کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
519519 | 867670 | 2011 | 10 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Hierarchical modeling of diffusive transport through nanochannels by coupling molecular dynamics with finite element method Hierarchical modeling of diffusive transport through nanochannels by coupling molecular dynamics with finite element method](/preview/png/519519.png)
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 nanofluidic 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.
Journal: Journal of Computational Physics - Volume 230, Issue 14, 20 June 2011, Pages 5722–5731