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

Kumar, Parveen and Bharadwaj, Mridula Dixit and Yashonath, S (2016) Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions. In: RSC ADVANCES, 6 (115). pp. 114666-114675.

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Official URL: http://dx.doi.org/10.1039/c6ra26819f

Abstract

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. In addition, we have examined the effect of counter ions on the solvation structure of ions. We have also calculated the mean residence time (MRT) of solvent molecules in the first solvation shell (FSS) using a stable states picture (SSP) approach. The results from this work can provide a microscopic picture of the underlying mechanisms which play an important role in determining macroscopic properties in electrolyte solutions.

Item Type: Journal Article
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Additional Information: Copy right for this article belongs to the ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 18 Feb 2017 05:02
Last Modified: 18 Feb 2017 05:02
URI: http://eprints.iisc.ernet.in/id/eprint/56277

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