Authors: M.I. Lubin, E.J. Bylaska and J.H. Weare
Affilation: University of California, United States
Pages: 91 - 94
Keywords: ab initio, molecular dynamics, atomic level simulations, quantum mechanics, density functional theory
The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hdrolyzation products in water clusters are reported. Al3+ ions in water clusters (6<n<16) form a stable hexa-hydrate Al(H20)3+6 complex in finite temperature simulations. The deprotonated Al(H202)2(OH)-4 complex evolves into a tetra-coordinated Al(OH)-4 aluminate ion with two water molecules in the second cluster solvation shell forming hydrogen bonds to the hydroxyl groups consistent with the observed coordination in water solutions. At high temperature, protons in the first solvation shell of the Al3+(H2O) 14 clusters are very mobile transferring easily to the second cluster solvation shell and leading to the formation of transient (1ps) hydrolysis species.