The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations

In this work we have studied the effect of corrugation on the thermal diffusion (soret effect) in isotopic and non-isotopic fluid mixtures confined in a slit pore. We used a boundary driven non-equilibrium molecular dynamics to simulate thermal diffusion in Lennard–Jones (LJ) binary mixtures confine...

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Bibliographic Details
Published in:	Chemical physics Vol. 333; no. 1; pp. 69 - 76
Main Authors:	Yeganegi, Saeed, Pak, Ebrahim
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 06-03-2007
Subjects:	Adsorption Molecular dynamics Nanoporous Thermal diffusion Molecular dynamics Thermal diffusion Adsorption Nanoporous
Online Access:	Get full text
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Summary:	In this work we have studied the effect of corrugation on the thermal diffusion (soret effect) in isotopic and non-isotopic fluid mixtures confined in a slit pore. We used a boundary driven non-equilibrium molecular dynamics to simulate thermal diffusion in Lennard–Jones (LJ) binary mixtures confined in structureless Steele 10-4-3 and atomistic Lennard–Jones pore walls. The results showed that for the isotopic mixture thermal diffusion factor for both wall types agrees and the corrugation of the LJ wall has no effect in isotopic mixture. However, for non-isotopic mixture confined in atomistic LJ pore the component with stronger attraction adsorbs more to the wall than the structureless Steele wall. The effect of corrugation of pore wall on the thermal diffusion is noticeable in narrow slit pore and mixture with large difference in molecular attraction parameter of components.
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2007.01.007