Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2009.12.015

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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.