Diffusion Coefficients in Electrolyte Mixtures─Influence of the Solute Characteristics

Hewa Kankanamge CJK, Klein T, Fröba AP (2025)

Publication Language: English

Publication Type: Journal article, Original article

Publication year: 2025

Journal

Journal of Chemical and Engineering Data American Chemical Society

Book Volume: 70

Pages Range: 1300–1311

Journal Issue: 3

DOI: 10.1021/acs.jced.4c00671

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.

Authors with CRIS profile

Chathura Jayan Kankanamge Hewa Kankanamge Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)

Additional Organisation(s)

Erlangen Graduate School in Advanced Optical Technologies (SAOT)

Related research project(s)

Characterization of molecular diffusion in electrolyte systems July 1, 2021 - June 30, 2024

How to cite

APA:

Hewa Kankanamge, C.J.K., Klein, T., & Fröba, A.P. (2025). Diffusion Coefficients in Electrolyte Mixtures─Influence of the Solute Characteristics. Journal of Chemical and Engineering Data, 70(3), 1300–1311. https://doi.org/10.1021/acs.jced.4c00671

MLA:

Hewa Kankanamge, Chathura Jayan Kankanamge, Tobias Klein, and Andreas Paul Fröba. "Diffusion Coefficients in Electrolyte Mixtures─Influence of the Solute Characteristics." Journal of Chemical and Engineering Data 70.3 (2025): 1300–1311.

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