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

TL;DR

This study uses computer simulations to analyze the structural properties of argon in aqueous solutions under supercritical conditions, comparing polarizable and non-polarizable models to experimental data.

Contribution

It demonstrates that incorporating polarizable effects in models improves the accuracy of water-argon structural predictions at supercritical conditions.

Findings

Polarizable model aligns better with experimental data.

Polarizable effects reduce water-argon repulsion.

Good agreement with neutron scattering results.

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.