Exploring the Limits of Ether Oxygen Inclusion in Polymer Membranes for Alkali Ion Separations

The global energy landscape necessitates novel materials for critical applications, such as the efficient capture of lithium from natural brines and electronic waste. This work examines the potential of polymer membranes, enriched with ether oxygens, to selectively capture alkali ions, specifically targeting Li⁺. By employing Molecular Dynamics simulations, we investigate the role of ethylene oxide-rich environments in Li⁺ separation, assessing key properties such as solvation free energy in both ether-rich and aqueous phases, as well as ionic mobility. We also explore the selectivity limits for Li⁺ over Na⁺, offering insights into the design of polymer membranes for enhanced lithium recovery.