水溶液
冠醚
化学
锂(药物)
背景(考古学)
电化学
离子
无机化学
牙冠(牙科)
材料科学
物理化学
有机化学
医学
古生物学
电极
复合材料
生物
内分泌学
作者
Ramón González-Pérez,Stephen Adams,Alexander W. Dowling,William A. Phillip,Jonathan K. Whitmer
标识
DOI:10.26434/chemrxiv-2023-m0r2f
摘要
Lithium ion-based batteries are ubiquitous in modern technology due to applications in personal electronics and high-capacity storage for electric vehicles. Concerns about lithium supply and battery waste have prompted interest in lithium recycling methods. The crown ether, 12-crown-4, has been studied for its abilities to form stable complexes with lithium ions (\ce{Li+}). In this paper, molecular dynamics simulations are applied to examine the binding properties of a 12-crown-4—\ce{Li+} system in aqueous solution. It was found that 12-crown-4 did not form stable complexes with \ce{Li+} in aqueous solution due to the binding geometry which was prone to interference by surrounding water molecules. In addition, the binding properties of sodium ions (\ce{Na+}) to 12-crown-4 are examined for comparison. Subsequently, calculations were performed with the crown ethers 15-crown-5 and 18-crown-6 to study their complexation with \ce{Li+} as well. It was determined that binding was unfavorable for both types of ions for all three crown ethers tested, though 15-crown-5 and 18-crown-6 showed a marginally greater affinity for \ce{Li+} than 12-crown-4. Metastable minima present in the potential of mean force for \ce{Na+} render binding marginally more likely there. We discuss these results in the context of membrane based applications of crown ethers for \ce{Li+} separations.
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