Journal
CHEMICAL PHYSICS
Volume 389, Issue 1-3, Pages 53-57Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.07.029
Keywords
Molecular dynamics; Thermodiffusion; Thermal conductivity; Mass diffusion
Funding
- French Ministry of Research
- Conseil Regional d'Aquitaine
- TOTAL
- ERC
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In this work, we have studied thermodiffusion of simple binary mixtures confined in a slit pore of nanometer width. To do so we have performed Non-Equilibrium Molecular Dynamics simulations of Lennard-Jones binary equimolar mixtures confined in structureless walls of three adsorbent natures, various widths (3-30 times the size of a molecule) and for two different thermodynamic states. The results showed that the width of the pore has a weak effect on the effective thermodiffusion factor, thermodiffusion coefficients and thermal conductivities for pore width larger than 10 times the size of the molecules. However, for narrower pore, all transport properties are noticeably affected and in particular thermodiffusion tends to decrease with the decrease of the pore width. These general trends on the transport properties in the smallest pores can be qualitatively explained by the impact of the confinement on the average density. (C) 2011 Elsevier B.V. All rights reserved.
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