Guest–host interactions in gas clathrate hydrates under pressure

From National Research Council Canada

DOI	Resolve DOI: https://doi.org/10.1080/08957959.2014.996560
Author	Search for: Izquierdo-ruiz, F.; Search for: Otero-de-la-roza, A.¹; Search for: Contreras-garcía, J.; Search for: Menéndez, J. M.; Search for: Prieto-ballesteros, O.; Search for: Recio, J. M.
Name affiliation	NINT
Format	Text
Type	Article
Journal title	High Pressure Research
ISSN	0895-7959 1477-2299
Volume	35
Issue	1
Pages	49–56
Subject	methane clathrate hydrate; DFT calculations; EOS; vibrational modes
Abstract	First-principles calculations were performed to determine equilibrium geometries, static equation of state parameters, the energetics and orientation of the guest molecule inside the 5 and 56 cages, and vibrational frequencies of methane clathrate hydrate. According to our results, the progressive inclusion of one molecule in each clathrate cavity is always a stabilizing process up to saturation. The released energy is very similar for both types of cages. In agreement with the experimental observation of roto-vibrational spectra in this hydrate, we calculate an energy barrier of less than 0.5 kcal/mol, indicating free rotation of methane inside the cages. The stabilizing effect of applied pressure leads to a red shift of the O–H stretching frequencies of the water molecules of around 80 cm in average at 1 GPa.
Publication date	2015-01-02
Publisher	Taylor & Francis
Language	English
Peer reviewed	Yes
NPARC number	23001486
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Record identifier	255c8ee2-0bad-44b6-a1cb-3f2766e4705d
Record created	2017-02-17
Record modified	2020-02-06

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Date modified:: 2020-02-28