On the Boundary Condition for Water at a Hydrophobic, Dense Surface

We study the no-slip boundary conditions for water at a hydrophobic (graphite) surface using non-equilibrium molecular-dynamics simulations. For the planar Couette flow, we find a slip length of 64 nm at 1 bar and 300 K, decreasing with increasing system pressure to a value of 31 nm at 1000 bar. Changing the properties of the interface to from hydrophobic to strongly hydrophilic reduces the slip to 14 nm. Finally, we study the flow of water past an array of carbon nanotubes mounted in an inline configuration with a spacing of 16.4 x 16.4 nm. For tube diameters of 1.25 and 2.50 nm we find drag coefficients in good agreement with the macroscopic, Navier-Stokes values. For carbon nanotubes, the no-slip condition is valid to within the definition of the position of the interface.