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Investigation into Interlayer Water Structure in Na+- and Ca2+-Montmorillonite: A Molecular Dynamics Study

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dc.contributor.author SIMINEL, N.
dc.date.accessioned 2020-05-30T12:22:29Z
dc.date.available 2020-05-30T12:22:29Z
dc.date.issued 2019
dc.identifier.citation SIMINEL, N. Investigation into Interlayer Water Structure in Na+- and Ca2+-Montmorillonite: A Molecular Dynamics Study. In: ICNMBE: International conference on Nanotechnologies and Biomedical Engineering: proc. of the 4rd intern. conf., Sept. 18-21 : Program & Abstract Book , 2019. Chişinău, 2019, p. 153. ISBN 978-9975-72-392-3. en_US
dc.identifier.isbn 978-9975-72-392-3
dc.identifier.uri https://doi.org/10.1007/978-3-030-31866-6_135
dc.identifier.uri http://repository.utm.md/handle/5014/8487
dc.description Access full text - https://doi.org/10.1007/978-3-030-31866-6_135 en_US
dc.description.abstract Swelling clays play significant roles in current industry. Molecular dynamics simulations have been performed to investigate the swelling properties, hydration behaviour and mobility of interlayer molecules of Na+- and Ca2+-montmorillonites. More specifically, to characterize the structure and energetics of Na+ and Ca2+ adsorption as functions of water content; the relationships between the coordination environments of clay surface–interlayer water–exchangeable cations; the influence of cation hydration energy on the dynamics and swelling mechanism of clays; and the influence of charge distribution on all of the above. Establishing an understanding of these clay/water systems is viewed as a sensible foundation for the more complex systems. en_US
dc.language.iso en en_US
dc.publisher Tehnica UTM en_US
dc.rights Attribution-NonCommercial-NoDerivs 3.0 United States *
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/us/ *
dc.subject molecular dynamics en_US
dc.subject montmorillonite en_US
dc.subject water en_US
dc.subject diffusion en_US
dc.title Investigation into Interlayer Water Structure in Na+- and Ca2+-Montmorillonite: A Molecular Dynamics Study en_US
dc.type Article en_US


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