期刊
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
卷 361, 期 2, 页码 494-510出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physa.2005.06.001
关键词
thermal diffusion; molecular dynamics; slit pore; Lennard-Jones; adsorption
This work focuses on the identification of the main microscopic processes that influence thermal diffusion (the Soret effect) in a fluid mixture confined in an uncorrugated slit pore. To achieve this purpose, a boundary driven nonequilibrium molecular dynamics scheme is applied on binary mixtures of super-critical Lennard-Jones (LJ) spheres representing methane and n-decane. Following previous work, we perform a systematic study of the influence of the parameters used to describe a model slit pore on an effective thermal diffusion factor. Among these parameters are: The nature of the reflection of the diffusing particles on the walls (specular or diffusive), the pore width with respect to the particle size and the fluid-wall potential strength. Simulations were run both on equimolar and non-equimolar mixtures. The results indicate that thermal diffusion is effectively lowered only for strong fluid-wall interactions. It is shown that the general trends, which are different under sub- and super-critical conditions, can be explained by a careful analysis of the relative sorption energies of the two compounds. (c) 2005 Elsevier B.V. All rights reserved.
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