Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6.

Abstract

The thermal conductivity of the amorphous phase of polyamide-6,6 is investigated by nonequilibrium molecular dynamics simulations. Two different algorithms are used, reverse nonequilibrium molecular dynamics and the dual-thermostat method. Particular attention is paid to the force field used. Four different models are tested, flexible and rigid bonds and… (More)

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Cite this paper

@article{Lussetti2007NonequilibriumMD, title={Nonequilibrium molecular dynamics calculation of the thermal conductivity of amorphous polyamide-6,6.}, author={Enrico Lussetti and Takamichi Terao and Florian M{\"u}ller-Plathe}, journal={The journal of physical chemistry. B}, year={2007}, volume={111 39}, pages={11516-23} }