Molecular simulation of cage occupancy and selectivity of binary THF-H(2) sII hydrate

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The hydrogen capacity of the binary THF-H(2) sII hydrate is determined by the cage occupancy and by the selectivity of guest molecules. Grand canonical Monte Carlo (GCMC) simulation is used to study the cage occupancy and selectivity of guest molecules from the equilibrium configuration of the binary sII hydrate. The cage framework is regarded as a rigid body and the number of guest molecules is varied to preserve the grand canonical ensemble. The occupancy and selectivity were investigated at a temperature of 270K for pressures ranging from 0.1 to 200MPa. It was found that most large cages select THF as guest molecules while small cages include only hydrogen molecules. Multiple occupancy of hydrogen, up to four molecules in large cages and two molecules in small cages, was found as the pressure increases. GCMC results show that the hydrogen capacity is approximately 1.1wt% at 200MPa.
Publisher
TAYLOR FRANCIS LTD
Issue Date
2008-10
Language
English
Article Type
Article
Keywords

MONTE-CARLO SIMULATIONS; HYDROGEN STORAGE; AB-INITIO; TETRAHYDROFURAN; ADSORPTION

Citation

MOLECULAR SIMULATION, v.34, no.9, pp.837 - 844

ISSN
0892-7022
DOI
10.1080/08927020802301946
URI
http://hdl.handle.net/10203/88615
Appears in Collection
CBE-Journal Papers(저널논문)
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