Characterization of ion binding guided by ∆∆G and mobility calculations in ethylene oxide-rich environments*

In light of ongoing global energy issues, there is a need for new, innovative materials to address critical problems. One such issue surrounds the capture and recovery of lithium from naturally occurring brines and e-waste recycling. Through the utilization of polymeric membranes tailored with distinctive ligands, Li⁺ can be entrapped through host-guest interactions. In this work, ethylene oxide-rich environment systems are proposed for Li⁺ separation. We utilize Molecular Dynamics simulations for the calculation of relevant properties to ion permeation through a membrane, including the relative solvation free energy of the cations at finite dilution and the ionic mobility. We establish limits for the separation of Li⁺ from Na⁺ as a comparable monovalent ion and discuss the implications of these results for developing lithium capture technologies.