Pump mechanics formalism

We have presented here several theoretical tools for exploring mechanisms of heat flow in molecular junctions a generalized Langevin equation approach, the master equation formalism, and classical MD simulations. Using these techniques, we have inferred that the thermal conductance of nanosystems results from an intricate interplay between the molecular structure, the contact properties, and the reservoir s spectral functions. Our minimal single-mode junction model clearly exposed the role of anharmonic interactions in bringing out nonlinear transport characteristics. This has lead us to propose unique thermal devices, a thermal rectifier and a heat pump. 

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