Modeling the effects of salt concentration on aqueous and organic electrolytes
Stephanie C. C. van der Lubbe, Pieremanuele Canepa
Abstract
Abstract Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications. The mean activity coefficient γ ± is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Hückel (DH) and Born (B) equations. However, the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solution ε r ( c , T ) and the size of the solvated ions r i , whose experimental data is often not available. Here, we use a combination of molecular dynamics and density functional theory to predict ε r ( c , T ) and r i , 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.