Structure and Dynamics of Aqueous Solution of Uranyl Ions

被引：4

作者：

Chopra, Manish ^{[1
]}

Choudhury, Niharendu ^{[2
]}

机构：

[1] Bhabha Atom Res Ctr, Radiat Safety Syst Div, Bombay 400085, Maharashtra, India

[2] Bhabha Atom Res Ctr, Theoret Chem Sect, Mumbai 400085, India

来源：

SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B | 2014年 / 1591卷

关键词：

uranyl ion; solvation; molecular dynamics simulation; radial density; velocity autocorrelation function and mean square displacement; SIMULATIONS; WATER; NACL;

D O I：

10.1063/1.4872530

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The present work describes a molecular dynamics simulation study of structure and dynamics of aqueous solution of uranyl ions in water. Structural properties of the system in terms of radial distribution functions and dynamical characteristics as obtained through velocity autocorrelation function and mean square displacements have been analyzed. The results for radial distribution functions show the oxygen of water to form the first solvation shell at 2.4 angstrom around the uranium atom, whereas the hydrogen atoms of water are distributed around the uranium atom with the major peak at around 3.0 angstrom. Analyses of transport behaviors of ions and water through MSD indicates that the diffusion of the uranyl ion is much less as compared to that of the water molecules. It is also observed that the dynamical behavior of water molecules gets modified due to the presence of uranyl ion. The effect of increase in concentration of uranyl ions on the structure and dynamics of water molecules is also studied.

引用

页码：164 / 166

页数：3

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