On the occasion of the 90th birthday of Norman March, we present here a short review of results on the structural properties of ionic aqueous solutions that we obtained in recent years by computer simulation. In particular we compare structural properties of alkali halides NaCl(aq), KCl(aq), KI(aq) to account for the role of cations and anions of different size. The modifications of the hydration shells and the changes in thewater structure induced by the presence of the ions are investigated. It is found that the oxygen-oxygen structure can be strongly distorted at high ionic concentration. The hydrogen bonding however is preserved at all concentrations and temperatures. The relation between the perturbation induced by the ions and the different high density and low density liquid local order of water is also discussed.
Gallo, P., MARTIN CONDE, M., Corradini, D., Pugliese, P., Rovere, M. (2018). Structural properties of ionic aqueous solutions. In G.G.N. Angilella (a cura di), Many-body Approaches at Different Scales: A Tribute to Norman H. March on the Occasion of his 90th Birthday (pp. 153-162). Springer International Publishing [10.1007/978-3-319-72374-7_13].
Structural properties of ionic aqueous solutions
Gallo, P.;MARTIN CONDE, MARIA;Corradini, D.;PUGLIESE, PIETRO;Rovere, M.
2018-01-01
Abstract
On the occasion of the 90th birthday of Norman March, we present here a short review of results on the structural properties of ionic aqueous solutions that we obtained in recent years by computer simulation. In particular we compare structural properties of alkali halides NaCl(aq), KCl(aq), KI(aq) to account for the role of cations and anions of different size. The modifications of the hydration shells and the changes in thewater structure induced by the presence of the ions are investigated. It is found that the oxygen-oxygen structure can be strongly distorted at high ionic concentration. The hydrogen bonding however is preserved at all concentrations and temperatures. The relation between the perturbation induced by the ions and the different high density and low density liquid local order of water is also discussed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
