کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5413771 | 1506638 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvation of Ca2+ in aqueous methanol-MD simulation studies
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Solvation of Ca2+ in aqueous methanol-MD simulation studies Solvation of Ca2+ in aqueous methanol-MD simulation studies](/preview/png/5413771.png)
چکیده انگلیسی
MD simulations have been performed for solutions of CaCl2 in water and aqueous methanol. Both solvents have been described by flexible models, whereas the ions were modelled as charged Lennard-Jones spheres. An analysis of solvation shells has been based on radial and angular distribution functions. In aqueous solution the calcium ion coordinates either 8 or 9 water molecules. Addition of methanol reduces the number of the coordinated water molecules and the Ca2+ ion becomes selectively solvated by methanol. The coordination shell of the Clâ ion, consisting of more than 10 water molecules, is poorly defined, but 6 of them form almost linear H-bonds with the anion. Addition of methanol does affect neither the coordination number nor the orientation of the water molecules in the shell of Clâ and the anion is preferentially hydrated. In aqueous solution the association of unlike ions occurs. Addition of methanol reduces the association of unlike ions, but induces an aggregation of cations and formation of multi-ion aggregates, which are preferentially solvated by methanol molecules. When the methanol concentration increases these multi-ion aggregates become a nucleus of phase separation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 125, Issues 2â3, 15 April 2006, Pages 151-157
Journal: Journal of Molecular Liquids - Volume 125, Issues 2â3, 15 April 2006, Pages 151-157
نویسندگان
Katarzyna Bujnicka, Ewa Hawlicka,