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A molecular-dynamics simulation study of solvent-induced repulsion between fullerenes in water
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10.1063/1.2121647
/content/aip/journal/jcp/123/20/10.1063/1.2121647
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2121647
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

radial distribution function (a) and extent of water-water hydrogen bonding (b) as a function of distance from the surface of a single fullerene. The vertical line in panel (a) denotes the limit of the first hydration shell. The inset in panel (b) shows the average number of hydrogen bonds per water molecule, while the main panel shows the change in the average number of hydrogen bonds per water molecule relative to bulk water.

Image of FIG. 2.
FIG. 2.

The probability distribution of water-water hydrogen-bonding angles in bulk water and in the first hydration shell of a single fullerene.

Image of FIG. 3.
FIG. 3.

Schematic illustration of the cylinder containing water molecules considered to be between two fullerenes.

Image of FIG. 4.
FIG. 4.

The number of water molecules in the cylinder between two fullerenes (Fig. 3) as a function of fullerene separation. The inset shows the total number of water molecules within the cylinder, while the main panel shows the change in the number of water molecules within the cylinder relative to the change in the number of water molecules that would occur if an equal volume of bulk water were displaced from the cylinder.

Image of FIG. 5.
FIG. 5.

The distribution of the number of water molecules in the cylinder between two fullerenes (Fig. 3) for fullerene separations of .

Image of FIG. 6.
FIG. 6.

The free energy of a two-fullerene solution as a function of separation between fullerenes. (a) Total free energy, free energy in vacuum, and solvent-induced interaction . (b) at compared with the relative change in the number of water molecules within the cylinder between fullerenes (from Fig. 4). Separations corresponding to the most stable configurations with one and two layers of hydrating water between the fullerenes are shown by vertical lines.

Image of FIG. 7.
FIG. 7.

and its energetic and entropic components at (a) 298 and (b) as a function of fullerene separation.

Image of FIG. 8.
FIG. 8.

Water-fullerene (a) and water-water (b) contributions to the energetic component of the solvent-induced interaction between fullerenes as a function of fullerene separation.

Image of FIG. 9.
FIG. 9.

The number of water-fullerene contacts as a function of fullerene separation. (a) Total water-fullerene contacts (inset) and change in total water-fullerene contacts (main panel), (b) single water-fullerene contacts (inset) and change in single water-fullerene contacts (main panel), and (c) double water-fullerene contacts.

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/content/aip/journal/jcp/123/20/10.1063/1.2121647
2005-11-22
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A molecular-dynamics simulation study of solvent-induced repulsion between C60 fullerenes in water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2121647
10.1063/1.2121647
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