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Wall-mediated self-diffusion in slit and cylindrical pores

Kim, Hyungjun and Kim, Changho and Lee, Eok Kyun and Talkner, Peter and Hänggi, Peter (2008) Wall-mediated self-diffusion in slit and cylindrical pores. Physical Review E, 77 (3). Art. No. 031202. ISSN 1539-3755. http://resolver.caltech.edu/CaltechAUTHORS:KIMpre08

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Abstract

Analytical and numerical simulation studies are performed on the diffusion of simple fluids in both thin slits and long cylindrical pores. In the region of large Knudsen numbers, where the wall-particle collisions outnumber the intermolecular collisions, we obtain analytical results for the self-diffusion coefficients for both slit and cylindrical pore shapes. The results show anomalous behavior of the mean square displacement and the velocity autocorrelation for the case of slits, unlike the case of cylindrical pores which shows standard Fick's law. Molecular dynamics simulations confirm the analytical results. We further study the wall-mediated diffusion behavior conducted by a Smoluchowski thermal wall and compare with our analytical results obtained from the stochastic thermal wall model proposed by Mon and Percus.


Item Type:Article
Additional Information:©2008 The American Physical Society. (Received 11 January 2008; published 21 March 2008) This work was supported by the Korea Research Foundation funded by the Korean Government (MOEHRD, Basic Research Promotion Fund) Grant No. KRF-2005-070-C00065, by the Korea Science and Engineering Foundation Grant No. F01-2006-000-10194-0, by the German Excellence Initiative via Nanosystems Initiative Munich (NIM), by the KOMSCO, and by the Deutsche Forschungsgemeinschaft and the Korea Science and Engineering Foundation in the framework of the joint KOSEF-DFG Contract No. 446 KOR 113/21/01-1.
Subject Keywords:flow simulation; flow through porous media; Knudsen flow; molecular dynamics method; self-diffusion
Issue or Number:3
Record Number:CaltechAUTHORS:KIMpre08
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KIMpre08
Alternative URL:http://dx.doi.org/10.1103/PhysRevE.77.031202
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10089
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Apr 2008
Last Modified:26 Dec 2012 09:56

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