Friction based modeling of multicomponent transport at the nanoscale

Bhatia, Suresh K. and Nicholson, David (2008) Friction based modeling of multicomponent transport at the nanoscale. Journal of Chemical Physics, 129 16: 164709-1-164709-12. doi:10.1063/1.2996517

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Author Bhatia, Suresh K.
Nicholson, David
Title Friction based modeling of multicomponent transport at the nanoscale
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2008-10-28
Year available 2008
Sub-type Article (original research)
DOI 10.1063/1.2996517
Open Access Status File (Publisher version)
Volume 129
Issue 16
Start page 164709-1
End page 164709-12
Total pages 12
Editor D. Levy
Place of publication Melville, N.Y., U.S.A
Publisher American Institute of Physics
Language eng
Subject C1
961199 Physical and Chemical Conditions of Water not elsewhere classified
0904 Chemical Engineering
Abstract We present here a novel theory of mixture transport in nanopores, which considers the fluid-wall momentum exchange in the repulsive region of the fluid-solid potential in terms of a species-specific friction coefficient related to the low density transport coefficient of that species. The theory also considers nonuniformity of the density profiles of the different species, while departing from a mixture center of mass frame of reference to one based on the individual species center of mass. The theory is validated against molecular dynamics simulations for single component as well as binary mixture flow of hydrogen and methane in cylindrical nanopores in silica, and it is shown that pure component corrected diffusivities, as well as binary Onsager coefficients are accurately predicted for pore sizes sufficiently large to accommodate more than a monolayer of any of the components. It is also found that the assumption of a uniform density profile can lead to serious errors, particularly at small pore diameter, as also the use of a mixture center of mass frame of reference. The theory demonstrates the existence of an optimum temperature for any fluid, at which the fractional momentum dissipation due to wall friction is a minimum. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2996517]
Formatted abstract
We present here a novel theory of mixture transport in nanopores, which considers the fluid-wall momentum exchange in the repulsive region of the fluid-solid potential in terms of a species-specific friction coefficient related to the low density transport coefficient of that species.
The theory also considers nonuniformity of the density profiles of the different species, while departing from a mixture center of mass frame of reference to one based on the individual species center of mass. The theory is validated against molecular dynamics simulations for single component as well as binary mixture flow of hydrogen and methane in cylindrical nanopores in silica, and it is shown that pure component corrected diffusivities, as well as binary Onsager coefficients are accurately predicted for pore sizes sufficiently large to accommodate more than a monolayer of any of the components.
It is also found that the assumption of a uniform density profile can lead to serious errors, particularly at small pore diameter, as also the use of a mixture center of mass frame of reference.
The theory demonstrates the existence of an optimum temperature for any fluid, at which the fractional momentum dissipation due to wall friction is a minimum. ©2008 American Institute of Physics
Keyword MOLECULAR-DYNAMICS SIMULATIONS
MAXWELL-STEFAN FORMULATION
FLUID MIXTURES
MUTUAL-DIFFUSION
MD SIMULATIONS
POROUS MEDIA
NANOPORES
BINARY
DIFFUSIVITIES
SYSTEMS
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Article Number: 164709. -- History: Received 5 July 2008; accepted 11 September 2008; published 29 October 2008

Document type: Journal Article
Sub-type: Article (original research)
Collection: 2009 Higher Education Research Data Collection
 
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Created: Wed, 15 Apr 2009, 00:00:57 EST by Katherine Montagu on behalf of School of Chemical Engineering