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Reorientational dynamics of water in aquoeus ionic solutions at supercritical conditions: a compter simulations study

Autor
Guardia, E.; Laria, D.; Marti, J.
Tipus d'activitat
Article en revista
Revista
Journal of molecular liquids
Data de publicació
2006-04
Volum
125
Número
2-3
Pàgina inicial
107
Pàgina final
114
DOI
https://doi.org/10.1016/j.molliq.2005.11.028 Obrir en finestra nova
URL
https://www.sciencedirect.com/science/article/pii/S0167732205001558 Obrir en finestra nova
Resum
We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from ¿ = 0.7 g cm- 3 down to ¿ = 0.05 g cm- 3. We adopted the SPC/E water model. The ionic species included Na+ and Cl- ions. Our attention has been focused on the reorientational dynamics of the solvation shell molecules. Reorientational corre...
Paraules clau
Molecular dynamics simulations, Reorientational dynamics, Supercritical solutions, Water
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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