Bibliographic Details
| Title: |
Evaluation of the Hydrogen-Storage Capacity of Pure H2and Binary H2-THF Hydrates with Monte Carlo Simulations |
| Authors: |
I. Papadimitriou, N., N. Tsimpanogiannis, I., Th. Papaioannou, A., K. Stubos, A. |
| Source: |
The Journal of Physical Chemistry - Part C; July 2008, Vol. 112 Issue: 27 p10294-10302, 9p |
| Abstract: |
Grand Canonical Monte Carlo simulations are employed to investigate the hydrogen-storage capacity of pure H 2and binary H 2-THF hydrates (both of them are of sII type) at various temperatures, pressures, and THF concentrations. It is found that the storage capacity of pure H 2hydrate could reach 3.0 wt % only at pressures above 380 MPa (at 274 K). Depending on the pressure, the large cavities of this hydrate can accommodate up to four H 2molecules, whereas the small ones are singly occupied even at pressures as high as 450 MPa. For the binary H 2-THF hydrate, all large cavities are found to be occupied by a single THF molecule, independent of the THF concentration in the initial solution in a wide range of conditions, with no hydrogen molecules entering the large cavities. Likewise, in the pure H 2hydrate, small cavities are found to be singly occupied over the entire pressure range considered (1−350 MPa). The H 2storage capacity of the binary H 2-THF hydrate, at temperatures close to ambient, is estimated to be lower than 1.1 wt %. |
| Database: |
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