Thermal diffusion in micropores by molecular dynamics computer simulations

Guillaume Galliéro, Jean Colombani, Philippe A. Bopp, Bernard Duguay, Jean-Paul Caltagirone and François Montel

Physica A: Statistical Mechanics and its Applications, 2006, vol. 361, issue 2, 494-510

Abstract: 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.

Keywords: Thermal diffusion; Molecular dynamics; Slit pore; Lennard–Jones; Adsorption (search for similar items in EconPapers)
Date: 2006
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:361:y:2006:i:2:p:494-510

DOI: 10.1016/j.physa.2005.06.001

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