Many-body effects on structure and dynamics of aqueous ionic solutions.
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.
Loeffler
Hannes H
HH
Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria. hannes.loeffler@uibk.ac.at
Rode
Bernd M
BM