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Abstract
Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological applications. The activity coefficient γ± is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Hu ̈ckel (DH) and Born (B) equations. However, the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solution εr (c, T ) and size of the solvated ions ri, whose experimental data is often not available. In this work, we use a combination of molecular dynamics and density functional theory to predict εr (c, T ) and ri, which enables us to apply the DH and B equations to any technologically relevant electrolyte at any concentration and temperature of interest.
Supplementary materials
Title
Supplementary Information
Description
The Supporting Information contains:
1. Obtaining the Born Radius.
2. Molecular Dynamics Simulations.
3. Obtaining the Static Permittivity.
4. Conversion from Molality to Molarity.
5. Obtaining $R^\mathrm{B}$ via Density Functional Theory.
6. Accuracy of the Calculated Static Permittivities.
7. On the Effect of Using $\rho_\mathrm{solvent}$ when Converting from $m$ to $M$.
8. Supporting Figures
9. Supporting Tables
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