Structure determination of clathrate hydrates formed from alcoholic guests with NH4F and H2O

Kim, Dong Hyun; Park, Ki Hun; Cha, Minjun; Yoon, Ji-Ho

doi:10.1007/s11814-021-1044-5

Cited by 3 publications

(2 citation statements)

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“…For the structure identi cations of as (2,5-dihydrofuran + H 2 O) and (2,3-dihydrofuran + H 2 O) hydrate, and of the binary (2,5-dihydrofuran + methane) and (2,3-dihydrofuran + methane) hydrates, high resolution powder X-ray diffraction (HRPD) patterns of our hydrate samples were acquired at 100 K using the 2D Supramolecular Crystallography beamline (with a synchrotron radiation of 0.90000 Å) at the Pohang Accelerator Laboratory (PAL) [29]. The detailed experimental procedures can be seen in our previous studies [30][31][32][33]. The obtained HRPD patterns were re ned using the FULLPROF program and the FOX program for the Rietveld analyses with Direct Space method [34][35][36][37].…”

Section: Methodsmentioning

confidence: 99%

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

Kim,

Park,

Cha

2024

Korean J. Chem. Eng.

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Herein, we examined the crystal structure of 2,5-dihydrofuran and 2,3-dihydrofuran clathrate hydrate systems in the presence of methane as help gas. The crystal structure of these systems demonstrates the structure II (sII) clathrate hydrate with the cubic Fd-3m space group. Throughout the inclusion of methane, we observed a decrease in lattice parameters for both 2,5-dihydrofuran and 2,3-dihydrofuran clathrate hydrates. In the (2,5-dihydrofuran + H 2 O) or (2,3-dihydrofuran + H 2 O) clathrate hydrates, the 2,5dihydrofuran or 2,3-dihydrofuran molecule is located at the center of the large cages of sII hydrate. However, in the (2,5-dihydrofuran + CH 4 ) or (2,3-dihydrofuran + CH 4 ) binary clathrate hydrates, the 2,5dihydrofuran or 2,3-dihydrofuran molecule is positioned off-center in the large cages of sII hydrate.Finally, we con rmed the possibility increase of host-guest interaction via possible host-guest hydrogen bonding due to the decrease of the shortest distance between host and guest molecules.

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Section: Methodsmentioning

confidence: 99%

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

Kim,

Park,

Cha

2024

Korean J. Chem. Eng.

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Section: Methodsmentioning

confidence: 99%

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

Kim,

Park,

Cha

2023

Preprint

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Herein, we examined the crystal structure of 2,5-dihydrofuran and 2,3-dihydrofuran clathrate hydrate systems in the presence of methane as help gas. The crystal structure of these systems demonstrates the structure II (sII) clathrate hydrate with the cubic Fd-3m space group. Throughout the inclusion of methane, we observed a decrease in lattice parameters for both 2,5-dihydrofuran and 2,3-dihydrofuran clathrate hydrates. In the (2,5-dihydrofuran + H2O) or (2,3-dihydrofuran + H2O) clathrate hydrates, the 2,5-dihydrofuran or 2,3-dihydrofuran molecule is located at the center of the large cages of sII hydrate. However, in the (2,5-dihydrofuran + CH4) or (2,3-dihydrofuran + CH4) binary clathrate hydrates, the 2,5-dihydrofuran or 2,3-dihydrofuran molecule is positioned off-center in the large cages of sII hydrate. Finally, we confirmed the possibility increase of host-guest interaction via possible host–guest hydrogen bonding due to the decrease of the shortest distance between host and guest molecules.

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The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates

Fidler,

Posch,

Klocker

et al. 2024

The Journal of Chemical Physics

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We have investigated pressure-induced amorphization (PIA) of an alcohol clathrate hydrate (CH) of cubic structure type I (sI) in the presence of NH4F utilizing dilatometry and x-ray powder diffraction. PIA occurs at 0.98 GPa at 77 K, which is at a much lower pressure than for other CHs of the same structure type. The amorphized CH also shows remarkable resistance against crystallization upon decompression. While amorphized sI CHs could not be recovered previously at all, this is possible in the present case. By contrast to other CHs, the recovery of the amorphized CHs to ambient pressure does not even require a high-pressure annealing step, where recovery without any loss of amorphicity is possible at 120 K and below. Furthermore, PIA is accessible upon compression at unusually high temperatures of up to 140 K, where it reaches the highest degree of amorphicity. Molecular dynamics simulations confirm that polar alcoholic guests, as opposed to non-polar guests, induce cage deformation at lower pressure. The substitution of NH4F into the host-lattice stabilizes the collapsed state more than the crystalline state, thereby enhancing the collapse kinetics and lowering the pressure of collapse.

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Structure determination of clathrate hydrates formed from alcoholic guests with NH4F and H2O

Cited by 3 publications

References 40 publications

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

Rietveld Analysis of Binary (2,5-Dihydrofuran + Methane) and (2,3-Dihydrofuran + Methane) Clathrate Hydrates

The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates

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