Open AccessSimulation of structure and thermodynamic properties of the double of ozone and carbon dioxide hydrates using molecular and lattice dynamics methods
Author(s) -
Yu. Yu. Bozhko,
Kirill V. Gets,
О. С. Субботин,
В. Р. Белослудов
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1359/1/012055
Subject(s) - ozone , hydrate , clathrate hydrate , molecular dynamics , chemistry , thermodynamics , carbon dioxide , molecule , lattice (music) , chemical stability , chemical physics , computational chemistry , organic chemistry , physics , acoustics
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 O 3 +CO 2 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 O 3 +CO 2 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.