Monte Carlo calculations of the free energy of binary SII hydrogen clathrate hydrates for identifying efficient promoter molecules

Atamas, Alexander A., Cuppen, Herma M., Koudriachova, Marina V. and De Leeuw, Simon W. 2013, Monte Carlo calculations of the free energy of binary SII hydrogen clathrate hydrates for identifying efficient promoter molecules, Journal of physical chemistry B, vol. 117, no. 4, pp. 1155-1165.

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Title Monte Carlo calculations of the free energy of binary SII hydrogen clathrate hydrates for identifying efficient promoter molecules
Author(s) Atamas, Alexander A.
Cuppen, Herma M.
Koudriachova, Marina V.
De Leeuw, Simon W.
Journal name Journal of physical chemistry B
Volume number 117
Issue number 4
Start page 1155
End page 1165
Total pages 11
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2013
ISSN 1520-6106
1520-5207
Summary The thermodynamics of binary sII hydrogen clathrates with secondary guest molecules is studied with Monte Carlo simulations. The small cages of the sII unit cell are occupied by one H2 guest molecule. Different promoter molecules entrapped in the large cages are considered. Simulations are conducted at a pressure of 1000 atm in a temperature range of 233?293 K. To determine the stabilizing effect of different promoter molecules on the clathrate, the Gibbs free energy of fully and partially occupied sII hydrogen clathrates are calculated. Our aim is to predict what would be an efficient promoter molecule using properties such as size, dipole moment, and hydrogen bonding capability. The gas clathrate configurational and free energies are compared. The entropy makes a considerable contribution to the free energy and should be taken into account in determining stability conditions of binary sII hydrogen clathrates.
Language eng
Field of Research 099999 Engineering not elsewhere classified
Socio Economic Objective 970109 Expanding Knowledge in Engineering
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2013, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30057618

Document type: Journal Article
Collection: Institute for Frontier Materials
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