Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide

Usa Onthong, Tünde Megyes, Imre Bakó, Tamás Radnai, Kersti Hermansson, Michael Probst

Research output: Contribution to journalArticle

16 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)217-222
Number of pages6
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - Jan 1 2005

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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