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How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces

TitleHow Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces
Publication TypeJournal Article
Year of Publication2016
AuthorsHocine S, Hartkamp R, Siboulet B, Duvail M, Coasne BA, Turq P., Dufreche J-F
JournalThe Journal of Physical Chemistry C
Volume120
Issue2
Pagination963-973
Date PublishedJan-21-2016
ISSN1932-7447
Abstract

We investigate the Stern layer of charged silicawater interfaces by calculating the ionsurface interaction from molecular dynamics simulations. The McMillanMayer potentials of mean force between a charged oxygen site and a lithium or cesium cation have been calculated. Contact ion pairs (CIPs) are important for the adsorption and desorption of ions, especially for lithium. An activation energy appears, which can result in a large estimated relaxation time. In the case of lithium, time scales needed to bind or unbind ions to and from the surface are found to be very long (up to the order of seconds for some surfaces), which implies that molecular dynamics cannot always be fully equilibrated. This work provides a new image of the Stern layer: it is not a continuous layer but a set of Bjerrum pairs. As a matter of fact, quantitative (macroscopic) treatments of such systems with localized surface charges require a three-dimensional model, contrary to the more commonly used one- or two-dimensional theoretical treatments.

URLhttp://pubs.acs.org/doi/10.1021/acs.jpcc.5b08836
DOI10.1021/acs.jpcc.5b08836
Short TitleJ. Phys. Chem. C
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