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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4389

Title: Molecular dynamics simulations of sodium chloride solutions in water-dimethyl sulphoxide mixtures: Potentials of mean force and solvation structures
Authors: DAS, AK
TEMBE, BL
Keywords: dipolar aprotic media
alpha-cyano esters
beta-keto-esters
ion-pair
synthetic applications
aqueous-solutions
malonate esters
liquid water
cl ions
methanol
Issue Date: 1999
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 111(16), 7526-7536
Abstract: Five solutions of sodium chloride in mixtures of water and dimethyl sulphoxide (DMSO) have been simulated using the conventional molecular dynamics technique. The potentials of mean force (PMFs) of the sodium chloride ion pair in the presence of the five water-DMSO mixtures with DMSO mole fractions (x(DMSO)) of 0.10, 0.21, 0.35, 0.48 and 0.91 have been computed. The derived PMFs have been confirmed by the long time dynamical ion-pair trajectories. The solvation structures of the ions in the presence of these mixtures have been analyzed using the ion-solvent radial distribution functions and the corresponding integration numbers. It has been found that the Na+ ion is always preferentially solvated by the water molecules in all the water-DMSO solvent mixtures. The Cl- ion is slightly preferred by the DMSO molecules in these mixed solvents. (C) 1999
URI: http://dx.doi.org/10.1063/1.480079
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4389
http://hdl.handle.net/10054/4389
ISSN: 0021-9606
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