2 papers
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…
physics.chem-ph2022
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF4 Molten Salt
Rajni Chahal, Santanu Roy, Martin Brehm +3
LiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. Howeve…