Sub-diffusion and population dynamics of water confined in soft environments

Abstract

We have studied by using molecular dynamics computer simulations the dynamics of water confined in ionic surfactant phases, ranging from well ordered lamellar structures to micelles at low and high water loading, respectively. We have analysed in depth the main dynamical features in terms of mean-squared displacements and intermediate scattering functions, and found clear evidence of sub-diffusive behaviour. We have identified water molecules lying at the charged interface with the hydrophobic confining matrix as the main factor responsible for this unusual feature, and given a comprehensive picture of dynamics based on a very precise analysis of lifetimes at the interface. We conclude by providing, for the first time to our knowledge, a unique framework for rationalizing the existence of important dynamical heterogeneities in fluids adsorbed in soft confining environments.