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Computer simulation of structural properties of dilute aqueous solutions of argon at supercritical conditions

V. De Grandis·P. Gallo·M. Rovere
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Abstract

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.

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V. De Grandis, P. Gallo, M. Rovere. 2002-12-06. Computer simulation of structural properties of dilute aqueous solutions of argon at supercritical conditions. https://doi.org/10.1063/1.1541618

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