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Thermal conductivity of ethanol

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Petravic, Janka

Description

We present a factorization of the Ewald sum permitting efficient computation of the reciprocal space part of the molecular representation for the heat flux vector. We use the derived expression to evaluate thermal conductivity of a model of ethanol at several near-ambient state points.

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/80002
Source: Journal of Chemical Physics
DOI: 10.1063/1.2102867

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