Proton disorder and the dielectric constant of type II clathrate hydrates

Journal Article · Sat Feb 06 23:00:00 EST 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3294563· OSTI ID:21559833

Rick, Steven W ^[1]; Freeman, David L ^[2]

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1. Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148 (United States)
2. Department of Chemistry, University of Rhode Island, Kingston, Rhode Island 02881-0809 (United States)

Computational studies are presented examining the degree of proton disorder in argon and molecular hydrogen sII clathrate hydrates. Results are presented using a variety of model potentials for the dielectric constant, the proton order parameter, and the molecular volume for the clathrate systems. The dielectric constant for the clathrate systems is found to be lower than the dielectric constant of ice in all models. The ratio of the clathrate to ice dielectric constant correlates well with the ratio of the densities, which is not the case for comparisons to the liquid, so that differences in the dielectric constants between ice and the clathrates are most likely due to differences in densities. Although the computed dielectric constant is a strong function of the model potential used, the ratio of the dielectric constant of ice to that of the clathrates is insensitive to the model potential. For the nonpolar guest molecules used in the current study, the degree proton of disorder is found to depend weakly on the identity of the guest but the dielectric constant does not appear to be sensitive to pressure or the type of guest.

• OSTI ID: 21559833
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 5 Vol. 132; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ARGON
BARYONS
CLATHRATES
COMPARATIVE EVALUATIONS
DIELECTRIC PROPERTIES
DIMENSIONLESS NUMBERS
ELECTRICAL PROPERTIES
ELEMENTARY PARTICLES
ELEMENTS
EVALUATION
FERMIONS
FLUIDS
GASES
HADRONS
HYDRATES
HYDROGEN
ICE
LIQUIDS
NONMETALS
NUCLEONS
ORDER PARAMETERS
ORGANIC COMPOUNDS
PERMITTIVITY
PHYSICAL PROPERTIES
POTENTIALS
PROTONS
RARE GASES