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- Title
Multiscale Modeling of Transport and Residence Times in Nanostructured Membranes.
- Authors
Albo, Simón E.; Broadbelt, Linda J.; Snurr, Randall Q.
- Abstract
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.
- Subjects
NANOSTRUCTURED materials; MICROSTRUCTURE; MOLECULAR dynamics; FLUID mechanics; CONTINUUM mechanics
- Publication
AIChE Journal, 2006, Vol 52, Issue 11, p3679
- ISSN
0001-1541
- Publication type
Article
- DOI
10.1002/aic.10998