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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|
|Issue Date: ||May-2001|
|Publisher: ||Taylor & Francis|
|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.|
|Appears in Collections:||Science Engineering & Technology Collection|
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