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

摘要

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 MZ+ 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. (C) 2006 Published by Elsevier B.V.