Solvation of large dipoles

Abstract

A model system consisting of one strongly polar molecule dissolved in a pool of 499 moderately polar particles was studied in a molecular dynamics experiment. A pair potential of Stockmayer type was used. The formation and persistence of specific features of dipole solvation were analysed in terms of collective dipole moments, pair-correlation functions and Voronoi polyhedra. The existence of specific solvation structures in the regions of high electric field obtained in the present study supports the concept of local solvation around polar groups in molecules.