Grand canonical Monte Carlo simulations are performed to examine shape selectivity. A binary mixture of differently shaped isomers similar to m- and p-xylene is equilibrated in smooth cylindrical pores. Shape selectivity for the symmetric adsorbate improves non-monotonically with decreasing pore size. A layering regime is observed at relatively large pore size that exhibits shape selectivity. The results suggest that packing plays a role in shape selectivity similar to that demonstrated previously for size selectivity. We find shape selectivity only for the symmetric component of the symmetric/asymmetric mixture. (C) 2000 Elsevier Science Ltd. All rights reserved.
- Monte Carlo
- Shape selectivity