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Correction to “Hopping in High Concentration Electrolytes - Long Time Bulk and Single-Particle Signatures, Free Energy Barriers, and Structural Insights”
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-11-23 , DOI: 10.1021/acs.jpclett.0c03360
Srimayee Mukherji , Nikhil V. S. Avula , Rahul Kumar , Sundaram Balasubramanian

Unfortunate oversights on our part affected the values of electrical conductivity obtained from simulations as reported in the Letter.(1) These are (i) n in (eq S1)(1) should be taken as the number of ion pairs of the salt (LiBF4) in the solution and not as the total number of ions (ii) the value of the elementary charge e used in eq S1(1) and in eq S2(1) was incorrect (1.69 × 10–19 C) which has been corrected now to 1.60 × 10–19 C. Overall, the corrections improve the agreement of ionic conductivity obtained from simulations with the experimental data of ref (2) (Figure 1a). Supporting Information Table S7,(1) Figure S3,(1) and the discussion corresponding to the ionic conductivity calculations(1) were also therefore corrected. The activation energy obtained from the simulations is corrected to 3.21 kcal/mol (value reported earlier(1) being 3.22 kcal/mol). The errors do not affect the central conclusions made in the Letter in any manner. However, we sincerely regret the error. Figure 1. (a) Ionic conductivity obtained from our simulations and those reported in experiments of ref (2) at 303 K and 1 bar. c is the concentration of LiBF4 in liquid sulfolane. Black, experiments; red, simulations. The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03360.
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中文翻译:

对“高浓度电解液中的跳跃-长时间散装和单颗粒特征,自由能壁垒和结构见解”的更正

我方不幸疏忽影响从所报告的信模拟得到导电性的值。(1)这些是(i)ñ在(当量S1)(1)应该被视为盐的离子对的数量( LiBF 4)而不是溶液中的离子总数(ii)在等式S1(1)和等式S2(1)中使用的基本电荷e的值不正确(1.69×10 –19 C)现已更正为1.60×10 –19C.总体而言,这些校正改进了从模拟获得的离子电导率与参考(2)的实验数据的一致性(图1a)。支持信息表S7,(1)图S3,(1)和对应于离子电导率计算(1)的讨论也已得到纠正。从模拟中获得的活化能被校正为3.21 kcal / mol(先前报道的值(1)为3.22 kcal / mol)。这些错误不会以任何方式影响信函中的主要结论。但是,我们对此错误表示由衷的歉意。图1.(a)从我们的模拟获得的离子电导率,以及在303 K和1 bar下参考文献(2)的实验中报告的离子导率。c是LiBF 4的浓度在液体环丁砜中。黑色,实验;红色,模拟。可从https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03360免费获得支持信息。
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更新日期:2020-12-17
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