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Water mediated attraction between repulsive ions: A cluster-based simulation approach
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10.1063/1.2338316
/content/aip/journal/jcp/125/14/10.1063/1.2338316
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2338316
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Figures

Image of FIG. 1.
FIG. 1.

Schematic drawing of the thermodynamic cycle used to evaluate the free energy difference between the two solvated solute conformations, . The direct computation of this quantity is significantly more challenging than the corresponding gas-phase counterpart, . The association free energies with water for these two solute configurations, and , can be calculated from the nucleation simulations, which manifest the solvation effects.

Image of FIG. 2.
FIG. 2.

Potential of mean force between and as function of their separation. In panel (a), the results obtained using our approach for a cluster containing 60 water molecules (circles) were compared to those obtained by Masunov and Lazaridis on a bulk-phase system using a cubic box and Ewald summation for the electrostatic interactions (solid line). In panel (b), the results obtained for a cluster containing 10, 20, 30, and 40 water molecules were shown as dashed, dotted, dotted-dashed, and solid lines, respectively. For comparison, the results for a cluster containing 60 water molecules were also shown (circles) as well as those for a cluster containing between 50 and 60 water molecules (drawn as thin lines, which mostly overlay onto each other).

Image of FIG. 3.
FIG. 3.

(Color) Inter-ionic potential of mean force between two anions (a) or between two cations (b). The results obtained for small water/ion clusters containing zero, one, two, and four water molecules were shown as solid lines in black, red, green, and blue, respectively. For larger water/ion clusters containing 10, 20, 30, 40, 50, and 60 water molecules, they were shown as dashed lines in black, red, green, blue, cyan, and magenta, respectively. Also plotted in panel (a) are the PMF data obtained for a cluster containing 16 TIP4P water molecules (purple circles) versus those obtained for a cluster containing 16 TIP3P water molecules (purple dotted line). Snapshots shown in the insert of both panels illustrate the formation of the water-bridged ion contact pair (which favors an inter-ionic separation of around ). Color notation: water hydrogen (white), water oxygen (red), anion (green), and cation (blue).

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/content/aip/journal/jcp/125/14/10.1063/1.2338316
2006-10-13
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water mediated attraction between repulsive ions: A cluster-based simulation approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/14/10.1063/1.2338316
10.1063/1.2338316
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