Closed‑loop design of redox‑active ligands for reversible, electrically controlled separations
Rare‑earth elements are essential for energy, defense, and manufacturing, but they are difficult to separate due to their nearly identical chemical properties. AXIS, led by ORNL’s Jim Browning in partnership with the University of Illinois Urbana-Champaign, involves the development of an AI‑guided framework to design redox‑active ligands, or molecules that bind target ions and can be switched by electricity, to enable cleaner, more selective separations.
The team will use chemical language models to propose candidate ligands and machine‑learned molecular simulations to study complex liquid‑liquid systems. Neutron scattering techniques at ORNL will show how ligands assemble at interfaces and move ions under electrochemical conditions, informing AI‑assisted thermodynamic and process modeling to predict system performance. Experiments will use electrochemical liquid‑liquid extraction platforms and test realistic feedstocks with industry partners to explore scalable recovery pathways.
