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ISSN: 1940-4352 Online

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Year 2004, Volume 2 / Issue 2

DOI: 10.1615/IntJMultCompEng.v2.i2

Pages: 157

DOI: 10.1615/IntJMultCompEng.v2.i2.10

Article price - $35.00

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
University of Illinois-Urbana

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.

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