CHARACTERIZATION 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 t he simulations concern widely varying hydrophobic and hydrophilic comp onents and cover a range of temperatures, the various surface structur es show very similar properties. The roughness of the interfaces varie s between 0.5 nm for liquid interfaces and 1 nm for interfaces contain ing surfactant molecules. The mobility that accounts for the most impo rtant movements at the simulated interfaces occur on a 10 ps time scal e. Apart from the - generally dominant - water polarization in respons e to primary charges and dipoles, water exhibits a slight preferential orientation with its dipole directed outwards from the water phase.