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.
@article{arxiv.1207.3249,
title = {Ion clusters and ion-water potentials in MD-simulations},
author = {Ph. A. Bopp and K. Ibuki},
journal= {arXiv preprint arXiv:1207.3249},
year = {2012}
}