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Please use this identifier to cite or link to this item: http://hdl.handle.net/10373/120

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Title: Microscopic structure of liquid dimethyl sulphoxide and its electrolyte solutions: molecular dynamics simulations
Authors: Adya, Ashok K.
Kalugin, Oleg N.
Volobuev, Maxim N.
Kolesnik, Yaroslav V.
Affiliation: University of Abertay Dundee. School of Contemporary Sciences
Keywords: Atomic and nuclear physics
Chemical physics
Group theory
Quantum mechanics
Issue Date: May-2001
Publisher: Taylor & Francis
Type: Article
Refereed: peer-reviewed
Rights: Published version (c)Taylor & Francis available at http://www.informaworld.com
Citation: Adya, A.K. et al. 2001. Microscopic structure of liquid dimethyl sulphoxide and its electrolyte solutions: molecular dynamics simulations. Molecular Physics. 99(10): pp.835-854
Abstract: Molecular dynamics (MD) simulations of pure dimethyl sulphoxide (DMSO) and solutions of Na+, Ca2+, Cl-, NaCl and CaCl2 in DMSO have been performed at 298.15 K and 398.15 K in NVT ensembles by using a four-interaction-site model of DMSO and reaction field method for Coulombic interactions. The structure of solvent, ion-solvation shells and ion-pairs have been analysed by employing a concept of coordination centres and characteristic vectors of the solvent molecule. Results are given for atom-atom (corresponding to DMSO), ion-atom and ion-ion radial distribution functions (RDFs), orientation of the DMSO molecules and their geometrical arrangements in the first solvation shells of the ions (Na+, Ca2+, Cl-). A preferential formation of cyclic dimers with antiparallel alignment between dipole moments of nearest-neighbour molecules in the pure solvent is found. Geometrical models of the first coordination shells of the ions in 'infinitely dilute solutions' are proposed. Ion-ion RDFs in NaCl-DMSO and CaCl\2-DMSO solutions reveal the presence of both solvent separated (SSIP) and contact (CIP) ion pairs. The structures of the solvation shells of such ion pairs are also discussed.
URI: http://hdl.handle.net/10373/120
Appears in Collections:Science Engineering & Technology Collection

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