Abstract
In this short communication we present a study of xylene adsorption equilibria in distorted and non-distorted AlPO4-11 (AEL) materials using grand canonical Monte Carlo (GCMC) simulations. A previous energy minimization study showed that the AlPO4-11 crystal distorts upon xylene adsorption, but the effect of this distortion on the adsorption loadings was not known. In this work, we compare predictions from GCMC simulations in the distorted and non-distorted frameworks with experiments. The simulations show that the distorted structure adsorbs smaller amounts of xylenes than the non-distorted structure, and simulations in both structures predict ortho-selectivity, as seen in experiment. The lower adsorption capacity of the distorted structure can be related to changes in the adsorption sites. The results indicate that, besides pore blocking, structural deformations can be an important cause of lower adsorption capacity in molecular sieves.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 157-160 |
| Number of pages | 4 |
| Journal | Microporous and Mesoporous Materials |
| Volume | 127 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - Jan 2010 |
Funding
This work was supported by CAPES, CNPq and FINEP/CTPETRO (S.M.P. Lucena and C.L. Cavalcante) and the U.S. National Science Foundation (CTS-0507013) (R. Snurr). The authors thank Benjamin Severson for assistance with the Music code.
Keywords
- Aluminophosphate molecular sieves
- Framework distortion
- Monte Carlo simulations
- Xylene adsorption
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials