Structure and properties of montmorillonite containing Ca2+, Sr2+, and Ba2+ cations simultaneously
| Parent link: | Journal of Molecular Liquids.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 382.— 2023.— Article number 121994, 13 p. |
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| Other Authors: | , , , , , , |
| Summary: | Title screen Most raw montmorillonites (MMT) used for radioactive waste disposal (HLW) contain Ca in the interlayer space. When HLW and MMT come into contact, various ions, such as Sr2+ and Ba2+, enter the mineral. Therefore, the article presents the results of modeling, based on molecular dynamics, for four different models for the replacement of part of Ca2+ with Sr2+ and Ba2+ ions in Ca-MMT. The general trend of MMT swelling does not change significantly after the introduction of Sr2+ and Ba2+ ions. The diffusion coefficient of water molecules increases with an increase in the number of H2O layers between mineral layers or the presence of a certain amount of large radius ions in the series Ca-MMT, Ca-Ba-MMT, Ca-Sr-MMT, Ca-Sr-Ba-MMT. It shown that in the state of single-layer clay hydration, all the studied cations form outer-sphere complexes. During two-layer clay hydration, Ca2+ tends to form outer-sphere complexes, while Sr2+ and Ba2+ ions predominantly form inner-sphere complexes. With a further increase in the number of water molecules, the interaction of Ca2+ with the basal surface of the MMT mineral layer increases. Текстовый файл AM_Agreement |
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2023
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| Online Access: | https://doi.org/10.1016/j.molliq.2023.121994 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=673595 |