High temperature dynamics
We also performed the subsequent run at elevated temperature of about 1000 K of Al3+(blue) inside cluster of 14 water molecules. Here we found that the hydrolysis does occur in this heated system.
One of the six hydrated waters became uncoordinated (with pink colored oxygen) while the two protons were shuttling between hydrated waters and the onset of the second solvation shell.
The snapshot showing the shuttling protons(green) while they sit on the second solvation shell water molecules is presented.
Ab initio molecular dynamics of aluminum solvation
by Mark I. Lubin and John H. Weare, UCSD