Theoretical Study of Clathrate Hydrates with Multiple Occupation

Inerbaev, Talgat M.; Belosludov, V. R.; Belosludov, Rodion V.; Sluiter, Marcel H. F.; Kudoh, J.

doi:10.1023/b:jiph.0000016590.88107.ec

Cited by 16 publications

(14 citation statements)

References 17 publications

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“…Grand Canonical Monte Carlo simulations were performed for sII and sH hydrates of argon that were identified to exhibit multiple occupancies of the large cages of the hydrate crystal [18][19][20][21][22][23]. All runs were carried out with a lattice parameter of 17.1423 Å [41].…”

Section: Hydrate Structurementioning

confidence: 99%

“…A detailed discussion of this issue is beyond the scope of this study. Inerbaev et al [20] used first-principle and lattice dynamics calculations to study the electronic, structural, dynamic and thermodynamic properties of Ar hydrate (structures II, H, and tetragonal) considering the effect of multiple-guest molecules in the cages. Manakov et al [21] studied neutron diffraction patterns of argon hydrates at pressures up to 1000 MPa and reported the filling of the large cavities of sH structure by five argon atoms.…”

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confidence: 99%

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Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Papadimitriou

Tsimpanogiannis

Papaioannou

et al. 2008

Molecular Simulation

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Section: Hydrate Structurementioning

confidence: 99%

mentioning

confidence: 99%

Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Papadimitriou

Tsimpanogiannis

Papaioannou

et al. 2008

Molecular Simulation

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“…The extreme pressure needed to form pure hydrogen hydrate has been a limiting factor and has led to the study of mixed stabiliser-H 2 hydrates [8][9][10], in the hope is that a stabilising compound will allow hydrate formation at lower pressures. Hydrates stabilised by THF, for instance, have attracted interest in this respect as they have been reported to be stable at close to room temperature, and at much lower pressures than pure hydrogen-hydrate [4,5,8,11].…”

Section: Introductionmentioning

confidence: 99%

Mechanisms for thermal conduction in hydrogen hydrate

English

Gorman

MacElroy

2012

The Journal of Chemical Physics

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Extensive equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal conduction mechanisms via the Green-Kubo approach for (type II) hydrogen hydrate, at 0.05 kbar and between 30 and 250 K, for both lightly-filled H 2 hydrates (1s4l) and for more densely-filled H 2 systems (2s4l), in which four H 2 molecules are present in the large cavities, with respective single-and doubleoccupation of the small cages. The TIP4P water model was used in conjunction with a fully atomistic hydrogen potential along with long-range Ewald electrostatics. It was found that substantially less damping in guest-host energy transfer is present in hydrogen hydrate as is observed in common type I clathrates (e.g., methane hydrate), but more akin in to previous results for type II and H methane hydrate polymorphs.This gives rise to larger thermal conductivities relative to common type I hydrates, and also larger than type II and H methane hydrate polymorphs, and a more crystallike temperature dependence of the thermal conductivity. a) Corresponding author.

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“…Structure-II hydrate is composed of the two types of hydrogen-bonded water cages. We have called S-cage (pentagonal dodecahedron, 5 12 ) and Lcage (hexakaidecahedron, 5 12 6 4 ), and its crystal type is cubic (Fd3m).…”

Section: Introductionmentioning

confidence: 99%

“…They have claimed that this Raman spectrum corresponds to the multioccupancy of Ar atoms in the L-cage of structure-II. The double occupancy of Ar hydrate system has been predicted by many simulation approaches [11][12][13]. Based on the neutron diffraction experiments at 293 K, Manakov, Voronin, Kurnosov, Teplykh, Komarov, and Dyadin [14] have reported the multioccupancy of the structure-II Ar hydrate in the pressure range from (340 to 430) MPa.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic and Raman Spectroscopic Studies of Ar Hydrate System

Sugahara¹,

Kaneko²,

Sasatani³

et al. 2008

TOTHERJ

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Abstract:The three-phase coexisting curve of Ar hydrate + water + gas has been investigated in a pressure range up to 485 MPa and a temperature range of (279.57 to 305.32) K. The Raman spectrum of intermolecular O-O stretching vibration mode has been measured for Ar hydrate crystal along the stability boundary curve. Both the discontinuity of slope of the three-phase coexisting curve and the pressure dependence of the Raman shift reveal that two structural phase transition points exist at (281±1) MPa and (302.7±0.1) K, (456±1) MPa and (304.6±0.1) K in a pressure range up to 485 MPa for the Ar hydrate system.

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Theoretical Study of Clathrate Hydrates with Multiple Occupation

Cited by 16 publications

References 17 publications

Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Monte Carlo study of sII and sH argon hydrates with multiple occupancy of cages

Mechanisms for thermal conduction in hydrogen hydrate

Thermodynamic and Raman Spectroscopic Studies of Ar Hydrate System

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