Schematic of (a) the NEMD simulation system applying the relaxation-improved source-and-sink scheme and (b) the temperature profile for periodic boundary conditions.
(a) Temperature profiles and (b) density profiles for various thermal perturbation strengths. The mean system temperature is and the mean density is .
Time averages for liquid argon simulation for (a) the thermal conductivity, (b) the heat source density, and (c) the left and right mean temperatures.
Dependence of the calculated thermal conductivity of liquid argon on the strength of the applied thermal perturbation, , , and an averaging time of .
(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 , .
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 .
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).
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.
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 “.”
Calculated thermal conductivities and previous data for liquid argon at specified temperatures and numerical densities.
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