Salt Effect on Donnan Equilibrium in Montmorillonite Demonstrated with Molecular Dynamics Simulations.

ABSTRACT: Donnan equilibrium governs the distribution of ions in many systems such as ion exchange membranes and biological cells in contact with an external electrolyte. Herein, Donnan equilibrium between bulk salt solution and bihydrated montmorillonite was investigated because such a system is of great importance for many nuclear waste disposal concepts. Specifically, we used molecular dynamics simulations to determine the partition coefficient of chloride, which was achieved by calculating the free-energy difference of chloride in the interlayer and the bulk using enhanced sampling methodology. Montmorillonite in equilibrium with either NaCl or CaCl₂ was examined to elucidate the general difference between 1:1 and 2:1 salts. The concentration dependence of the partition coefficient fo

SUBMITTER: Hsiao YW 

PROVIDER: S-EPMC9639135 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature