Density functional theory based molecular-dynamics study of aqueous chloride solvation

Abstract

The aqueous solvation shell of chloride is studied using density functional theory based molecular-dynamics simulations. This method enables us to obtain a detailed understanding of the structural, dynamic and electronic properties of the system. Special attention is paid to the dynamic properties of the first solvation shell. The results obtained here are in good agreement both with experiments and other simulations. Our results suggest that the surrounding shell of water molecules is quite rigid. We observe no influence of the chloride ion on the electronic and structural properties of the coordinating water molecules.