Condensed Matter Physics, 2004, vol. 7, No. 4(40), p. 699-707, English

Title: A molecular dynamics study of Al3+ in water: hydrolysis effects
Authors: M.Druchok, M.Holovko, T.Bryk (Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine)

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.

Key words: molecular dynamics, hydration structure, cation hydrolysis
PACS: 61.20.Ja, 31.15.Qg, 61.20.Qg

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