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  • Title: Thermal boundary conductance and thermal rectification in molecules.
    Author: Leitner DM.
    Journal: J Phys Chem B; 2013 Oct 24; 117(42):12820-8. PubMed ID: 23701185.
    Abstract:
    An approach is presented to calculate thermal boundary resistance in molecules, which occurs, for example, at the interfaces between moieties held at fixed temperatures and a molecular bridge that connects them. If the vibrational frequencies of each moiety lie outside of the band of heat-carrying modes of the bridge, anharmonic interactions mediate thermal conduction at the boundaries. We have expressed thermal boundary conductance in terms of the low-order anharmonic interactions between a moiety and a molecular bridge. Differences in the temperature-dependent boundary conductance at each end of the bridge can be exploited in the design of a molecular thermal diode. The approach is illustrated with the calculation of thermal boundary conductance and thermal rectification in azulene-(CH2)N-anthracene.
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