کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376663 1389368 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 333, Issue 1, 6 March 2007, Pages 69-76
نویسندگان
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