Lithium ion-based batteries are ubiquitous in modern technology due to applications in personal electronics and high-capacity storage for (e.g.) electric vehicles. Lithium resources are limited, and the large recent increases in demand and a general desire for less energy intensive, more environmnentally responsible processes have lead to increased interest in Lithium recycling methods. Our long-term interest is in improving membrane technologies comprised of unique structures is used to separate Li+ in brines using polymeric membranes functionalized with unique ligands to capture ions via host-guest interactions. Thus, in this work, we perform Molecular Dynamics simulations of specific hosts—crown ethers—in aqueous solutions of three different crown ethers to understand their binding affinity to Li+, and the mechanics with which they bind. Free energy calculations with umbrella sampling were used to compute the potential of mean force PMF of each system, as well as to Na+ a typical competitor ion in brines. We report on the relative efficacy of binding for these ions and its implications for the design of lithium separation membranes.

Thermodynamics of ionic bonding with crown ethers

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