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Pair interaction potentials with explicit polarization for molecular dynamics simulations of in bulk water
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10.1063/1.2751503
/content/aip/journal/jcp/127/3/10.1063/1.2751503
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2751503

Figures

Image of FIG. 1.
FIG. 1.

(Color) Geometry of the complex in the square antiprism geometry used to parametrize the interaction potentials from ab initio calculations.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

O–O radial distribution functions obtained for MD simulations with the Kit-TIP3P/P (solid line) and the Kit (dash line) potentials.

Image of FIG. 4.
FIG. 4.

(Color) Some snapshots of reduced hydrated ion clusters extracted from MD simulations done in bulk water: [(a) and (b)] , (c) , and (d) .

Image of FIG. 5.
FIG. 5.

(Color) Ab initio (MP2) vs polarizable Buck6 model total internal energies for various clusters .

Image of FIG. 6.
FIG. 6.

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.

Image of FIG. 7.
FIG. 7.

(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).

Tables

Generic image for table
Table I.

Parameters used for the CLMD simulations. Energies are in , distances in Å, and atomic polarizabilities in .

Generic image for table
Table II.

Hydration properties of in aqueous solution at room temperature.

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/content/aip/journal/jcp/127/3/10.1063/1.2751503
2007-07-19
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/3/10.1063/1.2751503
10.1063/1.2751503
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