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Phys Rev Lett. 2008 Dec 5;101(23):235502. Epub 2008 Dec 5.

High thermal conductivity of single polyethylene chains using molecular dynamics simulations.

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Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.


We use molecular dynamics simulations to calculate the thermal conductivity of single polyethylene chains employing both the Green-Kubo approach and a modal decomposition method. Although bulk polyethylene is a thermal insulator, our results suggest that the thermal conductivity of an individual polymer chain can be very high, even divergent in some cases. Our results suggest that polymers can be engineered with high thermal conductivity for a wide variety of applications.

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