Simulation of structure and thermodynamic properties of the double of ozone and carbon dioxide hydrates using molecular and lattice dynamics methods

Ozone is a very effective medical, industrial and agricultural disinfector, bleacher and deodorizer. Ozone acts very quickly, but its decay rate is also high. Gas hydrate formation is a promising method for storing ozone and ozone-containing gas mixtures. We use molecular dynamics (conjugate gradient) and lattice dynamics method to calculate the free energy double O₃+CO₂ hydrate of cubic structure I at 270 K and 275 K temperatures and various gas phase compositions. It allowed determining the chemical potential of water molecules depending on pressure at given temperatures and compositions. Comparison with Ih ice and liquid water allowed us to determine regions of O₃+CO₂ double hydrate stability. The presented results may be useful in studies of thermodynamic stability areas of hydrates obtained from pure ozone (e.g. liquid ozone), its mixtures and in the development of corresponding storage technologies.