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Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains
Journal of Chemical Physics
  • Souvik Pal, Virginia Polytechnic Institute and State University
  • Ganesh Balasubramanian, Iowa State University
  • Ishwar K. Puri, Virginia Polytechnic Institute and State University
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If their thermal conductivity can be lowered, polyacetylene (PA) and polyaniline(PANI) offer examples of electrically conducting polymers that can have potential use as thermoelectrics. Thermal transport in such polymers is primarily influenced by bonded interactions and chain orientations relative to the direction of heat transfer. We employ molecular dynamics simulations to investigate two mechanisms to control the phonon thermal transport in PANI and PA, namely, (1) mechanical strain and (2) polymer combinations. The molecular configurations of PA and PANI have a significant influence on their thermal transport characteristics. The axial thermal conductivity increases when a polymer is axially stretched but decreases under transverse tension. Since the strain dependence of the thermal conductivity is related to the phonon scattering among neighboring polymer chains, this behavior is examined through Herman's orientation factor that quantifies the degree of chain alignment in a given direction. The conductivity is enhanced as adjacent chains become more aligned along the direction of heat conduction but diminishes when they are orthogonally oriented to it. Physically combining these polymers reduces the thermal conductivity, which reaches a minimum value for a 2:3 PANI/PA chain ratio.

The following article appeared in Journal of Chemical Physics 136 (2012): 044901, doi:10.1063/1.3678848.

Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
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American Institute of Physics
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Souvik Pal, Ganesh Balasubramanian and Ishwar K. Puri. "Modifying thermal transport in electrically conducting polymers: Effects of stretching and combining polymer chains" Journal of Chemical Physics Vol. 136 Iss. 4 (2012) p. 044901
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