Computer Simulation of Methane Hydrate Cage Occupancy
Grand canonical Monte Carlo simulation results are presented for bulk sI methane hydrate. The description of hydrogen-bonded clathrate network allows the water molecules to move and rotate. A more idealized rigid structural model based on the van der Waals−Platteeuw (vdWP) theory is used for compari...
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| Veröffentlicht in: | The journal of physical chemistry. B 2007-03, Vol.111 (11), p.2886-2890 |
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| container_end_page | 2890 |
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| container_issue | 11 |
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| container_title | The journal of physical chemistry. B |
| container_volume | 111 |
| creator | Sizov, Vladimir V Piotrovskaya, Elena M |
| description | Grand canonical Monte Carlo simulation results are presented for bulk sI methane hydrate. The description of hydrogen-bonded clathrate network allows the water molecules to move and rotate. A more idealized rigid structural model based on the van der Waals−Platteeuw (vdWP) theory is used for comparison. Occupancy isotherms and pressure versus temperature occupancy diagrams are computed for temperatures below 260 K and pressures up to 400 bar. It is found that the results obtained with the vdWP-like model are in qualitative agreement with experiment, though this model fails to account for structural transformations of water network in the vicinity of the melting point. |
| doi_str_mv | 10.1021/jp0658905 |
| format | Article |
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| title | Computer Simulation of Methane Hydrate Cage Occupancy |
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