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Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules

Autor
Guardia, E.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry
Data de publicació
1990-07
Volum
94
Número
15
Pàgina inicial
6049
Pàgina final
6055
DOI
https://doi.org/10.1021/j100378a077 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/25529 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/j100378a077 Obrir en finestra nova
Resum
We performed molecular dynamics simulations of single Na’ and F ions in aqueous solutions. Two single point charge water models with and without internal degrees of freedom were considered. Structural (radial distribution functions, orientation angles), dynamical (translational, vibrational, and reorientational motions), and other microscopic properties (hydration numbers, residence times) of ions and water molecules of their hydration shell were calculated. Our results are compared both with ...
Citació
Guardia, E. Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules. "Journal of physical chemistry", Juliol 1990, vol. 94, núm. 15, p. 6049-6055.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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