Modeling the effects of salt concentration on aqueous and organic electrolytes

Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications.The mean activity coefficientγ±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 solutionεr(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 predictεr(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.