Multiscale modeling of transport and residence times in nanostructured membranes

Simón E. Albo, Linda J. Broadbelt, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


Modeling and simulation at different scales were used to study mass transport and residence times of particles in nanostructured membranes with uniform cylindrical pores of 10-150 nm diameter and up to 5 μm long. Analytical equations of the possible mass-transport mechanisms inside the pores were used to determine that diffusion dominates over convection under the conditions of interest for selective oxidation: 700 K and pressure near atmospheric. Molecular dynamics simulations showed that surface diffusion is present only at temperatures < 700 K. Knudsen diffusion was identified as the dominant mechanism. Simulations based on its principles were performed using an ensemble of particles in a boundary-driven simulation cell, providing the average number of hits between a particle and the pore wall and the dependency of the residence time on the pore dimensions. The differences between operating a nanostructured membrane reactor in sweep-gas and pass-through modes were also investigated.

Original languageEnglish (US)
Pages (from-to)3679-3687
Number of pages9
JournalAIChE Journal
Issue number11
StatePublished - Nov 1 2006


  • Catalysis
  • Computer simulations (MC and MD)
  • Diffusion
  • Multiscale modeling
  • Transport

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)


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