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Nonequilibrium molecular dynamics calculation of the thermal conductivity based on an improved relaxation scheme
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10.1063/1.2969762
/content/aip/journal/jcp/129/7/10.1063/1.2969762
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2969762

Figures

Image of FIG. 1.
FIG. 1.

Schematic of (a) the NEMD simulation system applying the relaxation-improved source-and-sink scheme and (b) the temperature profile for periodic boundary conditions.

Image of FIG. 2.
FIG. 2.

(a) Temperature profiles and (b) density profiles for various thermal perturbation strengths. The mean system temperature is and the mean density is .

Image of FIG. 3.
FIG. 3.

Time averages for liquid argon simulation for (a) the thermal conductivity, (b) the heat source density, and (c) the left and right mean temperatures.

Image of FIG. 4.
FIG. 4.

Dependence of the calculated thermal conductivity of liquid argon on the strength of the applied thermal perturbation, , , and an averaging time of .

Image of FIG. 5.
FIG. 5.

(a) Temperature profiles and (b) density profiles for various system lengths. The mean system temperature is and the mean density is . For , ; for , ; and for , .

Image of FIG. 6.
FIG. 6.

Time averages for (a) the thermal conductivity, (b) the heat source density, and (c) the left and right mean temperatures for solid argon with and .

Image of FIG. 7.
FIG. 7.

Dependence of the thermal conductivity of solid argon on the system size. , , and an averaging time of . The cross-hatched block represents the uncertainty of the EMD results of Tretiakov and Scandolo (Ref. 36).

Image of FIG. 8.
FIG. 8.

Comparison of calculated thermal conductivity of solid argon at various temperatures with experimental data from Refs. 44 (◆), 45 (○), 46 (●), and 47 (◻), and EMD results from Refs. 35 (▲), 36 (▽), NEMD results from Ref. 19 (△) calculated by extrapolating the system size to infinity and a theoretical prediction of [(---) Ref. 39] combined with previous experimental data (Ref. 44) to determine the coefficient.

Tables

Generic image for table
Table I.

Rescaled units for the physical parameters used in the MD simulations. is the Boltzmann constant. The physical parameters using rescaled units are indicated by a superscript “.”

Generic image for table
Table II.

Calculated thermal conductivities and previous data for liquid argon at specified temperatures and numerical densities.

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/content/aip/journal/jcp/129/7/10.1063/1.2969762
2008-08-21
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonequilibrium molecular dynamics calculation of the thermal conductivity based on an improved relaxation scheme
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/7/10.1063/1.2969762
10.1063/1.2969762
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