NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

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.

PUBLICATIONS

Impact of surface roughness on diffusion of confined fluids

Published

Author(s)

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

Abstract

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.
Citation
Journal of Chemical Physics
Volume
135
Pub Type
Journals

Download Paper

Local Download
Analytical chemistry, Theoretical chemistry and modeling, Materials characterization and Composition and structure

Citation

Krekelberg, W. , Shen, V. , Errington, J. and Truskett, T. (2011), Impact of surface roughness on diffusion of confined fluids, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=908981 (Accessed October 11, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact [email protected].

Created October 17, 2011, Updated February 19, 2017
Was this page helpful?