ESP : Electrostatic potential nationallicence Lavikainen Lasse Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Tanskanen Jukka Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Schatz Timothy B+Tech Oy, Laulukuja 4, 00420, Helsinki, Finland aut Kasa Seppo Posiva Oy, Olkiluoto, 27160, Eurajoki, Finland aut Pakkanen Tapani Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-7 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1654-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1654-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Lavikainen Lasse Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Tanskanen Jukka Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Schatz Timothy B+Tech Oy, Laulukuja 4, 00420, Helsinki, Finland aut NATIONALLICENCE 700 1- Kasa Seppo Posiva Oy, Olkiluoto, 27160, Eurajoki, Finland aut NATIONALLICENCE 700 1- Pakkanen Tapani Department of Chemistry, University of Eastern Finland, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-7 1432-881X 134:4<1 2015 134 214