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Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide
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2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 401, no 03-jan, 217-222 p.Article in journal (Refereed) Published
Abstract [en]

We report results of a molecular dynamics simulation on a system consisting of 343 DMSO molecules, one Li+ cation and one I- anion in the NVE ensemble at 310 K, employing our recently developed all-atom potential functions for the intermolecular interactions derived from quantum chemical calculations. The structure of the solvation shell around the cation and the anion are investigated in terms of radial and angular distribution functions. The first solvation shell around lithium ion consists of 4 DMSO molecules; 8 DMSO molecules coordinate to iodide ion. DMSO coordinates to both ions in a well-defined way. The results are in good agreement with other molecular dynamics simulations of alkali halides in DMSO.

Place, publisher, year, edition, pages
2005. Vol. 401, no 03-jan, 217-222 p.
Keyword [en]
dimethyl sulfoxide mixtures, chloride ion-pair, dielectric-properties, alkali-halides, na+-na+, water, dmso, diffraction, potentials, density
URN: urn:nbn:se:kth:diva-14447DOI: 10.1016/j.cplett.2004.11.005ISI: 000226156700040OAI: diva2:332488
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hermansson, Kersti
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Theoretical Chemistry
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