Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations
Name
Henry-2009-Anomalous heat condu.pdf
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1.3 MB
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Adobe PDF
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Author(s)
Henry, Asegun
Chen, Gang
Date Issued
April 2009
Journal
Physical Review B
Publisher
American Physical Society
Citation
Henry, Asegun , and Gang Chen. “Anomalous heat conduction in polyethylene chains: Theory and molecular dynamics simulations.” Physical Review B 79.14 (2009): 144305. © 2009 The American Physical Society.
Version
Final published version
Abstract
In 1955 Fermi, Pasta, and Ulam showed that a simple model for a nonlinear one-dimensional chain of particles can be nonergodic, which implied infinite thermal conductivity. A more recent investigation of a realistic model for an individual polyethylene chain suggests that this phenomenon can even persist in real polymer chains. The reason for the divergent behavior and its associated mechanism, however, remains unclear. This paper presents a general formulation for normal-mode vibrational contributions to thermal conductivity, which is then used to analyze molecular dynamics simulations of individual polyethylene chains. Our analysis shows that cross correlations for midfrequency longitudinal-acoustic phonons are responsible for the divergent thermal conductivity in our model.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
http://dx.doi.org/10.1103/PhysRevB.79.144305
