Modelling thermodynamic properties of mixed ozone and argon hydrates using quantum chemistry methods

Ozone is a gas in demand in industry and medicine. The issue of its storage is acute so far and is connected with the search for the most suitable second guest gas enhancing ozone storage. This paper is devoted to the study of the stability of the SI and SII cage structures in the presence of a mixture of ozone and argon using the density function method. Carried out modeling allowed finding stable molecular structures and determining the thermodynamic conditions of hydrate stability for the O₃ + Ar gas mixture. In addition the electron density distribution and stabilization energies were calculated that could be useful in experimental investigation.