Modeling of Hydrogen Clathrate Hydrates

The theoretical developments for hydrogen storage in molecular clathrates have been discussed extensively by Struzhkin et al. [1]. They explained that the complete theoretical description of hydrogen clathrate hydrates is usually based on a combination of different techniques including density functional theory (DFT) [34], molecular dynamicss (MD) [35], and similar approaches. 

In 2007, Frankcombe and Kroes [44] tested a range of model interaction potentials in order to identify the potentials that do succeed at reproducing experimentally 

In a sequence of three papers, Papadimitriou et al. [47-49] performed Monte Carlo molecular simulations in the Grand Canonical Ensemble to study the multiple occupancy of argon and hydrogen in the various cavities of structures II and H. 

It was found that in sll the small cavity always contained only one H2 molecule, whereas the large cavity of this structure could accommodate up to four hydrogen molecules. In the presence of THE, all large cavities turned out to be occupied by the promoter molecule, regardless of its concentration in the aqueous phase. 

Similar molecular simulations for sH hydrate showed that both the small and medium sized cavities could accommodate only one hydrogen molecule, whereas in the large cavity of sH, as many as eight hydrogen molecules could be hosted. 

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