Specific Ion Solvation and Pairing Effects in Glycerol Carbonate
Specific Ion Solvation and Pairing Effects in Glycerol Carbonate
复制标题
碳酸甘油酯中的特定离子溶剂化和配对效应
DOI：
10.1021/acs.jpcb.1c06575
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Beck, Thomas L.
中科院分区：
文献类型：
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作者：
Eisenhart, Andrew E.;Beck, Thomas L.
确定非水溶剂溶解无机盐背后的驱动力是开发绿色溶剂的重要一步。在这里，我们重点关注一种有前途的溶剂：碳酸甘油酯 (GC)。我们利用从头分子动力学模拟，在之前的工作基础上详细描述了碳酸甘油酯与一系列阴离子、锂离子和 LiF 离子对的相互作用。通过这些研究，我们重点介绍了随着阴离子尺寸的增加，溶剂化行为的变化、锂与 GC 氧的结合竞争，以及 GC 溶液中 LiF 离子对的行为。这些结果表明了阳离子特性在离子对结构和动力学中的重要性，并有助于深入了解 GC 中特定离子效应背后的关键因素。
Identifying the driving forces behind the solvation of inorganic salts by nonaqueous solvents is an important step in the development of green solvents. Here we focus on one promising solvent: glycerol carbonate (GC). Usingab initiomolecular dynamics simulations, we build upon our previous work by detailing glycerol carbonate’s interactions with a series of anions, a lithium ion, and the LiF ion pair. Through these investigations, we highlight the changes in solvation behavior as the anion size increases, the competition of binding shown by lithium for the oxygens of GC, and the behavior of the LiF ion pair in a GC solution. These results indicate the importance of the cation’s identity in ion-pairing structure and dynamics and lend insight into the key factors behind the specific ion effects seen in GC.