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Updated: Jun 27, 2025

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Thermal transport in fullerene-based molecular junctions: molecular dynamics simulations
Joanna Li1,2, Jonathan J Wang3, Dvira Segal1,3
1Department of Physics, University of Toronto, 60 Saint George St., Toronto, Ontario M5S 1A7, Canada.
Abstract:
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics (MD) simulations. We compute the thermal conductances of C60fullerene monomers, dimers, and trimers utilizing three distinct MD methods. We observe the equilibration dynamics in one approach, and employ two other nonequilibrium steady state simulation methods. We discuss technical aspects of each simulation technique, and show that their predictions for the thermal conductance agree. Our simulations reveal that while the thermal conductance of fullerene monomer and dimer junctions remains similar, that of trimer junctions experiences a significant reduction. This study could assist in the design of high-performing thermoelectric junctions, where low thermal conductance is desired.
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