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

Autor
Guardia, E.; Pinzón, R.
Tipus d'activitat
Article en revista
Revista
Journal of molecular liquids
Data de publicació
2000-04
Volum
85
Número
1-2
Pàgina inicial
33
Pàgina final
44
DOI
https://doi.org/10.1016/S0167-7322(99)00162-2 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/25187 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0167732299001622 Obrir en finestra nova
Resum
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.
Citació
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.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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