Molecular relaxation in simple dipolar liquids confined between two solid surfaces

Abstract

Dynamical properties of Stockmayer liquids confined between two planar solid surfaces are investigated by means of molecular dynamics simulations. Perpendicular (z) and parallel (X, Y) components of translational diffusion tensors, rotational diffusion coefficients and various time correlation functions are calculated and compared with the corresponding quantities in bulk phase. Effects of boundary conditions employed in the treatment of long range electrostatic interactions on various dynamical properties of the confined liquids are investigated. The separation between the walls is varied to explore the effects of confinement on relaxation of the self and collective dipole orientational correlation functions. The dynamics of solvation of a newly created charge distribution near a solid surface is also studied for systems of varying wall separation and the results are compared with the dynamics of solvation in the bulk phase.