Hydrates in some crude oils have a smaller tendency to form plugs than in others, and lately this is becoming a focus of research. To study this and the action of hydrate antiagglomerants in general, hydrate surface properties must be known. To help in characterizing the surface properties by simulation, the capillary waves of clathrate hydrate surfaces in vacuum are examined in all unique crystal faces by Molecular Dynamics, and an attempt is made to estimate the surface energies in the respective crystal faces from the wave fluctuations [1]. We also attempt to estimate solid/liquid surface energies of hydrate/oil and hydrate/water for a specific face, for comparison. The forcefield OPLS_AA is used for the organic compounds, while TIP4P/ice is used for the water framework. The anisotropy of the surface energy is then estimated and the result compared to the initial growth rate of different crystal faces as found in experiment [2].
| Identifer | oai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:BVAU.2429/2326 |
| Date | 07 1900 |
| Creators | Saethre, Bjorn Steen, Hoffmann, Alex C. |
| Source Sets | Library and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada |
| Language | English |
| Detected Language | English |
| Type | text |
| Rights | Saethre, Bjorn Steen |
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