کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5413602 1506632 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A molecular dynamics study of the hydrated-hydrolyzed structure of multivalent cations based on the model of primitive cation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A molecular dynamics study of the hydrated-hydrolyzed structure of multivalent cations based on the model of primitive cation
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volumes 131–132, 15 March 2007, Pages 65-71
نویسندگان
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