Heat transport with a twist

Ethan Abraham*, Mohammadhasan Dinpajooh, Clàudia Climent, Abraham Nitzan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However, recent results suggest that the thermal conductance of polymers can be enhanced and that their heat transport behaviors may be highly sensitive to nanoscale control. Here we use non-equilibrium molecular dynamics simulations to study the effect of mechanical twist on the steady-state thermal conductance across multi-stranded polyethylene wires. We find that a highly twisted double-helical polyethylene wire can display a thermal conductance up to three times that of its untwisted form, an effect which can be attributed to a structural transition in the strands of the double helix. We also find that in thicker wires composed of many parallel strands, adding just one twist can increase its thermal conductance by over 30%. However, we find that unlike stretching a polymer wire, which causes a monotonic increase in thermal conductance, the effect of twist is highly non-monotonic, and certain amounts of twist can actually decrease the thermal conductance. Finally, we apply the Continuous Chirality Measure (CCM) in an attempt to explore the correlation between heat conductance and chirality. The CCM is found to correlate with twist as expected, but we attribute the observed heat transport behaviors to structural factors other than chirality.

Original languageEnglish
Article number174904
JournalJournal of Chemical Physics
Volume159
Issue number17
DOIs
StatePublished - 7 Nov 2023

Funding

FundersFunder number
U.S. Department of EnergyDE-AC05-76RL01830
Air Force Office of Scientific ResearchFA9550-23-1-0368
Office of Science
Basic Energy Sciences
University of Pennsylvania
Chemical Sciences, Geosciences, and Biosciences DivisionFWP 16249
Vagelos Institute for Energy Science and Technology, University of Pennsylvania

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