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

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

Research output: Contribution to journal › Article › peer-review

Department of Nuclear Physics Research Methods

DOI

https://doi.org/10.1007/s00214-005-0050-8
Final published version

Andrei V. Egorov
Andrei V. Komolkin
Alexander P. Lyubartsev
Aatto Laaksonen

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.

Original language	English
Pages (from-to)	170-176
Number of pages	7
Journal	Theoretical Chemistry Accounts
Volume	115
Issue number	2-3
DOIs	https://doi.org/10.1007/s00214-005-0050-8
State	Published - 1 Mar 2006

Scopus subject areas

Physical and Theoretical Chemistry

Research areas

Hydration, Molecular dynamics simulation, Nickel cation

ID: 51951838