Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2002-12-06
J. Chem. Phys. 118, 3646 (2003)
Physics
Condensed Matter
Statistical Mechanics
6 pages containing 8 figures, RevTeX. Accepted for publication on J. Chem. Phys
Scientific paper
10.1063/1.1541618
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) 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.
Gallo Paola
Grandis V. de
Rovere Marco
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