Rotational dielectric friction and molecular relaxation at metal-solvent interfaces

Abstract

Dynamical properties of dipolar liquids near metal surfaces are investigated by means of molecular dynamics simulations. The dipolar molecules are characterized by the well-known Stockmayer potential (Lennard-Jones plus point dipole interaction) and the metal is treated by employing a jellium model. The metal potential is calculated self-consistently by using density functional theory. The relaxation of angular velocity autocorrelation function, time and frequency dependent rotational dielectric friction and dipole orientational correlation function are calculated for interfacial and bulk dipolar molecules. The dynamics of solvation of a newly created ion in the vicinity of metal surface is also investigated. These studies provide useful information on metal field induced modifications of dielectric friction and molecular relaxation in dipolar liquids near metal surfaces.