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. Author manuscript; available in PMC: 2012 Dec 21.
Published in final edited form as: J Am Chem Soc. 2011 Nov 23;133(50):20521–20527. doi: 10.1021/ja208687a

Figure 1.

Figure 1

(a) Microscopic clay structure (Red: O, White: H, Yellow: Si, Green: Al, Cyan: Mg atoms). The side and top views of the pyrophyllite clay sheet show the hydroxyl (−OH) groups that are parallel to the sheet. In talc (top view shown), the −OH groups are perpendicular to the sheet and can participate in hydrogen bonds with water. In fluorotalc (not shown), the talc −OH groups are replaced by F atoms. (b) Part of the simulation setup for studying the clay - water interface. The blue box is the observation volume, v, used to probe density fluctuations. (c) Simulation setup for determining contact angles.