COMPUTER-SIMULATION STUDY OF THE SURFACE POLARIZATION OF PURE POLAR LIQUIDS

Clusters containing 64 molecules of water or bromine were investigated by the molecular dynamics method. Several water models and a bromine model were taken into consideration in order to test the modern theory of the surface potential of polar liquid and to find out the dipole and quadrupole contribution to this potential. The results of the simulations confirm strongly the theoretical conclusion that equally with the dipole contribution there is a purely quadrupolar contribution to the surface potential. © 1995 American Institute of Physics.