Guest–host interactions in gas clathrate hydrates under pressure

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1080/08957959.2014.996560
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Name affiliation
  1. National Research Council of Canada. National Institute for Nanotechnology
FormatText, Article
Journal titleHigh Pressure Research
ISSN0895-7959
1477-2299
Volume35
Issue1
Pages49–56
Subjectmethane 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
PublisherTaylor & Francis
LanguageEnglish
Peer reviewedYes
NPARC number23001486
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