Theoretical calculation of ionic solution properties

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Abstract
A model system of electrolyte solution is studied by molecular dynamics simulation. The results show how the polarizability of the molecules and the ratio of the molecular diameters of the ions and solvent molecules affect the properties of the system. The computation of the frequency dependent dielectric constant and conductivity in terms of correlation functions of the electrical current and microscopic polarization is discussed. A general solution of this problem is given for systems of arbitrary shape composed of nonpolarizable ions and solvent molecules. Three particular cases are considered in detail: the infinite system; a spherical system in contact with a dielectric and conducting continuum; a system with periodic boundary conditions. The zero frequency limit of the dielectric constant and conductivity is investigated.