Many-body effects on structure and dynamics of aqueous ionic solutions

✍ Scribed by Hannes H. Loeffler

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 141 KB
• Volume: 24
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10276

✦ Synopsis

Abstract

We performed several molecular dynamic studies of metal cations in aqueous solution. The alkali metal ion Li^+^ and the first‐row transition metal ion Mn^2+^ have been chosen as model systems. Two different three‐body corrections are proposed to mimic the crucial many‐body effects of electrolyte solutions. The correction function, which includes attractive features of the three‐body potential, performs considerably better than the purely repulsive interaction function. Structural and dynamic results show that this simple enhancement is able to satisfactorily reproduce experimental and higher‐level results for the first hydration shell. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1232–1239, 2003