A molecular dynamics study of uranyl hydration

被引：24

作者：

Druchok, M ^{[1
]}

Bryk, T ^{[1
]}

Holovko, M ^{[1
]}

机构：

[1] Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2005年 / 120卷 / 1-3期

关键词：

uranyl hydration; ligand; molecular dynamics;

D O I：

10.1016/j.molliq.2004.07.071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Molecular dynamics calculations were carried out in order to investigate the hydration structure of uranyl in aqueous solution. The CF1 model of flexible water molecules is used. This model allows one to investigate a hydrolysis reaction for water molecules in the first uranyl hydration shell. Charge redistribution effects on hydrolysis products are also taken into account. We found five ligands in uranyl hydration shell, which is of bipyramidal pentacoordinated structure. The charge redistribution effects resulted in ligands of four water molecules and one hydroxyl, which was found closer to uranium than the other ligands. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：11 / 14

页数：4

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