Structure and properties of montmorillonite containing Ca2+, Sr2+, and Ba2+ cations simultaneously; Journal of Molecular Liquids; Vol. 382
| Parent link: | Journal of Molecular Liquids.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 382.— 2023.— Article number 121994, 13 p. |
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| Kolejni autorzy: | , , , , , , |
| Streszczenie: | 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 |
| Język: | angielski |
| Wydane: |
2023
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| Hasła przedmiotowe: | |
| Dostęp online: | https://doi.org/10.1016/j.molliq.2023.121994 |
| Format: | Elektroniczne Rozdział |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=673595 |
MARC
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| 200 | 1 | |a Structure and properties of montmorillonite containing Ca2+, Sr2+, and Ba2+ cations simultaneously |f Cailun Wang, Vyacheslav Fedorovich Myshkin, Evgeniy Vladimirovich Bespala [et al.] | |
| 203 | |a Текст |c электронный |b визуальный | ||
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| 300 | |a Title screen | ||
| 320 | |a References: 59 tit. | ||
| 330 | |a 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. | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t Journal of Molecular Liquids |c Amsterdam |n Elsevier Science Publishing Company Inc. | |
| 463 | 1 | |t Vol. 382 |v Article number 121994, 13 p. |d 2023 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a Montmorillonite | |
| 610 | 1 | |a Swelling | |
| 610 | 1 | |a Hydration | |
| 610 | 1 | |a MD simulation | |
| 610 | 1 | |a DiffusionInner-sphere complexes | |
| 610 | 1 | |a Outer-sphere complexes | |
| 610 | 1 | |a Cations | |
| 701 | 0 | |a Wang Cailun | |
| 701 | 1 | |a Myshkin (Mishkin) |b V. F. |c Physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1962- |g Vyacheslav Fedorovich |9 15653 | |
| 701 | 1 | |a Bespala |b E. V. |c engineer-physicist |c Associate Professor of Tomsk Polytechnic University, Candidate of Physical and Mathematical Sciences |f 1990- |g Evgeniy (Evgeny) Vladimirovich |y Tomsk |9 88593 | |
| 701 | 1 | |a Poberezhnikov |b A. D. |c physicist |c Senior Lecturer, Tomsk Polytechnic University |f 1981- |g Andrey Dmitrievich |9 20256 | |
| 701 | 1 | |a Baraban |b A. P. |g Aleksandr Petrovich | |
| 701 | 1 | |a Shukshina |b D. D. |g Darjya Dmitrievna | |
| 701 | 1 | |a Semenov |b D. A. |g Dmitry Andreevich | |
| 712 | 0 | 2 | |a National Research Tomsk Polytechnic University |9 27197 |4 570 |
| 801 | 0 | |a RU |b 63413507 |c 20240705 |g RCR | |
| 856 | 4 | |u https://doi.org/10.1016/j.molliq.2023.121994 |z https://doi.org/10.1016/j.molliq.2023.121994 | |
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