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

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. (C) 2009 Elsevier B.V. All rights reserved.