Molecular-dynamics study of structure II hydrogen clathrates

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DOIResolve DOI: http://doi.org/10.1063/1.1953577
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TypeArticle
Journal titleThe Journal Of Chemical Physics
ISSN00219606
Volume123
Issue2
Pages024507-1024507-7; # of pages: 7
Subjectcrystal structure; deuterium; deuterium compounds; hydrogen neutral molecules; molecular dynamics method; water
AbstractMolecular-dynamics simulations are used to study the stability of structure II hydrogen clathrates with different H2 guest occupancies. Simulations are done at pressures of 2.5 kbars and 1.013 bars and for temperatures ranging from 100 to 250 K. For a structure II unit cell with 136 water molecules, H2 guest molecule occupancies of 0舑64 are studied with uniform occupancies among each type of cage. The simulations show that at 100 K and 2.5 kbars, the most stable configurations have single occupancy in the small cages and quadruple occupancy in the large cages. The optimum occupancy for the large cages decreases as the temperature is raised. Double occupancy in the small cages increases the energy of the structures and causes tetragonal distortion in the unit cell. The spatial distribution of the hydrogen guest molecules in the cages is determined by studying the guest-water and guest-guest radial distribution functions at various temperatures.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
Identifier10012680
NPARC number12337973
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Record identifiereb130005-ee79-4138-ba2d-55f92d620b38
Record created2009-09-10
Record modified2017-03-23
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