**Modeling the effects of salt concentration on aqueous and organic
electrolytes**

SCC van der Lubbe and P Canepa, NPJ COMPUTATIONAL MATERIALS, 9, 175 (2023).

DOI: 10.1038/s41524-023-01126-0

Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications. The mean activity coefficient & gamma;& PLUSMN; is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Huckel (DH) and Born (B) equations. However, the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solution & epsilon;r(c, T) and the size of the solvated ions ri, whose experimental data is often not available. Here, we use a combination of molecular dynamics and density functional theory to predict & epsilon;r(c, T) and ri, which enables us to apply the DH and B equations to any technologically relevant aqueous and nonaqueous electrolyte at any concentration and temperature of interest.

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