2 papers
cond-mat.mtrl-sci2026
Evaluating dispersion models for ab initio simulation of G-I and G-II molten fluoride salts
Shubhojit Banerjee, Rajni Chahal-Crockett, Julian Barra +1
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals of…
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…