Influence of the Molecular Characteristics of the Solvent and the Solute Cation on Diffusive Mass Transport in Binary Electrolyte Mixtures by Dynamic Light Scattering and Molecular Dynamics Simulations

Hewa Kankanamge CJK, Zhan T, Zhang Z, Klein T, Fröba AP (2024)

Publication Language: English

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 2024

Journal

Journal of The Electrochemical Society Electrochemical Society

Publisher: Institute of Physics

Book Volume: 171

Article Number: 110533

Journal Issue: 11

DOI: 10.1149/1945-7111/ad92df

Abstract

Fick diffusion coefficients D11 of binary electrolyte systems consisting of the solutes lithium or 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Li][NTf2] or [EMIm][NTf2]) dissolved in molecular and ionic liquid-based solvents are presented. D11 was determined by dynamic light scattering (DLS) experiments and molecular dynamics (MD) simulations at temperatures up to 398 K and at a solute mole fraction of 0.05. The results contribute to an extension of the database for D11 and allow investigation of the influence of the molecular characteristics on D11. Through variation of the molecular solvents, the dissociation of solutes in the mixture into ions was identified as a main influencing factor on the diffusive mass transport. Here, the dielectric constant εr of the solvent was shown to be a good predictor for the ability of a solvent to dissociate the solute, which is quantified by calculating the solvation or coordination number. It could be shown that solvents with a large εr fully dissociate solutes by forming a solvent shell around the cations, which leads to large D11. In solvents with a small εr, the weaker interactions between solvent molecules and solute ions lead to a formation of ion pairs and clusters as well as to small D11.

Authors with CRIS profile

Chathura Jayan Kankanamge Hewa Kankanamge Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Taotao Zhan Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Zhongwen Zhang 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., Zhan, T., Zhang, Z., Klein, T., & Fröba, A.P. (2024). Influence of the Molecular Characteristics of the Solvent and the Solute Cation on Diffusive Mass Transport in Binary Electrolyte Mixtures by Dynamic Light Scattering and Molecular Dynamics Simulations. Journal of The Electrochemical Society, 171(11). https://doi.org/10.1149/1945-7111/ad92df

MLA:

Hewa Kankanamge, Chathura Jayan Kankanamge, et al. "Influence of the Molecular Characteristics of the Solvent and the Solute Cation on Diffusive Mass Transport in Binary Electrolyte Mixtures by Dynamic Light Scattering and Molecular Dynamics Simulations." Journal of The Electrochemical Society 171.11 (2024).

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