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Cluster glasses of ultrasoft particles
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10.1063/1.4765704
/content/aip/journal/jcp/137/18/10.1063/1.4765704
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/18/10.1063/1.4765704
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Radial distribution functions of the binary mixture along the isochore ρ = 4.0 for selected temperatures (see legend). (a) g 11(r), (b) g 12(r), and (c) g 22(r).

Image of FIG. 2.
FIG. 2.

Radial distribution functions of the polydisperse model along the isochore ρ = 5.0 for selected temperatures (see legend). (a) g 11(r), (b) g 13(r), and (c) g 33(r). Correlation functions involving particles of intermediate size (α = 2) are not shown.

Image of FIG. 3.
FIG. 3.

Distribution of cluster population numbers n cl for various temperatures (see legend) in (a) the binary mixture and (b) the polydisperse model.

Image of FIG. 4.
FIG. 4.

Distribution of chemical compositions of the clusters (a) for the binary mixture in the plane and (b) for the polydisperse model in the plane. The radii of the circles are proportional to the probability of finding clusters with a given chemical composition. The state points are (a) T = 0.35 for the binary mixture and (b) T = 0.45 for the polydisperse model.

Image of FIG. 5.
FIG. 5.

Thermodynamic and cluster properties of the binary mixture (black and white symbols) as a function of T : (a) total potential energy U(T), (b) specific heat C V (T), and (c) fraction P(n cl) of selected cluster populations n cl. The vertical dotted line in (b) marks the position of the peak of the specific heat. In (a) data for the monodisperse GEM-4 model at a density ρ = 4.097 are included for comparison (red symbols).

Image of FIG. 6.
FIG. 6.

Black and white symbols: as Fig. 5 for the polydisperse model. Red symbols in (a) are data for the monodisperse GEM-8 model at a density ρ = 5.0.

Image of FIG. 7.
FIG. 7.

Snapshots of the particles’ positions, above and below the clustering temperature T * of the binary mixture: (a) T = 0.75 and (b) T = 0.35. Particles of species 1 and 2 are depicted as small white spheres and big red spheres, respectively. For clarity, only particles contained within a vertical slab of thickness 4 are shown.

Image of FIG. 8.
FIG. 8.

Same as Fig. 7 but for the polydisperse model: (a) T = 2.44 and (b) T = 0.64. Particles of species 1, 2, and 3 are depicted as small white spheres, intermediate blue spheres, and big red spheres, respectively. For clarity, only particles contained within a vertical slab of thickness 4 are shown.

Image of FIG. 9.
FIG. 9.

Radial distribution function of the clusters’ centers of mass in the binary mixture at some selected temperatures (see legend): (a) , (b) , and (c) .

Image of FIG. 10.
FIG. 10.

As Fig. 9 for the polydisperse system: (a) , (b) , and (c) .

Image of FIG. 11.
FIG. 11.

Static structure factors of the clusters’ centers of mass in the binary mixture at some selected temperatures (see legend): (a) , (b) , and (c) .

Image of FIG. 12.
FIG. 12.

Static structure factors of the clusters’ centers of mass in the polydisperse system at some selected temperatures (see legend): (a) , (b) , and (c) .

Image of FIG. 13.
FIG. 13.

Arrhenius plot of the diffusion coefficients (symbols). (a) D 1 and D 2 for the binary mixture. (b) Total diffusion coefficient D for the polydisperse model. The vertical dotted lines indicate the location of the clustering transition (T *) and cluster glass transition (T g ). Dashed lines are fits to an VFT law (for T > T g) and to an Arrhenius law (for T < T g, activation energies are indicated).

Image of FIG. 14.
FIG. 14.

Diffusivities of the GEM-8 model vs. ρ/T. Filled symbols are data for the monodisperse system.22 Empty symbols are data for the polydisperse system of this work. The thick dashed lines indicate Arrhenius-like behavior in the cluster crystal and cluster glass of the monodisperse and polydisperse systems, respectively.

Image of FIG. 15.
FIG. 15.

Intermediate scattering functions for the binary mixture evaluated at various temperatures (see legend): (a) , (b) , (c) F 11(k = 6, t) , and (d) F 22(k = 5, t). The clustering and cluster glass transitions are highlighted with bold dashed and bold continuous lines, respectively.

Image of FIG. 16.
FIG. 16.

As Fig. 15 for the polydisperse model: (a) F s (k = 5.8, t) and (b) F(k = 5.8, t).

Image of FIG. 17.
FIG. 17.

Structural relaxation times (a) τ1 and τ2 for the binary mixture and (b) τ for the polydisperse model as a function of 1/T. The dashed lines represents VFT fits.

Image of FIG. 18.
FIG. 18.

Typical displacements of selected small particles in the binary mixture at T = 0.3843 (panels (a) and (b)) and T = 0.4983 (panels (c) and (d)). As indicated in the legend, the color of the line indicates the population of the cluster to which the particle belongs at time t. Portions of the trajectory during which the particle is isolated are highlighted with a thick red line.

Image of FIG. 19.
FIG. 19.

(Symbols) Coherent scattering functions evaluated for the clusters’ centers of mass in the binary mixture. The respective data for the coherent scattering functions F αβ(k, t), calculated on a particle basis, are included as solid lines. Panels (a) and (b) show data at different temperatures (see legend) and fixed wave vector. The selected wave vectors are k * = 6 for 1-1 correlations (a) and k * = 5 for 2-2 correlations (b). Panels (c) and (d) show data at fixed temperature T = T g = 0.48 and different wave vectors (see legend) for 1-1 correlations (c) and 2-2 correlations (d).

Image of FIG. 20.
FIG. 20.

T-dependence of the diffusion coefficients D 1 and D 2 in the binary mixture for different equilibration criteria. The different data sets correspond to different values of the total RMSD (open symbols) and partial RMSD (full symbols) targeted during the equilibration run (see legend). Inset: Equilibration time t eq as a function of T for the different equilibration criteria.

Image of FIG. 21.
FIG. 21.

Dependence of the coherent intermediate scattering functions (a) F 1(k = 6, t) and (b) F 2(k = 6, t) on the equilibration criterion in the binary mixture at T = T g = 0.48. Colors are the same as in Fig. 20.

Image of FIG. 22.
FIG. 22.

Dependence of the radial distribution functions (a) and (b) on the equilibration criterion in the binary mixture at T = 0.3843 < T g . Colors are the same as in Fig. 20.

Image of FIG. 23.
FIG. 23.

Comparison of the temperature dependence of the diffusion coefficients obtained from Newtonian (circles) and Monte Carlo (squares) dynamics in the polydisperse system. The diffusion coefficients of the MC data set have been multiplied by a factor 75. The vertical dotted lines indicate the clustering transition T * and glass transition T g. The dashed lines indicate power-law and linear behavior, and are included for comparison with the simulation data.

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/content/aip/journal/jcp/137/18/10.1063/1.4765704
2012-11-13
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Cluster glasses of ultrasoft particles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/18/10.1063/1.4765704
10.1063/1.4765704
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