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DOE OSTI · 1764188

Enskog Transport Calculations with Magpie

Velizhanin, Kirill A.
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Abstract

he revised Enskog theory for mixtures has been implemented, as a library, in the LANL institutional thermochemical code Magpie. This report provides the necessary physical background and several representative examples of transport calculations with this library. The particular attention is paid to how the contributions of non-translational degrees of freedom (molecular vibrations, rotations, electronic excitations) to the energy transport can be consistently accounted for via the so called Eucken correction.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTINGEnskog theory, Transport, Magpie, Onsager reciprocal relations, thermal conductivity, heat conductivity, irreversible processes, Eucken correction, thermodiffusion, self-diffusion

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Velizhanin, Kirill A.. 2021-01-28. Enskog Transport Calculations with Magpie. https://doi.org/10.2172/1764188

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