Molecular Dynamics Simulation of Storage Hydrogen in Hydrate

Chem. J. Chinese Universities

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Molecular Dynamics Simulation of Storage Hydrogen in Hydrate

LI Xiao-Sen

Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China

Received:2006-02-21 Revised:1900-01-01 Online:2007-03-10 Published:2007-03-10
Contact: LI Xiao-Sen

Abstract

Abstract: The structures of hydrogen hydrates with structure Ⅰ(SⅠ) and structure H(SH), are studied systematically with molecular dynamics simulation, and the stable structures of hydrogen hydrates are obtained. The structures shows the occupation of hydrogen: there are two H₂ molecules in a small cage and three H₂ molecules in a big cage in SⅠ hydrate; there are two H₂ molecules in a small cage, two H₂ molecules in a middle cage, eleven H₂ molecules in a big cage in SH hydrate. The radial distribution function(RDF) for hydrogen-hydrogen in each cage of hydrogen hydrate is also investigated. Furthermore, the stable positions of hydrogen in each cage are determined. With these stable positions, the hydrogen storage capability of the hydrate is 5.085%(mass fraction) for SⅠ and 6.467%(mass fraction) for SH. Compared to experiment, it is found that the hydrogen storage capacity of the SH hydrate with the stable structure is most excellent.

Key words: Hydrate, Molecular dynamics simulation, Hydrogen storage, Stable structure

CLC Number:

O641

TrendMD:

LI Xiao-Sen. Molecular Dynamics Simulation of Storage Hydrogen in Hydrate[J]. Chem. J. Chinese Universities, doi: .

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Molecular Dynamics Simulation of Storage Hydrogen in Hydrate

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