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 |
| _version_ | 1811345345555202048 |
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| author | Ph.A. Bopp K. Ibuki |
| author_facet | Ph.A. Bopp K. Ibuki |
| author_sort | Ph.A. Bopp |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-13T20:01:45Z |
| format | Article |
| id | doaj.art-fa8154489ccb455bb93c5aacfd345501 |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-04-13T20:01:45Z |
| publishDate | 2012-06-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-fa8154489ccb455bb93c5aacfd3455012022-12-22T02:32:11ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2012-06-0115223001Ion clusters and ion-water potentials in MD-simulationsPh.A. BoppK. IbukiA 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.http://dx.doi.org/10.5488/CMP.15.23001molecular dynamics simulationsaqueous ionic solutionsion association |
| spellingShingle | Ph.A. Bopp K. Ibuki Ion clusters and ion-water potentials in MD-simulations Condensed Matter Physics molecular dynamics simulations aqueous ionic solutions ion association |
| title | Ion clusters and ion-water potentials in MD-simulations |
| title_full | Ion clusters and ion-water potentials in MD-simulations |
| title_fullStr | Ion clusters and ion-water potentials in MD-simulations |
| title_full_unstemmed | Ion clusters and ion-water potentials in MD-simulations |
| title_short | Ion clusters and ion-water potentials in MD-simulations |
| title_sort | ion clusters and ion water potentials in md simulations |
| topic | molecular dynamics simulations aqueous ionic solutions ion association |
| url | http://dx.doi.org/10.5488/CMP.15.23001 |
| work_keys_str_mv | AT phabopp ionclustersandionwaterpotentialsinmdsimulations AT kibuki ionclustersandionwaterpotentialsinmdsimulations |