Condensed Matter Physics, 2012, vol. 15, No. 2, p. 23001:1-10
Ion clusters and ion-water potentials in MD-simulations
(Universitéde Bordeaux, Department of Chemistry, 351 Cours de la Libération, Bât. A12, FR-33405 Talence cedex, France)
(Doshisha University, Department of Molecular Chemistry and Biochemistry, Kyotanabe, Kyoto 610-0321, Japan)
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion interaction potentials, about which not much is known. However, we show that this phenomenon can also be traced to the fact that, in the pair-potential approximation, the cation-water potentials are too deep compared with the other ones and we investigate this phenomenon in some detail. We then attempt to draw some general conclusions.
molecular dynamics simulations, aqueous ionic solutions, ion association
02.70.-c, 02.70.Ns, 61.20.Ne, 61.20.Qg, 61.20.Gy, 61.20.Ja