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Characterization of Thermal Transport in One-dimensional Solid Materials
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Thermal Transport in Molecular Forests.

Aashish Bhardwaj1, A Srikantha Phani1, Alireza Nojeh2,3

  • 1Department of Mechanical Engineering, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada.

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|January 15, 2021
PubMed
Summary

Heat propagation in molecular forests is puzzling. A new study reveals that the persistence length, segment orientation, and vibrations of quasi-one-dimensional materials (Q1DMs) control thermal conductivity reduction in these complex structures.

Keywords:
generic modelingheat localizationmolecular forestspersistance lengthquasi-one-dimensional materialsthermal transport

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Polymer Physics

Background:

  • Quasi-one-dimensional materials (Q1DMs) like nanowires and carbon nanotubes can have high thermal conductivity.
  • However, assemblies of these materials, such as molecular forests, often exhibit reduced thermal conductivity, a phenomenon lacking a clear molecular explanation.
  • The complex structures of molecular forests have historically obscured the underlying mechanisms of heat transport.

Purpose of the Study:

  • To elucidate the microscopic mechanisms responsible for the reduction of thermal conductivity (κ) in molecular forests.
  • To establish a generic molecular picture explaining heat propagation in complex Q1DM assemblies.
  • To identify the key material properties and vibrational modes that govern thermal transport in these structures.

Main Methods:

  • Utilized coarse-grained simulations to model heat propagation.
  • Integrated concepts from polymer physics to analyze material behavior.
  • Applied principles of thermal transport theory to interpret simulation results.

Main Results:

  • Demonstrated that thermal conductivity in molecular forests is governed by a complex interplay of factors.
  • Identified the persistence length of Q1DMs as a critical parameter influencing heat transport.
  • Showed that segment orientations and flexural vibrations play a crucial role in modulating thermal conductivity.
  • Revealed a delicate balance among these factors dictates the overall reduction in κ.

Conclusions:

  • The reduction in thermal conductivity in molecular forests is not solely due to material properties but is significantly influenced by structural and dynamic factors.
  • A comprehensive understanding of heat propagation in Q1DMs requires considering their collective behavior within assemblies.
  • The findings provide a new molecular-level perspective on thermal transport in complex nanomaterials.