A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects
A molecular dynamics study of Al<sup>3+</sup> in water was performed. A flexible non-constrained central force model for water molecules was used. This permitted one to take into account a tendency of cation hydrolysis effects. We observed strict octahedral arrangement of neighbours in a...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2004-01-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.7.4.699 |
| _version_ | 1818135558469189632 |
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| author | M.Druchok M.Holovko T.Bryk |
| author_facet | M.Druchok M.Holovko T.Bryk |
| author_sort | M.Druchok |
| collection | DOAJ |
| description | A molecular dynamics study of Al<sup>3+</sup> in water was performed. A flexible non-constrained central force model for water molecules was used. This permitted one to take into account a tendency of cation hydrolysis effects. We observed strict octahedral arrangement of neighbours in aluminium cation hydration shell, two of six neighbours being water molecules, the rest four being OH<sup>-</sup> groups that appeared as a consequence of cation hydrolysis. Four created protons leave the first hydration shell and transfer to the second one. Those protons are strongly bonded to cation hydration shell, which implies that total charge of hydration shell does not change. Structural and dynamical features of the obtained hydration shell of Al<sup>3+</sup> are reported. |
| first_indexed | 2024-12-11T09:26:25Z |
| format | Article |
| id | doaj.art-8b8b658c9fdb41d283e13cb84f03bcac |
| institution | Directory Open Access Journal |
| issn | 1607-324X |
| language | English |
| last_indexed | 2024-12-11T09:26:25Z |
| publishDate | 2004-01-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-8b8b658c9fdb41d283e13cb84f03bcac2022-12-22T01:13:08ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2004-01-017469970710.5488/CMP.7.4.699A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effectsM.DruchokM.HolovkoT.BrykA molecular dynamics study of Al<sup>3+</sup> in water was performed. A flexible non-constrained central force model for water molecules was used. This permitted one to take into account a tendency of cation hydrolysis effects. We observed strict octahedral arrangement of neighbours in aluminium cation hydration shell, two of six neighbours being water molecules, the rest four being OH<sup>-</sup> groups that appeared as a consequence of cation hydrolysis. Four created protons leave the first hydration shell and transfer to the second one. Those protons are strongly bonded to cation hydration shell, which implies that total charge of hydration shell does not change. Structural and dynamical features of the obtained hydration shell of Al<sup>3+</sup> are reported.http://dx.doi.org/10.5488/CMP.7.4.699molecular dynamicshydration structurecation hydrolysis |
| spellingShingle | M.Druchok M.Holovko T.Bryk A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects Condensed Matter Physics molecular dynamics hydration structure cation hydrolysis |
| title | A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects |
| title_full | A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects |
| title_fullStr | A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects |
| title_full_unstemmed | A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects |
| title_short | A molecular dynamics study of Al<sup>3+</sup> in water: hydrolysis effects |
| title_sort | molecular dynamics study of al sup 3 sup in water hydrolysis effects |
| topic | molecular dynamics hydration structure cation hydrolysis |
| url | http://dx.doi.org/10.5488/CMP.7.4.699 |
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