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The potential energy landscape contribution to the dynamic heat capacity
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10.1063/1.3590107
/content/aip/journal/jcp/134/19/10.1063/1.3590107
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/19/10.1063/1.3590107
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Plot of the non-bonded potential energy contribution to the dynamic heat capacity as a function of log frequency. The squares are the full non-bonded heat capacity, the inverted triangles are the IS heat capacity, and the triangles are the difference between the two. (a) and (b) show the storage part (C V ) on a linear vertical scale, and (c) and (d) show the loss part (C V ) on a logarithmic vertical scale. In parts (a) and (c), results are shown for a low packing fraction system (T = 4.0, ρ = 1.033, η = 0.481), and in parts (b) and (d) a high packing fraction system (T = 1.4, ρ = 1.033, η = 0.559) is shown. The solid lines are fits to the Cole-Davidson function.20

Image of FIG. 2.
FIG. 2.

Plot of the Cole-Davidson fitting parameters. (a) Cole-Davidson stretching parameter β (squares) against relaxation time τ on a logarithmic scale. (b) β plotted against packing fraction η. (c) The low frequency limit of the pairwise potential energy contribution to the dynamic heat capacity (inverted triangles) plotted against the relaxation time on a logarithmic scale. (d) The relaxation time (triangles) plotted on a logarithmic scale plotted against packing fraction η.

Image of FIG. 3.
FIG. 3.

Plot of the equilibrium heat capacity as a function packing fraction. The squares are the unquenched and non-bonded heat capacity, the inverted triangles are the results from the quenching simulations, and the triangles are the difference between the two. The diamonds are the contribution to the heat capacity from the bonds in the quenched simulations. Inset: Plot of the full quenched equilibrium heat capacity (including contributions from both the bonded and non-bonded interactions) against inverse temperature squared at a fixed density (ρ = 1.033). The error bars are on the order of symbol size. The straight line through the origin is a guide to the eye, and the dashed line is a fit to Eq. (5) with σ = 0.95 ± 0.05 and λ = 1.5 ± 0.2. The fitting parameters for the other densities (not shown) are σ = 1.1± 0.3, λ = 1.5± 0.8 for ρ = 1.06 and σ = 0.45 ± 0.01, λ = 1.7 ± 0.1 for ρ = 0.944.

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/content/aip/journal/jcp/134/19/10.1063/1.3590107
2011-05-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The potential energy landscape contribution to the dynamic heat capacity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/19/10.1063/1.3590107
10.1063/1.3590107
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