Characterisation of aqueous interfaces with different hydrophobicities by molecular dynamics

We have analyzed various surface properties for a number of simulated surfaces with water as one of the bulk phases. The structural ordering of water and of the lipid phase have also been considered. Although the simulations concern widely varying hydrophobic and hydrophilic components and cover a range of temperatures, the various surface structures show very similar properties. The roughness of the interfaces varies between 0.5 nm for liquid interfaces and 1 nm for interfaces containing surfactant molecules. The mobility that accounts for the most important movements at the simulated interfaces occur on a 10 ps time scale. Apart from the - generally dominant - water polarization in response to primary charges and dipoles, water exhibits a slight preferential orientation with its dipole directed outwards from the water phase