ion clusters and ion-water potentials in md-simulations
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ID: 158999
2012
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Abstract
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.
| Reference Key |
bopp2012condensedion
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| Authors | ;Ph.A. Bopp;K. Ibuki |
| Journal | conference on human factors in computing systems - proceedings |
| Year | 2012 |
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