Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published November 16, 2015 | Published + Submitted
Journal Article Open

Crystalline polymers with exceptionally low thermal conductivity studied using molecular dynamics


Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the intrinsic thermal conductivity of polymers remain largely unexplored as thermal transport has been studied in relatively few polymers. Here, we use molecular dynamics simulations to study heat transport in polynorbornene, a polymer that can be synthesized in semi-crystalline form using solution processing. We find that even perfectly crystalline polynorbornene has an exceptionally low thermal conductivity near the amorphous limit due to extremely strong anharmonic scattering. Our calculations show that this scattering is sufficiently strong to prevent the formation of propagating phonons, with heat being instead carried by non-propagating, delocalized vibrational modes known as diffusons. Our results demonstrate a mechanism for achieving intrinsically low thermal conductivity even in crystalline polymers that may be useful for organic thermoelectrics.

Additional Information

© 2015 AIP Publishing LLC. Received 14 September 2015; accepted 9 November 2015; published online 19 November 2015. This work was supported by an ONR Young Investigator Award under Grant No. N00014-15-1-2688 and by startup funds from Caltech. The authors thank Professor William A. Goddard and members of his group for assistance with the LAMMPS software.

Attached Files

Published - 1.4936195.pdf

Submitted - 1509.04365v1.pdf


Files (4.5 MB)
Name Size Download all
2.4 MB Preview Download
2.1 MB Preview Download

Additional details

August 20, 2023
August 20, 2023