1207.3249 (Ph. A. Bopp et al.)

Ion clusters and ion-water potentials in MD-simulations    [PDF]

Ph. A. Bopp, K. Ibuki

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.

View original: http://arxiv.org/abs/1207.3249