Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions

We have performed molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shells of alkali ions and halide ions in aqueous solution. Several structural and dynamical properties such as radial distribution functions (RDFs), diffusivity, velocity autocorrelation function (VACF), etc. are computed to obtain a microscopic picture of solvation.

DOI: https://doi.org/10.1039/C6RA26819F

(*Parveen Kumar and S. Yashonath are the other authors of this article.)