Solvation of large dipoles

Abstract

A model system consisting of one strongly polar molecule dissolved in a pool of 499 moderately polar particles is studied in a molecular dynamics experiment. A pair potential of Stockmayer type is used. The structure of the solution has been analysed in terms of g(R), f(R), h _Δ(R), h _D(R), g(R, x), and Voronoi polyhedra. Solvent-solvent spatial correlations are presented and compared to solute-solvent properties already discussed in part I. Voronoi polyhedra analysis is also used to define structural relaxation around solute or solvent particles unambiguously. The dynamics of the system is described by means of angular momentum, orientational, and velocity autocorrelation functions. The solute's influence on the dynamics of the solvent is analysed by a polyhedral decomposition of time correlation functions.