Non Equilibrium Molecular Dynamics Simulation of Coupled Heat- and Mass Transport Across a Liquid/Vapor Interface |
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Authors: | Bjørn Hafskjold Tamio Ikeshoji |
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Affiliation: | 1. Cluster Science Group , National Institute for Advanced Interdisciplinary Research , 1-1-4, Higashi, Tsukuba, Ibaraki, 305, Japan;2. Department of Physical Chemistry , University of Trondheim – Norwegian Inst. of Technology , N-7034, TRONDHEIM, Norway;3. Tohoku National Industrial Research Institute , 4-2-1, Nigatake, Miyagino-ku, Sendai, 983, Japan |
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Abstract: | Abstract The transport properties of bulk liquid, gas and at the gas/liquid interface were studied for two binary Lennard-Jones/spline mixtures by use of nonequilibrium molecular dynamics. One of the mixtures was an ideal isotope mixture, the other a non-ideal mixture. The simulations gave the thermal conductivity, mutual diffusion coefficient, heat flux, mass flux, and the changes in these quantities across the interface. The local entropy production was expressed in terms of fluxes and thermodynamic forces, and numercial estimates are given. It was shown that the largest contribution to the total entropy production occurs in the vapor phase under the chosen conditions. We expect, however that if the mass flux were larger, the major contribution to the entropy production would come from the liquid phase. |
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Keywords: | Heat flux mass flux interface nonequilibrium molecular dynamics entropy production |
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