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…
cond-mat.soft2025
Cross-scale Modeling of Polymer Topology Impact on Extrudability through Molecular Dynamics and Computational Fluid Dynamics
Yawei Gao, Jan Michael Carrillo, Logan T. Kearney +7
Understanding how polymer topology influences melt extrudability is critical for advancing material design in extrusion-based additive manufacturing. In this work, we develop a bot…