Local order in aqueous solutions of rare gases and the role of the solute concentration: a computer simulation study with a polarizable potential

TL;DR

This study uses computer simulations with a polarizable potential to explore how solute concentration and size affect the local order in aqueous rare gas solutions across different water conditions, highlighting the transition from demixing to complete solubility.

Contribution

It introduces a polarizable potential for simulating aqueous rare gas solutions, enabling analysis from ambient to supercritical water conditions and examining the impact of solute size and concentration.

Findings

Behavior shifts from demixing at ambient to full solubility in supercritical water.

Hydrogen bond network influences solubility and local order.

Increased solute size and concentration affect solution structure.

Abstract

Aqueous solutions of rare gases are studied by computer simulation employing a polarizable potential for both water and solutes. The use of a polarizable potential allows to study the systems from ambient to supercritical conditions for water. In particular the effects of increasing the concentration and the size of the apolar solutes are considered in an extended range of temperatures. By comparing the results at increasing temperature it appears clearly the change of behaviour from the tendency to demix at ambient conditions to a regime of complete solubility in the supercritical region. In this respect the role of the hydrogen bond network of water is evidenced.