(178a) Microscopic and Macroscopic Properties of Interfacial Water

Kalluri, R. K., The University of Oklahoma

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.