High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations

PRL

A. Henry and G. Chen, High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations, Phys. Rev. Lett., 101, 235502 (2008)

http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.101.235502

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ABSTRACT

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.

High Thermal Conductivity of Single Polyethylene Chains Using Molecular Dynamics Simulations