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Predicting the Phonon Properties of Carbon Nanotubes Using the Spectra Energy Density

[+] Author Affiliations
J. A. Thomas, J. E. Turney, R. M. Iutzi, A. J. H. McGaughey

Carnegie Mellon University, Pittsburgh, PA

C. H. Amon

University of Toronto, Toronto, ON, Canada; Carnegie Mellon University, Pittsburgh, PA

Paper No. IHTC14-22262, pp. 305-312; 8 pages
  • 2010 14th International Heat Transfer Conference
  • 2010 14th International Heat Transfer Conference, Volume 6
  • Washington, DC, USA, August 8–13, 2010
  • Conference Sponsors: Heat Transfer Division
  • ISBN: 978-0-7918-4941-5 | eISBN: 978-0-7918-3879-2
  • Copyright © 2010 by ASME


Thermal transport by phonons in water/carbon nanotube (CNT) composite systems is investigated using molecular dynamics (MD) simulation. We calculate the spectral energy density of empty and water-filled CNTs and use it to extract the mode-specific phonon group velocities, relaxation times, and thermal conductivities. The total thermal conductivity predicted from the spectral energy density is consistent with what we predict using a direct application of the Fourier law in an MD simulation. The number of atoms and simulation runtime required to predict the spectral energy density, however, are both at least one order-of-magnitude smaller.

Copyright © 2010 by ASME



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