2008/02/11 by Dvira Segal
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Organic and Molecular Conductors Research #Thermal properties of materials #cond-mat.mes-hall
paper · pdf · doi:10.1063/1.2938092
published as Journal of Chem. Phys. 128, 224710 (2008)
arxiv created 2008/02/11 · openalex publication_date 2008/06/13 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.