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On the solvation shell of Na+ and Cl- ions in acetonitrile: a computer simulation study

Author
Guardia, E.; Pinzón, R.
Type of activity
Journal article
Journal
Journal of molecular liquids
Date of publication
2000-04
Volume
85
Number
1-2
First page
33
Last page
44
DOI
https://doi.org/10.1016/S0167-7322(99)00162-2 Open in new window
Repository
http://hdl.handle.net/2117/25187 Open in new window
URL
http://www.sciencedirect.com/science/article/pii/S0167732299001622 Open in new window
Abstract
A series of molecular dynamics simulations have been performed to study the solvation shell of Na+ and Cl- ions in acetonitrile. Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self-diffusion coefficients and spectral densities have been analysed. The present results are compared with those obtained in earlier studies of single ions in water and methanol.
Citation
Guardia, E.; Pinzón, R. On the solvation shell of Na+ and Cl- ions in acetonitrile: a computer simulation study. "Journal of molecular liquids", Abril 2000, vol. 85, núm. 1-2, p. 33-44.
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants