The role of guest–guest
and guest–host interactions
has been studied in the case of butane-based hydrates. It has been
shown that these interactions are different for n-butane and iso-butane isomers. First-principles
calculations reveal the weaker interaction of the linear trans-n-butane molecules with the water framework and
the contribution of guest–guest repulsive interactions. The
strongest interaction is found for the iso-butane
hydrate and depends on both host–guest and guest–guest
interactions. Calculations of the thermodynamic properties are in
agreement with available experimental data. It is shown that the pure trans-n-butane hydrate is thermodynamically
unstable. Moreover, the thermodynamic stability can be controlled
by adding methane, which can occupy small cavities. The experimental
observation of binary n-butane + methane hydrate
is confirmed by stabilization of the gauche isomer in large cavities.
This indicates the importance of accurate evaluation of weak intermolecular
interactions for prediction of the phase diagram and the amount of
guest storage.
Ozone storage capacity in clathrate hydrates formed from gas mixtures of O3 + O2 + N2 + CO2 was studied. It was found that in such system the amount of ozone included in the hydrate phase can be at least several times higher than for the experimentally described O3 + O2 + CO2 gas hydrates. The most promising thermobaric conditions and gas phase compositions for the formation of ozone containing hydrates from gas mixtures which include nitrogen are suggested on the basis of the obtained results.
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