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Accueil du site > Productions scientifiques > Séminaires à PHENIX > 2012 > Séminaire 11.09.2012 à 11h00

Séminaire 11.09.2012 à 11h00

par Mathieu Salanne - 3 septembre 2012

Dario Corradini, de Boston University, présentera un séminaire le 11 septembre 2012 à 11h00 dans la bibliothèque du laboratoire PECSA (7e étage, bâtiment F, porte 754) intitulé :

Thermodynamics, structure and dynamics of supercooled aqueous solutions

Résumé

Water possesses many thermodynamic, structural and dynamic anomalies that are particularly pronounced in its supercooled region. It has been hypothesized that a liquid-liquid transition between a low density liquid (LDL) and a high density liquid (HDL), terminating at a liquid-liquid critical point (LLCP) takes place in supercooled water. Here we explore by computer simulations the properties of aqueous solutions in order to understand the effect of solutes on the anomalies of supercooled water and the interplay with the LLCP. First we study a primitive model of solutions of apolar solutes, composed by hard spheres solvated in the Jagla model. Both for the bulk and for the solutions, we find a strong coupling between the thermodynamics and the dynamics of the system, in proximity to the liquid-liquid transition. Then we investigate the properties of the solution of NaCl in TIP4P water. We study the thermodynamics and determine the liquid-liquid phase diagram at several concentrations. We relate the change in structural and dynamic features to the shift of the LLCP to higher temperatures and lower pressures observed upon increasing the salt content.