First and second hydration shell of Ni2+ studied by molecular dynamics simulations

被引：10

作者：

Egorov, AV

Komolkin, AV

Lyubartsev, AP

Laaksonen, A ^{[1
]}

机构：

[1] Stockholm Univ, Div Phys Chem, Arrhenius Lab, S-10691 Stockholm, Sweden

[2] St Petersburg State Univ, Inst Phys, St Petersburg 198504, Russia

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 115卷 / 2-3期

关键词：

nickel cation; hydration; molecular dynamics simulation;

D O I：

10.1007/s00214-005-0050-8

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 simulations of a Ni2+ ion in water have been carried out to investigate the structure and dynamics of water molecules around the nickel, extending the analysis to the second hydration shell. The structural parameters as well as the motions of water molecules in various sub-structures of the solution have been evaluated giving a detailed picture of the motional modes of water molecules.

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页码：170 / 176

页数：7

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