Molecular Dynamics Study of Surfactant Monolayers Adsorbed at the Oil/Water and Air/Water Interfaces

Atomistic molecular dynamics (MD) simulations have been carried out to investigate the physical properties of monolayers of monododecyl diethylene glycol (C(12)E(2)) surfactants adsorbed at the oil/water and air/water interfaces. The study shows that the surfactant molecules exhibit more extended conformations with a consequent increase of the thickness of the monolayer in the presence of the oil medium. It is noticed that the hydrocarbon tails of the surfactants are more vertically oriented at the oil/water interface. Interestingly, we notice that the presence of the oil medium has a strong influence in restricting both the translational and reorientational motions of the water molecules present in the hydration layer close to the surfactant headgroups.