Self-diffusion processes of water molecules near the surface of sodium octanoate micelles studied by molecular dynamics computer experiments

Abstract

In this publication we have studied the diffusion properties of water molecules near the surface of sodium octanoate micelles. We performed computer experiments using molecular dynamics simulations. From these investigations we succeeded in calculating the self-diffusion coefficient. It turns out that water molecules which are directly connected to the surfactant head groups by hydrogen bonds show a significant smaller mobility than those solved in the bulk phase. The diffusion constants obtained from these investigations are in fairly good agreement with experimental data.