Diffusion Coefficients in Electrolyte Mixtures─Influence of the Solute Characteristics

IF 2 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
Chathura J. Kankanamge, Tobias Klein* and Andreas P. Fröba, 
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Abstract

Fick diffusion coefficients D11 of binary electrolyte mixtures consisting of seven different solutes dissolved in either acetonitrile (ACN) or diethyl carbonate (DEC) are presented. The solutes were selected with respect to a systematic variation of their characteristics such as size, mass, polarity, and charge delocalization. D11 was determined by dynamic light scattering (DLS) and molecular dynamics (MD) simulations at temperatures up to 398 K and at a solute amount fraction of 0.05. The results contribute to an extension of the existing database for D11 in binary electrolyte mixtures and allow its investigation as a function of the solute characteristics. With the help of MD simulations, the coordination or solvation number, which represents the solvation of solute ions by solvent molecules present in the first solvation shell, could be accessed and used to investigate the influence of the fluid structure on D11. Here, for ACN as a solvent, a larger D11 for the solute [Na][NTf2] in comparison to that for [Li][NTf2] could be attributed to a less defined and more fragile solvation shell surrounding the larger [Na]+ cation.

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来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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