Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 5, Pages 2587-2593Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp411241s
Keywords
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Funding
- Integrated Materials Research Center for a Low-Carbon Society (LC-IMR)
- Russian Megagrant Project [14.B25.31.0030]
- Presidium of the Russian Academy of Science [4, 8]
- Grants-in-Aid for Scientific Research [23241027, 24656575] Funding Source: KAKEN
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The recently developed approach describing host lattice relaxation, guest guest interactions and the quantum nature of guest behavior (Belosudov, R. V.; Subbotin, O. S.; Mizuseki, H.; Kawazoe, Y.; Belosludov, V. R. J. Chem Phys. 2009, 131, 244510) has been used to derive the thermodynamic properties of helium hydrates based on ices I-h and II. The p T phase diagrams of the helium hydrates in different ices are presented for a wide range of pressures and temperatures, and the structural transitions between pure ice I-h and ice II as well as between ice I-h-based helium hydrate and ice II-based helium hydrate have been found to be in agreement with the available experimental data. The ice II-based helium hydrate ice I-h-based helium hydrate equilibrium shifts toward the higher pressures in comparison with the line of ice II-ice I-h equilibrium. The degrees of interstitial space filling by helium in ice I-h-based and ice II-based hydrates decrease with increasing temperature and lowering of pressure. It is demonstrated that the helium filling in ice I-h proceeds more slowly than in ice II. However, the mole fraction of helium in the hydrate based on ice I-h is significantly higher than that in the ice II-based hydrate. We predict that during the phase transition from the ice I-h-based hydrate to the ice II-based one a discharge of gaseous helium should be observed. This may serve as an indicator of the phase transition in experiment.
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