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Title:Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate
Authors:N.J. English, 2008
Abstract: Equilibrium molecular dynamics (MD) simulations for three system sizes of fully occupied methane hydrate have been performed at around 265 K to estimate the thermal conductivity using the Ewald, Lekner, reaction field, shifted-force and undamped Fennell-Gezelter methods. The TIP4P water model was used in conjunction with a fully atomistic methane potential with which it had been parameterized from quantum simulation. The thermal conductivity was evaluated by integration of the heat flux autocorrelation function (ACF) derived from the Green-Kubo formalism; this approach vas validated by estimation of the average phonon mean free path. The thermal conductivities predicted by non-periodic techniques were in reasonable agreement with the experimental results of 0.62 and 0.68 W/m K, although it was found that the estimates by the non-periodic techniques were up to 25% larger than those of Lekner and Ewald estimates, particularly for larger systems. The results for the Lekner method exhibited the least variation with respect to system size. A decomposition of the heat flux vector into its respective contributions revealed the importance of electrostatic interactions, and how different electrostatic treatments affect the contribution to the thermal conductivity.
ICHEC Project:Effects of Electromagnetic Fields on Proteins
Publication:Molecular Physics, 106, pp. 1887 - 1898
URL: http://doi.org/10.1080/00268970802360348
Keywords: thermal conductivity; methane hydrate; molecular dynamics; electrostatics; Green-Kubo
Status: Published

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