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

  • Authors:

  • A. Ziemys;M. Kojic;M. Milosevic;N. Kojic;F. Hussain;M. Ferrari;A. Grattoni

  • Affiliations:

  • The Methodist Hospital Research Institute, 6670 Bertner Ave., Houston, TX 77030, United States;The Methodist Hospital Research Institute, 6670 Bertner Ave., Houston, TX 77030, United States and R&D Center for Bioengineering, Sretenjskog Ustava 27, 34000 Kragujevac, Serbia;R&D Center for Bioengineering, Sretenjskog Ustava 27, 34000 Kragujevac, Serbia;Tuftts University, Biomedical Engineering, Tufts University, 4 Colby Street, Medford, MA 02155, United States;The Methodist Hospital Research Institute, 6670 Bertner Ave., Houston, TX 77030, United States and University of Houston, 4800 Calhoun Rd, Houston, TX 77204-4006, United States;The Methodist Hospital Research Institute, 6670 Bertner Ave., Houston, TX 77030, United States;The Methodist Hospital Research Institute, 6670 Bertner Ave., Houston, TX 77030, United States

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2011

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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 5nm 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.