Hierarchical modeling of diffusive transport through nanochannels by coupling molecular dynamics with finite element method

A. Ziemys, M. Kojic, M. Milosevic, N. Kojic, F. Hussain, M. Ferrari, A. Grattoni

Research output: Contribution to journalArticle

50 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)5722-5731
Number of pages10
JournalJournal of Computational Physics
Volume230
Issue number14
DOIs
StatePublished - Jun 20 2011

Keywords

  • Diffusion
  • Finite element method
  • Molecular dynamics
  • Prediction
  • Transport

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