Graphical abstract

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

S. van der Lubbe and P. Canepa; npj Comput. Mater. 9, 175 (2023).

BibTeX 
@article{Vanderlubbe2023modeling,
  author  = {van der Lubbe, S. and Canepa, P.},
  title   = {{Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes}},
  journal = {npj Computational Materials},
  volume  = {9},
  pages   = {175},
  year    = {2023},
  doi     = {10.1038/s41524-023-01126-0}
}
PDF
2023-09-26-vanderlubbe-npj-comput-mater-2023.pdf
DOI
10.1038/s41524-023-01126-0

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(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 ε(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.