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

Paola Cristofori, Paola Gallo, Mauro Rovere

Published 2004-11-05Version 1

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.