A molecular dynamics study of the hydrated–hydrolyzed structure of multivalent cations based on the model of primitive cation

Abstract

A molecular dynamics study of the influence of ion charge on hydrated–hydrolyzed structure and dynamical properties of multivalent cations in aqueous solutions is discussed. Such a study based on a model of primitive cation M Z+ in water was introduced by us in previous papers. Our investigation demonstrates a wide variety of hydrated–hydrolyzed forms of primitive cation, including aquo, hydroxo-aquo, hydroxo, oxo-hydroxo and oxo forms. The transition between these forms is defined by a value of cation charge. The influence of cation hydrolysis effects on self-diffusion coefficients and spectral densities of hindered translation motions of primitive cations and oxygens in first hydration shells of these cations is investigated and discussed.