DOI: 10.1063/1.1953577. Molecular-dynamics study of structure II hydrogen clathrates

Molecular-dynamics study of structure II hydrogen clathrates

10.1063/1.1953577

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Molecular-dynamics simulations are used to study the stability of structure II hydrogen clathrates with different H2 guest occupancies. Simulations are done at pressures of 2.5kbars and 1.013bars and for temperatures ranging from 100to250K. For a structure II unit cell with 136 water molecules, H2 guest molecule occupancies of 0–64 are studied with uniform occupancies among each type of cage. The simulations show that at 100K and 2.5kbars, 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.

Bibliography

Alavi, S., Ripmeester, J. A., & Klug, D. D. (2005). Molecular-dynamics study of structure II hydrogen clathrates. The Journal of Chemical Physics, 123(2).

Authors 3

Saman Alavi (first)
J. A. Ripmeester (additional)
D. D. Klug (additional)

References 29 Referenced 178

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Dates

Type	When
Created	20 years, 1 month ago (July 19, 2005, 6 p.m.)
Deposited	2 years, 1 month ago (July 11, 2023, 1:59 a.m.)
Indexed	4 days, 1 hour ago (Aug. 30, 2025, 12:47 p.m.)
Issued	20 years, 1 month ago (July 8, 2005)
Published	20 years, 1 month ago (July 8, 2005)
Published Online	20 years, 1 month ago (July 21, 2005)
Published Print	20 years, 1 month ago (July 8, 2005)

Funders 0

None

BibTeX

@article{Alavi_2005, title={Molecular-dynamics study of structure II hydrogen clathrates}, volume={123}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1953577}, DOI={10.1063/1.1953577}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Alavi, Saman and Ripmeester, J. A. and Klug, D. D.}, year={2005}, month=jul }

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