THEORETICAL-STUDY OF DIELECTRIC SATURATION IN MOLECULAR SOLUTIONS BY THE MONTE-CARLO SIMULATION

By using a spherical hard core model, Monte Carlo simulation study has been made on physico-chemical properties of the dielectric saturation taking place in polar solvents surrounding a charged molecule. The strength of the dielectric saturation has been evaluated by the magnitude of the free energy curvature as a function of the polarization in the radial direction. Detailed analysis is made on the problem how the dielectric saturation shell-width and its strength change, depending on the valency (magnitude of the charge) of the solute molecule and on the dipole moment of the solvent molecule as well as on the radii of solute and solvent molecules. Based on these results, we conclude that the dielectric saturation is a considerably universal phenomenon which occurs in various molecular systems. © 1990, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.