Molecular dynamics simulation of water and aqueous solutions

Mixtures of water and nonpolar solutes like methane, carbon dioxide, or noble gases have recently found important applications in modern energy industry, especially in unconventional natural gas production. The aim of the project is to simulate physical and thermodynamic properties of aqueous solutions from ambient to supercritical conditions. A variety of polarizable and nonpolarizable water models have been used to identify the one, most suitable for the given task. Obtained results helped to establish temperature-pressure dependence of important thermodynamic properties of water and aqueous solutions.