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

✍ Scribed by M. Holovko; M. Druchok; T. Bryk

Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
327 KB
Volume
131-132
Category
Article
ISSN
0167-7322

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✦ Synopsis

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, oxohydroxo 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.

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