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.
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Acknowledgements
Author would like to express his gratitude to Prof Doug Cleaver, Prof Chris Breen and Dr Francis Clegg (Sheffield Hallam University) for provided insight and expertise that greatly assisted the research. This research was supported by New Generation Packaging (NEWGENPAK) project funded by Marie Curie Foundation under seven framework program of European research (agreement no. 290098).
Conflict of Interest The authors declare that they have no conflict of interest.
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Siminel, N. (2020). Investigation into Interlayer Water Structure in Na+- and Ca2+-Montmorillonite: A Molecular Dynamics Study. In: Tiginyanu, I., Sontea, V., Railean, S. (eds) 4th International Conference on Nanotechnologies and Biomedical Engineering. ICNBME 2019. IFMBE Proceedings, vol 77. Springer, Cham. https://doi.org/10.1007/978-3-030-31866-6_135
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DOI: https://doi.org/10.1007/978-3-030-31866-6_135
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