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.
- Computer simulations (MC and MD)
- Multiscale modeling
ASJC Scopus subject areas
- Environmental Engineering
- Chemical Engineering(all)