年間 6 号発行
ISSN 印刷: 1543-1649
ISSN オンライン: 1940-4352
Indexed in
Multiscale Simulation of Electroosmotic Transport Using Embedding Techniques
要約
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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