We report a theoretical study to predict the phase-equilibrium properties of ozone-containing clathrate hydrates based on the statistical thermodynamics model developed by van der Waals and Platteeuw. The Patel-Teja-Valderrama equation of state is employed for an accurate estimation of the properties of gas phase ozone. We determined the three parameters of the Kihara intermolecular potential for ozone as a = 6.815 · 10-2 nm, σ = 2.9909 · 10-1 nm, and ε · kB-1 = 184.00 K. An infinite set of ε-σ parameters for ozone were determined, reproducing the experimental phase equilibrium pressure-temperature data of the (O3 + O2 + CO2) clathrate hydrate. A unique parameter pair was chosen based on the experimental ozone storage capacity data for the (O3 + O2 + CCl4) hydrate that we reported previously. The prediction with the developed model showed good agreement with the experimental phase equilibrium data within ±2% of the average deviation of the pressure. The Kihara parameters of ozone showed slightly better suitability for the structure-I hydrate than CO2, which was used as a help guest. Our model suggests the possibility of increasing the ozone storage capacity of clathrate hydrates (∼7% on a mass basis) from the previously reported experimental capacity (∼1%).
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