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(a) Schematic diagram of the computational cell. Periodic boundary conditions are applied in all three directions. (b) Snapshot of Ar atoms on bare Au or Au|SAM surface at 300 K and 15 bars for ε sf/k B T = 0.342.
Temperature profiles for (a) Au-Ar system and (b) Au|SAM-Ar system at 300 K, 15 bars, and ε sf/k B T = 0.342. The total heat flux is 16 MW/m2.
Solid-gas interfacial thermal conductance as a function of solid-gas interaction strength ε sf. The horizontal dashed line indicates the theoretical maximum G K (2.00 MW/m2K). The uncertainties are determined from the analysis of six independent simulation runs. The inset is the average interaction time between gas atoms and the solid.
TAC as a function of solid-gas interaction strength ε sf for (a) Ar-Au interface and (b) Ar-Au|SAM interface.
Time correlation function of the interfacial heat power across the Au-Ar and Au|SAM-Ar interfaces in the case of ε sf/k B T = 0.17. The inset shows running integral of the time correlation function.
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