Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Impact of surface roughness on diffusion of confined fluids



William P. Krekelberg, Vincent K. Shen, Jeffrey R. Errington, Thomas M. Truskett


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.
Journal of Chemical Physics


Krekelberg, W. , Shen, V. , Errington, J. and Truskett, T. (2011), Impact of surface roughness on diffusion of confined fluids, Journal of Chemical Physics, [online], (Accessed May 25, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created October 17, 2011, Updated February 19, 2017