Temperature Effects in the thermal conductivity of aligned amorphous Polyethylene -- A molecular Dynamics study

TL;DR

This study uses molecular dynamics simulations to explore how the thermal conductivity of aligned amorphous polyethylene varies with temperature, revealing a shift in peak conductivity to lower temperatures as alignment increases, linked to phonon transport mechanisms.

Contribution

It provides new insights into the temperature-dependent thermal transport in aligned polymers and demonstrates how structural disorder influences phonon behavior in polyethylene.

Findings

Peak thermal conductivity shifts to lower temperatures with increased alignment.

Disorder reduction enhances low-temperature thermal transport.

Crossover from disorder to anharmonicity dominates phonon transport in aligned PE.

Abstract

We analyze, through molecular dynamics simulations, the temperature dependence of the thermal conductivity (k) of chain-oriented amorphous polyethylene (PE). We find that at increasing levels of orientation, the temperature corresponding to a peak k progressively decreases. Un-oriented PE exhibits the peak k at 350 K, while aligned PE under an applied strain of 400% shows a maximum at 100 K. This transition of peak k to lower temperatures with increasing alignment is explained in terms of a crossover from disorder to anharmonicity dominated phonon transport in aligned polymers. Evidence for this crossover is achieved by manipulating the disorder in the polymer structure and studying the resulting change in temperature corresponding to peak k. Disorder is modified through a change in the dihedral parameters of the potential function, allowing a change in the relative fraction of trans and gauche transformations. The results shed light on the underlying thermal transport processes in aligned polymers and hold importance for low temperature applications of polymer materials in thermal management technologies.