Classical stochastic MD with explicit gold layers reproduces ~20 pW/K thermal conductance in alkanedithiol single-molecule junctions and shows harmonic Landauer calculations miss anharmonic effects at room temperature.
Energy dissipation and transport in nanoscale devices
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Stochastic Simulation of Nonequilibrium Heat Conduction in Extended Molecule Junctions
Classical stochastic MD with explicit gold layers reproduces ~20 pW/K thermal conductance in alkanedithiol single-molecule junctions and shows harmonic Landauer calculations miss anharmonic effects at room temperature.