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Car-Parrinello molecular dynamics simulation of Fe(super 3+)(aq)

Authors :
Amira, Sami
Spangberg, Daniel
Zelin, Viktor
Probst, Michael
Hermansson, Kersti
Source :
Journal of Physical Chemistry B. July 28, 2005, Vol. 109 Issue 29, 14235-14242
Publication Year :
2005

Abstract

A Car-Parrinello simulation of a single Fe(super 3+) ion in periodic box of 32 water molecules is presented. The aim is to investigate the hydration shell structure and water vibrations for the hydrated ferric ion.

Subjects

Subjects :
Metal ions -- Structure
Metal ions -- Thermal properties
Metal ions -- Chemical properties
Hydration (Chemistry) -- Analysis
Molecular dynamics -- Analysis
Chemicals, plastics and rubber industries

Details

Language :
English
ISSN :
15206106
Volume :
109
Issue :
29
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry B
Publication Type :
Academic Journal
Accession number :
edsgcl.135591259

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