| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1562530 | Computational Materials Science | 2010 | 5 Pages |
Abstract
The thermal conductivity for structure I, II and H hydrate of methane have been calculated from heat flux correlation functions derived from equilibrium molecular dynamics calculations employing Green–Kubo response theory. For structure I hydrate, both the calculated temperature profile and the thermal conductivity values are in semi-quantitative agreement with experimental results. Analysis of the individual components of the heat flux correlation functions reveal the detailed mechanisms to explain the peculiar thermal behaviour of clathrate hydrates.
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Authors
Niall J. English, John S. Tse,