(Color) Geometry of the complex in the square antiprism geometry used to parametrize the interaction potentials from ab initio calculations.
La–O radial distribution functions (left panels) and coordination numbers (right panels) obtained for the different interaction potentials: (a) Exp, (b) Buck6, (c) TF, (d) Kit, and (e) Kit-TIP3P/P potentials.
O–O radial distribution functions obtained for MD simulations with the Kit-TIP3P/P (solid line) and the Kit (dash line) potentials.
(Color) Some snapshots of reduced hydrated ion clusters extracted from MD simulations done in bulk water: [(a) and (b)] , (c) , and (d) .
(Color) Ab initio (MP2) vs polarizable Buck6 model total internal energies for various clusters .
Top: Radial distribution functions of La–O (solid line), La–H (dash line), and CN (dash-dot line). Bottom: Angular distribution function of O–La–O in the first hydration shell compared to ADF of the TTP geometry.
(Color) La–O distance of selected water molecules as a function of the simulation time showing a synchronous water exchange between the green and the pink water molecules. (a) Before the water exchange, the green and the two gray water molecules are in the medium triangle. (b) During the water exchange, the green and the pink water molecules are at the same distance of . (c) After the water exchange, the two gray water molecules are now included in the prism, and the pink water molecule is in the medium triangle (for clarity, two orientation views are shown).
Parameters used for the CLMD simulations. Energies are in , distances in Å, and atomic polarizabilities in .
Hydration properties of in aqueous solution at room temperature.
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