Practical problems, like the invention of materials for more energy efficient water desalination, beg for understanding of the arrangement of water molecules and dissolved species near surfaces, and how that molecular structure affects transport. I will highlight surprising results that have emerged from a multi-pronged approach to the problem, including 1) a hydrodynamics-based interpretation of Interfacial Force Microscope experiments implying that water immediately adjacent to a hydrophilic
surface is unusually viscous, 2) an effort, based on Density Functional total energy optimization, to learn what molecular structural motifs favor two-dimensional wetting of metals and oxides, and 3) a first-principles study of NaCl doping of bulk ice Ih.
*Work supported by the DOE Office of Basic Energy Sciences, Division of
Materials Science and Engineering. Sandia is operated by the Lockheed Martin Company for the USDOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
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