Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat particle-boundary collisions in different ways and also various types of physically (i.e., geometrically) rough boundaries. We show that, for moderately dense fluids, the ratio of the self diffusivity of a rough wall system to that of an appropriate smooth-wall reference system is a linear function of the reciprocal wall separation, with the slope depending on the nature of the roughness. We also discuss some simple practical ways to use this information to predict confined hard-sphere fluid behavior in different rough-wall systems.
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21 October 2011
Research Article|
October 17 2011
Impact of surface roughness on diffusion of confined fluids
William P. Krekelberg;
William P. Krekelberg
a)
1Chemical and Biochemical Reference Data Division,
National Institute of Standards and Technology
, Gaithersburg, Maryland 02899-8380, USA
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Vincent K. Shen;
Vincent K. Shen
b)
1Chemical and Biochemical Reference Data Division,
National Institute of Standards and Technology
, Gaithersburg, Maryland 02899-8380, USA
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Jeffrey R. Errington;
Jeffrey R. Errington
c)
2Department of Chemical and Biological Engineering,
University at Buffalo
, The State University of New York, Buffalo, New York 14260-4200, USA
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Thomas M. Truskett
Thomas M. Truskett
d)
3Department of Chemical Engineering,
University of Texas at Austin
, Austin, Texas 78712, USA
4Institute for Theoretical Chemistry,
University of Texas at Austin
, Austin, Texas 78712, USA
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a)
Author to whom correspondence should be addressed. Electronic mail: william.krekelberg@nist.gov.
b)
Electronic mail: vincent.shen@nist.gov.
c)
Electronic mail: jerring@buffalo.edu.
d)
Electronic mail: truskett@che.utexas.edu.
J. Chem. Phys. 135, 154502 (2011)
Article history
Received:
August 10 2011
Accepted:
September 23 2011
Citation
William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett; Impact of surface roughness on diffusion of confined fluids. J. Chem. Phys. 21 October 2011; 135 (15): 154502. https://doi.org/10.1063/1.3651478
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