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A comparative molecular simulation study of the glass former ortho-terphenyl in bulk and freestanding films
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10.1063/1.2210941
/content/aip/journal/jcp/125/4/10.1063/1.2210941
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/4/10.1063/1.2210941

Figures

Image of FIG. 1.
FIG. 1.

Molecular model of ortho-terphenyl showing 18 carbon sites.

Image of FIG. 2.
FIG. 2.

(a) Schematic representation of freestanding film. Actual simulation is of picture. (b) Variation of density profile of freestanding film along direction.

Image of FIG. 3.
FIG. 3.

Comparison of experimental and simulated specific volume at different temperatures.

Image of FIG. 4.
FIG. 4.

Mean square displacement vs time on logarithmic scale.

Image of FIG. 5.
FIG. 5.

Comparison of experimental and simulated diffusivity against temperatures.

Image of FIG. 6.
FIG. 6.

Dihedral angle distribution. (a) (single peak) and (double peak) at 230 and . (b) angle distribution at different temperatures: 230 and .

Image of FIG. 7.
FIG. 7.

Torsional potential energy calculated by Boltzmann inverting torsional probability distribution.

Image of FIG. 8.
FIG. 8.

Vector and planes consisting of the whole molecule and the rings. (a) Whole vector, (b) whole plane, (c) central ring, and (d) outer ring (see also Table III).

Image of FIG. 9.
FIG. 9.

Arrhenius plot of reorientation correlation time. Reorientation correlation function is fitted by stretched exponential. Logarithm of mean relaxation time for each case against inverse temperature has been plotted.

Image of FIG. 10.
FIG. 10.

Logarithm of orientation relaxation time (dashed line) and stretched exponential exponent (straight line) against .

Image of FIG. 11.
FIG. 11.

Radial distribution function at 230 and . Inset shows the zoomed figure.

Image of FIG. 12.
FIG. 12.

Static structure factor at different temperatures.

Image of FIG. 13.
FIG. 13.

Schematic diagram showing arbitrary groups from the center of the film to study in-plane motion of the molecules.

Image of FIG. 14.
FIG. 14.

Mean square displacement (along the plane perpendicular to the axis) at different layers from the center of the film at (a) (compared with the bulk) and (b) .

Image of FIG. 15.
FIG. 15.

Rotational correlation function of (a) group I, (b) group IV, (c) whole plane reorientation for different groups at , and (d) whole vector for different groups at 230 and (dotted lines represent data).

Tables

Generic image for table
Table I.

Description of the simulated systems.

Generic image for table
Table II.

Definition of torsion angles.

Generic image for table
Table III.

Definition of planes and vector for orientation correlation time.

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/content/aip/journal/jcp/125/4/10.1063/1.2210941
2006-07-25
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A comparative molecular simulation study of the glass former ortho-terphenyl in bulk and freestanding films
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/4/10.1063/1.2210941
10.1063/1.2210941
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