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Breakdown of the Stokes–Einstein relation in Lennard-Jones glassforming mixtures with different interaction potential
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10.1063/1.3204063
/content/aip/journal/jcp/131/10/10.1063/1.3204063
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/10/10.1063/1.3204063
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The different interacting potentials between particles (see text): model I (green solid line), model II (blue dashed line), and model III (red dotted dashed line).

Image of FIG. 2.
FIG. 2.

Top: temperature dependence of the diffusion coefficients of the models I (green), II (blue), and III (red) for (circle) and particles (square). Filled and opened symbols are for the and systems respectively. Bottom: viscosity is displayed as function of inverse reduced temperature and temperature (inset) for the different models (see text). Viscosity data obtained from reverse nonequilibrium MD simulation are also given for comparison for model II (opened circles) (Ref. 17). Dotted lines are a guide for the eyes.

Image of FIG. 3.
FIG. 3.

Lengths and determined from the SE relation [see Eq. (1)] as a function of temperature for models I (green circle and solid line), II (blue square and dashed line), and III (red diamond and dotted dashed line). High temperature values of and are indicated with long dashed lines.

Image of FIG. 4.
FIG. 4.

Three-dimensional plot of the trajectory of a selected particle over a time scale of showing large diffusive motion at temperature (red solid curve) for model I. Positions of other particles localized on the target particle path during the MD run are also represented by blue stars for particles and yellow circles for particles . , , and coordinates are given in unit of the box size .

Image of FIG. 5.
FIG. 5.

Top: trajectories projected on the plane of two selected particles identified as particles 1 (left) and 2 (right) over the same time scale of at temperature for model I. Particles 1 and 2 belong to the subset of fast and slow particles, respectively. and coordinates are given in unit of the box size . The value of the individual length [see Eq. (3)] for particles 1 and 2 at is also indicated. Bottom: The normalized distribution of lengths in arbitrary units extracted from the SE relation [see Eq. (3)] is plotted at two temperatures (circle) and 1.7 (square). Dotted and dashed lines are guide for the eyes.

Image of FIG. 6.
FIG. 6.

Fraction of slow particle determined for models I (green circle), II (blue square), and III (red diamond). Dotted lines are guide for the eyes.

Image of FIG. 7.
FIG. 7.

Distinct part of the van Hove function for models I (left) and III (right) at low temperature ( for model I, for model III). , , and functions are shown from top to bottom at times , 2300, 4600, and 6900 for I and , 1150, 2300, and 3450 for III for upper to lower in the original peaks for each pairs. The function corresponds to the pair correlation functions.

Image of FIG. 8.
FIG. 8.

Accumulated numbers as function of the distance are shown for (blue short dashed line), (green long dashed line), and (pale blue solid line) pairs for model I (left) at at and model III (right) at at .

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/content/aip/journal/jcp/131/10/10.1063/1.3204063
2009-09-14
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Breakdown of the Stokes–Einstein relation in Lennard-Jones glassforming mixtures with different interaction potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/10/10.1063/1.3204063
10.1063/1.3204063
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