A molecular dynamics study of Al³⁺ in water: hydrolysis effects
A molecular dynamics study of Al³⁺ 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 hyd...
Збережено в:
| Дата: | 2004 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2004
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/119015 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | A molecular dynamics study of Al³⁺ in water: hydrolysis effects / M. Druchok, M. Holovko, T. Bryk // Condensed Matter Physics. — 2004. — Т. 7, № 4(40). — С. 699–707. — Бібліогр.: 23 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | A molecular dynamics study of Al³⁺ 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⁻ 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 Al³⁺
are reported. |
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