期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 230, 期 14, 页码 5722-5731出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2011.03.054
关键词
Diffusion; Transport; Prediction; Molecular dynamics; Finite element method
资金
- NASA [NNJ06HE06A, NNX08AW91G]
- Department of Defense [DODW81XWH-09-1-0212]
- State of Texas Emerging Technology Fund
- Nano Medical Systems (NMS)
- Alliance of NanoHealth (ANH)
- University of Texas at Houston
- NASA [NNX08AW91G, 93023] Funding Source: Federal RePORTER
We present a successful hierarchical modeling approach which accounts for interface effects on diffusivity, ignored in classical continuum theories. A molecular dynamics derived diffusivity scaling scheme is incorporated into a finite element method to model transport through a nanochannel. In a 5 nm nanochannel, the approach predicts 2.2 times slower mass release than predicted by Fick's law by comparing time spent to release 90% of mass. The scheme was validated by predicting experimental glucose diffusion through a nanofluidic membrane with a correlation coefficient of 0.999. Comparison with experiments through a nanolluidic membrane showed interface effects to be crucial. We show robustness of our discrete continuum model in addressing complex diffusion phenomena in biomedical and engineering applications by providing flexible hierarchical coupling of molecular scale effects and preserving computational finite element method speed. (C) 2011 Elsevier Inc. All rights reserved.
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