Water at hydrophobic substrates: curvature, pressure, and temperature effects

We studied the water density profile close to spherical and planar hydrophobic objects using molecular dynamics (MD) simulations. For normal pressure and room temperature, the depletion layer thickness of a planar substrate is approximately 2.5 Angstroms. Even for quite large spherical solutes with a radius of R = 18 Angstroms, the depletion layer thickness is reduced by 30%, which shows that substrate curvature and roughness is an experimentally important factor. Rising temperature leads to a substantial increase of the depletion layer thickness. The compressibility of the depletion layer is found to be surprisingly small and only approximately 5 times higher than that of bulk water. A high electrostatic surface potential of 0.5 V is found, which presumably plays an important role in the presence of charged solutes, since it can promote adsorption into the interfacial layer.