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Role of local structure on motions on the potential energy landscape for a model supercooled polymer
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10.1063/1.1888505
/content/aip/journal/jcp/122/17/10.1063/1.1888505
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888505
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Specific volume and enthalpy as a function of temperature for the bulk system for a typical simulation.

Image of FIG. 2.
FIG. 2.

Static structure factor for the model bulk glass.

Image of FIG. 3.
FIG. 3.

Incoherent intermediate scattering function for several temperatures approaching .

Image of FIG. 4.
FIG. 4.

Distribution of and for the Delaunay simplices.

Image of FIG. 5.
FIG. 5.

Distribution of vs . The numbers on the contour plot are proportional to the probability, . The units for are in terms of .

Image of FIG. 6.
FIG. 6.

Distribution of (a) Voronoi volume, (b) surface area of Voronoi polyhedra, (c) curvature of Voronoi polyhedra, and (d) face areas of Voronoi polyhedra. The arrow indicates the face area cutoff below which two sites sharing that face are not considered true neighbors. The units for volume and area are in terms of and , respectively.

Image of FIG. 7.
FIG. 7.

Probability distribution for number of faces of the Voronoi polyhedra with and without small face elimination.

Image of FIG. 8.
FIG. 8.

Probability distribution for number of edges per face of the Voronoi polyhedra with and without small face elimination.

Image of FIG. 9.
FIG. 9.

(a) Trajectory of IS energies, . (b) Typical trajectories of particle coordinates. The particle numbers and directions are indicated in the top-right corner. The dotted lines denote the metabasins calculated for this trajectory.

Image of FIG. 10.
FIG. 10.

Correlation of particle displacements between metabasins in the MD trajectory and the IS trajectory.

Image of FIG. 11.
FIG. 11.

Distribution of Voronoi volume as a function of number of neighbors, during vibration in a metabasin: (a) without face elimination, and (b) with face elimination with . The numbers are proportional to probability . The units for volume are in terms of .

Image of FIG. 12.
FIG. 12.

Average length of a metabasin as a function of Voronoi volume and number of geometrical neighbors. The units in the contour plot are in terms of number of MD time steps.

Image of FIG. 13.
FIG. 13.

Distribution of average tetrahedricity for particles vibrating in metabasins of different lengths. The units in the legend are in terms of number of MD time steps.

Image of FIG. 14.
FIG. 14.

Calculating the location of the Boson peak from (a) dynamic structure factor and (b) Hessian diagonalization. The units for are in terms of .

Image of FIG. 15.
FIG. 15.

Change of system tetrahedricity as a function of normal mode frequency.

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/content/aip/journal/jcp/122/17/10.1063/1.1888505
2005-05-05
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of local structure on motions on the potential energy landscape for a model supercooled polymer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/17/10.1063/1.1888505
10.1063/1.1888505
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