✦ LIBER ✦

Molecular dynamics simulation of the structure of ion solvation shells in N,N-dimethylformamide

✍ Scribed by L.P. Safonova; Yu.P. Puhovski

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 492 KB
Volume: 131-132
Category: Article
ISSN: 0167-7322
DOI: 10.1016/j.molliq.2006.08.047

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✦ Synopsis

Molecular dynamics simulations with new reliable quantum-chemically derived potential have been performed for Na + , K + , Cl -and Br -ions in liquid N,N-dimethylformamide (DMFA) at 233, 298, and 318 K. Structural properties of ion solvation shells were investigated through the radial distribution functions and coordination numbers of the ions.

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