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cond-mat.mtrl-sci2026
Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials
Rajni Chahal-Crockett, Michael D. Toomey, Logan T. Kearney +4
Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li+, by facilitating dyn…
cond-mat.mtrl-sci2024
Deep Learning Interatomic Potential Connects Molecular Structural Ordering to Macroscale Properties of Polyacrylonitrile (PAN) Polymer
Rajni Chahal, Michael D. Toomey, Logan T. Kearney +4
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental un…