255003 Microscopic and Macroscopic Properties of Interfacial Water

Monday, October 29, 2012
Hall B (Convention Center )
Tuan A. Ho1, Raja Kirthi Kalluri2, Dimitrios V. Papavassiliou1 and Alberto Striolo1, (1)School of Chemical Biological and Materials Engineering, The University of Oklahoma, Norman, OK, (2)School of Chemical, Biological and Materials Engineering, The University of Oklahoma, Norman, OK

It is now well known that a solid surface perturbs water properties for up to 10-20 Å. Understanding the structural and dynamics properties of water at such water/solid interface is therefore important for a number of fields, including structure-function relationship in proteins, catalysis, manufacturing lab on chip devices, micro- and nano-fluidic devices, and also for designing efficient electric double layers capacitor. In this presentation we will explore two examples: (A) the correlation between the molecular properties of interfacial water and the macroscopically observable quantity hydrodynamic slip, which will be described in terms of slip vs. no-slip boundary conditions; and (B) the relationship between surface charge density on graphitic planes and interfacial water orientation. These relationships are investigated by employing a battery of simulation techniques, ranging from equilibrium molecular dynamics to non-equilibrium dynamics, to fluid dynamics calculations. The insights obtained from our simulations are useful for (A) designing self-cleaning and drag-reducing surfaces and (B) designing electrical double layer capacitors with enhanced energy density.

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