Heat conduction across molecular junctions between nanoparticles

S Merabia and JL Barrat and LJ Lewis, JOURNAL OF CHEMICAL PHYSICS, 134, 234707 (2011).

DOI: 10.1063/1.3600667

We investigate the problem of heat conduction across molecular junctions connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length independent conductance is recovered; its precise value, however, is found to depend sensitively on the overlap between the vibrational spectrum of the junction and the density of states of the nanoparticles that act as thermal contacts. In a liquid environment, the conductance is constant up to a crossover length, above which a standard Fourier regime is recovered. (C) 2011 American Institute of Physics. doi: 10.1063/1.3600667

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