We studied dynamic and structural properties of two lithium conducting salts in the aprotic organic solvent adiponitrile by a combination of atomistic molecular dynamics (MD) simulations, quantum chemical calculations, and experimental findings. The outcomes of our simulations reveal significant differences between both lithium salts, namely lithium tetrafluoroborate (LiBF₄) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) at various concentrations, which can be mainly attributed to the solvation behavior of the individual anions. The increased tendency of ion complex formation for LiBF₄ is reflected by lower values regarding the measured and computed effective ionic conductivities when compared to LiTFSI. All findings highlight the crucial importance of specific anion effects in combination with molecular details of solvation, and advocate the use of adiponitrile as a beneficial solvent in modern lithium ion battery technology with high voltage electrodes.

中文翻译：

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高压锂离子电池的电解质溶剂：己二腈中离子的相关性和特定的阴离子作用†

我们结合原子分子动力学（MD）模拟，量子化学计算和实验结果，研究了非质子有机溶剂己二腈中两种锂导电盐的动力学和结构性质。我们的模拟结果表明，两种锂盐（即四氟硼酸锂（LiBF ₄）和双（三氟甲磺酰基）酰亚胺锂（LiTFSI））在不同浓度下均存在显着差异，这主要归因于各个阴离子的溶剂化行为。LiBF ₄离子络合物形成的趋势增加与LiTFSI相比，有关测量和计算的有效离子电导率的较低值反映了这一点。所有发现都凸显了特定阴离子作用与溶剂化分子细节相结合的至关重要性，并提倡将己二腈用作具有高压电极的现代锂离子电池技术中的有益溶剂。