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On structural features of fullerene dissolved in carbon disulfide: Complementary study by small-angle neutron scattering and molecular dynamic simulations
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10.1063/1.3415500
/content/aip/journal/jcp/132/16/10.1063/1.3415500
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3415500
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Experimental SANS curves (points) for two solutions of fullerene in with different solute concentration, . Dashed line shows the curve calculated for solution with according to the cluster model [3]. Solid lines correspond to the Guinier approximations; systematic deviation at large values can be seen. Inset shows the Guinier plots of the experimental curves (points) and corresponding linear approximations. Arrows indicate the interval used for the linear approximation .

Image of FIG. 2.
FIG. 2.

Partial radial distribution functions in neat calculated by MDS.

Image of FIG. 3.
FIG. 3.

The dynamics of solute volume during the relaxation in NPT ensemble at atmospheric pressure and 293 K.

Image of FIG. 4.
FIG. 4.

Solute-solvent radial distribution functions calculated by MDS.

Image of FIG. 5.
FIG. 5.

Fullerene limit partial volume as a function of integral cutoff calculated from RDF carbon of —sulfur of (solid line) and carbon of —carbon (dashed line).

Image of FIG. 6.
FIG. 6.

The neutron SLD of the solute, , calculated from the center of fullerene with . The peak at shows the -function corresponding to the distribution of C nuclei in . The dashed line shows bulk SLD, , of pure . The arrows mark the boundary of the first and second coordination spheres at the interface . The inset shows the effective neutron SLD profile of the solvated fullerene against the SLD of bulk solvent (contrast), .

Image of FIG. 7.
FIG. 7.

SANS models (see text) are compared with the experimental curve from the solution with higher concentration.

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/content/aip/journal/jcp/132/16/10.1063/1.3415500
2010-04-28
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On structural features of fullerene C60 dissolved in carbon disulfide: Complementary study by small-angle neutron scattering and molecular dynamic simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/16/10.1063/1.3415500
10.1063/1.3415500
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