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Hydration Structure of the Barite (001)-Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations...

Publication Type
Journal
Journal Name
The Journal of Physical Chemistry C
Publication Date
Page Numbers
12236 to 12248
Volume
121
Issue
22

The three-dimensional structure of the barite (001)-water interface was studied using in situ
specular and non-specular X-ray reflectivity (XR). Displacements of the barium and sulfate
ions in the surface of a barite crystal and the interfacial water structure were defined in the
analyses. The largest relaxations (0.13 Å lateral and 0.08 Å vertical) were observed for the
barium and sulfate ions in the topmost unit cell layer, which diminished rapidly with depth.
The best fit structure identified four distinct adsorbed species, which in comparison with ...