Ion clusters and ion-water potentials in MD-simulations
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,...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2012-06-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.5488/CMP.15.23001 |
| Summary: | 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. |
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| ISSN: | 1607-324X |