Thermal conduction in molecular chains: non-Markovian effects.
We study the effect of non-Markovian reservoirs on the heat conduction properties of short to intermediate size molecular chains. Using classical molecular dynamics simulations, we show that the distance dependence of the heat current is determined not only by the molecular properties, rather it is also critically influenced by the spectral properties of the heat baths, for both harmonic and anharmonic molecular chains. For highly correlated reservoirs the current of an anharmonic chain may exceed the flux of the corresponding harmonic system. Our numerical results are accompanied by a simple single-mode heat conduction model that can capture the intricate distance dependence obtained numerically.
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6, Canada. dsegal@chem.utoronto.ca
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Segal