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Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions

Autor
Guardia, E.; Marti, J.; Laria, D.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2006-03
Volum
110
Número
12
Pàgina inicial
6332
Pàgina final
6338
DOI
https://doi.org/10.1021/jp056981p Obrir en finestra nova
URL
https://pubs.acs.org/doi/abs/10.1021/jp056981p Obrir en finestra nova
Resum
Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions has been investigated by molecular dynamics techniques. Alkali metal and halides with different sizes have been considered. Modifications in the water HB architecture are more noticeable in the first ionic solvation shells and do not persist beyond the second shells. The coordination pattern is established between partners located in the first and second solvation shells. High-temperature res...
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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