Computer simulations of dipolar liquids near charged solid surfaces: electric-field-induced modifications of structure and dynamics of interfacial solvent

Abstract

The structural and dynamical properties of Stockmayer liquids near charged solid surfaces are investigated by means of molecular dynamics simulations. The inhomogeneous number density and orientational structure of dipolar molecules in the interfacial region are calculated for surfaces of varying charge density. The relaxation of perpendicular (z) and parallel (x,y) components of velocity autocorrelation functions, angular velocity autocorrelation functions, translational diffusion tensors and rotational diffusion coefficients are calculated for both interfacial and bulk solvent molecules. The dependence of these quantities on the electric field generated by surface charge density is discussed. The dynamical properties of the interfacial solvent are compared with those of the bulk. These studies reveal useful information on modifications induced by surface charge density on the structure and dynamics of interfaces.