Thermal conductivity of ethanol
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Petravic, Janka
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American Institute of Physics (AIP)
Abstract
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.
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Journal of Chemical Physics
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2037-12-31
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