Structure and guest dynamics in binary clathrate hydrates of tetrahydropyran with carbon dioxide/methane

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DOIResolve DOI: http://doi.org/10.1021/acs.jpcc.5b08220
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TypeArticle
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
Volume119
Issue46
Pages2573825746; # of pages: 9
SubjectBins; Gas hydrates; Hydration; Lattice constants; Molecular dynamics; Molecules; X ray diffraction; Binary clathrate hydrates; Binary hydrates; Binary structures; Clathrate hydrate; Guest molecules; Molecular dynamics simulations; Powder X-ray diffraction (pXRD); Steric repulsions; Carbon dioxide
AbstractBinary structure II (sII) clathrate hydrates of tetrahydropyran (THP) with methane and carbon dioxide are synthesized and characterized with powder X-ray diffraction (PXRD) and molecular dynamics (MD) simulations. Analysis of PXRD results shows that 83% of the small 12-sided (dodecahedral, D) sII cages are occupied by CO2 in CO2 + THP hydrate, whereas 93% of the D cages are occupied by CH4 in CH4 + THP hydrate. The effects of the tighter fit of CO2 molecules in the D cages of the binary hydrate were observed in longer lattice constants and lower cage occupancies compared to binary THP hydrates with CH4 molecule in the D cage. MD simulations of 1,4-twist-boat and chair conformers of the THP in the sII clathrate hydrate phase with the CO2 and CH4 help gases are performed at temperatures between 153 to 250 K. Simulations suggest shape and size of D cage guest molecules does not affect the conformation of H cage guest molecule, but the steric repulsions between CO2 molecule and cages water molecules limits its motion and promotes interaction between H cage guest molecule and the cage at higher extent compared to CH4 molecule.
Publication date
PublisherACS Publications
LanguageEnglish
AffiliationNational Research Council Canada; Security and Disruptive Technologies
Peer reviewedYes
NPARC number21277354
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Record identifierf94ea698-f8b6-4434-9c0c-4ef83bcc3fec
Record created2016-03-09
Record modified2017-03-23
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