کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413765 | 1506638 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study](/preview/png/5413765.png)
چکیده انگلیسی
We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from Ï = 0.7 g cmâ 3 down to Ï = 0.05 g cmâ 3. We adopted the SPC/E water model. The ionic species included Na+ and Clâ ions. Our attention has been focused on the reorientational dynamics of the solvation shell molecules. Reorientational correlation times are reported and compared with those corresponding to pure water at the same thermodynamic conditions. We find that the influence of the ions goes beyond the first solvation shell and significantly affects the motion of the molecules lying in the second solvation shell. This differs with earlier studies of aqueous ionic solutions at room temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 125, Issues 2â3, 15 April 2006, Pages 107-114
Journal: Journal of Molecular Liquids - Volume 125, Issues 2â3, 15 April 2006, Pages 107-114
نویسندگان
Elvira Guà rdia, Daniel Laria, Jordi MartÃ,