Thermal conduction in molecular chains: Non-Markovian effects

Details Thermal conduction in molecular chains: Non-Markovian effects Thermal conduction in molecular chains: Non-Markovian effects

2008-02-11

arxiv.org/abs/0802.1542v1

Journal of Chem. Phys. 128, 224710 (2008)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

10.1063/1.2938092

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.

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