Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model and the nonpolarizable simple point charge extended model. At T=673 K we compare the water-solute pair correlation functions of the argon-water mixture with recent experimental results obtained from neutron scattering experiments. The comparison shows that the introduction of the polarizable effects decreases the solute-water repulsion and improves the agreement with the experiment at supercritical conditions. In particular we find that the water-solute structure predicted by the polarizable model is in good agreement with the experiment. (C) 2003 American Institute of Physics.
De Grandis, V., Gallo, P., Rovere, M. (2003). Computer simulation of structural properties of dilute aqueous solutions of argon at supercritical conditions. THE JOURNAL OF CHEMICAL PHYSICS, 118(8), 3646-3650 [10.1063/1.1541618].
Computer simulation of structural properties of dilute aqueous solutions of argon at supercritical conditions
GALLO, PAOLA;Rovere M.
2003-01-01
Abstract
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model and the nonpolarizable simple point charge extended model. At T=673 K we compare the water-solute pair correlation functions of the argon-water mixture with recent experimental results obtained from neutron scattering experiments. The comparison shows that the introduction of the polarizable effects decreases the solute-water repulsion and improves the agreement with the experiment at supercritical conditions. In particular we find that the water-solute structure predicted by the polarizable model is in good agreement with the experiment. (C) 2003 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
