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International Journal for Multiscale Computational Engineering
CiteScore™: 1.18 IF: 1.016 5-Year IF: 1.194 SNIP: 0.68 SJR: 0.452

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v2.i2.10
16 pages

Multiscale Simulation of Electroosmotic Transport Using Embedding Techniques

R. Qiao
Department of Mechanical and Industrial Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, 405 N.Matthews, Urbana, IL 61801
Narayana R. Aluru
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, 405 N. Mathews Avenue, Urbana, IL 61801, USA

ABSTRACT

An embedding multiscale simulation approach and its application to the electroosmotic transport in micro- and nanochannels is presented. The central idea in our multiscale simulation approach is that to analyze a coarse-scale problem, in which atomistic details are important in certain critical regions, one first performs atomistic simulation of a fine-scale system to obtain quantitative information of the system behavior in those critical regions, and then incorporates the quantitative information into continuum simulation of the coarse-scale system. To study the electroosmotic transport, two methods, namely, the modified Poisson-Boltzmann equation and velocity-embedding technique, are developed based on the embedding multiscale simulation approach. Comparison of the ion distribution and velocity profiles obtained from the multiscale simulation with the direct MD results shows very good agreement. Finally, the electroosmotic transport in a 30.0 μm wide slit channel is studied using the proposed methods, and the simulation results indicated that the classical continuum theory is not accurate at high-bulk concentrations.