Heat conduction across molecular junctions between nanoparticles

Samy Merabia (1) , Jean-Louis Barrat (2) , Laurent J. Lewis (3)

1 LPMCN - Laboratoire de Physique de la Matière Condensée et Nanostructures
2 LIPhy - Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères]
3 RQMP - Regroupement Québécois sur les Matériaux de Pointe

We investigate the problem of heat conduction across a molecular junction 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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Samy Merabia, Jean-Louis Barrat, Laurent J. Lewis. Heat conduction across molecular junctions between nanoparticles. Journal of Chemical Physics, 2011, 134, pp.234707. ⟨10.1063/1.3600667⟩. ⟨hal-00596316⟩