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

Key Points

• This research aims to elucidate the mechanism of electron-ion transport in polyacrylonitrile (PAN) using reactive deep learning potentials.
• Validated computational findings with infrared (IR) and nuclear magnetic resonance (NMR) experiments.
• Analyzed kinetic behavior in extended configurations of PAN to assess charge transport properties.
• Observed times faster sequential ring-formation of remaining nitriles in PAN.
• Demonstrated that minimal dipolar and H-bonding interactions facilitate rapid kinetics in PAN.