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Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials.

Rajni Chahal-Crockett1, Michael D Toomey1, Logan T Kearney1

  • 1Chemical Science Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.

Journal of the American Chemical Society
|June 2, 2026
PubMed
Summary
This summary is machine-generated.

Polyacrylonitrile (PAN) polymer cyclization kinetics were unraveled using deep learning. The initial nucleophile attack is slow, but subsequent ring formation accelerates charge transport for energy applications.

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Area of Science:

  • Polymer Science
  • Computational Chemistry
  • Materials Science

Background:

  • Charge transport in polymers like polyacrylonitrile (PAN) is vital for electronics and energy storage.
  • PAN facilitates cation transport (e.g., Li+) via cation-nitrile coordination in batteries.
  • The role of complex reactive polymer configurations in charge transport remains underexplored.

Purpose of the Study:

  • To investigate the kinetics of polyacrylonitrile (PAN) cyclization.
  • To understand the mechanism of charge transport enhancement in reactive polymer configurations.
  • To establish a pathway for designing advanced polymers for energy applications.

Main Methods:

  • Development of a deep-learning potential trained on ab initio energies and forces.
  • Simulation of nonequilibrium reactive PAN configurations.
  • Analysis of reaction free-energetics, rates, and charge transfer.
  • Validation using Infrared (IR) and Nuclear Magnetic Resonance (NMR) spectroscopy.

Main Results:

  • The initial nucleophile attack on the nitrile carbon is the rate-limiting step in PAN cyclization.
  • This initial step triggers rapid Li+-coupled electron transfer and sequential ring formation (∼10^4 times faster).
  • Extended PAN configurations with minimal dipolar and H-bonding interactions facilitate these rapid kinetics.

Conclusions:

  • A detailed mechanism for PAN cyclization and associated charge transport was elucidated.
  • The study highlights the importance of polymer configuration in dictating reaction kinetics.
  • Findings provide a foundation for designing novel reactive polymers with enhanced charge transport properties for energy storage and electronics.