Eilmes Andrzej, Kubisiak Piotr
Faculty of Chemistry, Jagiellonian University , Ingardena 3, 30-060 Kraków, Poland.
J Phys Chem B. 2015 Sep 3;119(35):11708-20. doi: 10.1021/acs.jpcb.5b05705. Epub 2015 Aug 13.
Molecular dynamics simulations have been applied to study properties of ternary oligoglyme/ionic liquid/lithium salt electrolytes. Different types of lithium coordination and phase behavior have been observed depending on the liquid/salt anion: from full phase separation and Li(+) coordination exclusively to anions in systems with BF4(-) to rather homogeneous systems and prevailing Li(+)-hexaglyme coordination for FSI(-) or B(CN)4(-) anion. Observed structural properties have been successfully correlated to the binding energies of Li(+)-glyme complexes in solution calculated within an explicit solvent model. Conversely, an implicit solvent approach has failed to predict differences between electrolytes based on different ionic liquids.
分子动力学模拟已被用于研究三元低聚乙二醇二甲醚/离子液体/锂盐电解质的性质。根据液体/盐阴离子的不同，观察到了不同类型的锂配位和相行为：从完全相分离且Li(+)仅与含BF4(-)体系中的阴离子配位，到相当均匀的体系，以及对于FSI(-)或B(CN)4(-)阴离子以Li(+)-六甘醇二甲醚配位为主。观察到的结构性质已成功地与在显式溶剂模型中计算得到的溶液中Li(+)-甘醇二甲醚配合物的结合能相关联。相反，隐式溶剂方法未能预测基于不同离子液体的电解质之间的差异。
