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.
Bibliographical noteFunding Information:
We are grateful to Ruth Ann Doyle, Jeff Miller and Dickson Ozokwelu from Amoco chemicals for the discussions, their suggestions and comments. We acknowledge support from Amoco Chemicals, Minnesota Supercomputing Institute and the Center for Interfacial Engineering, University of Minnesota.
- Monte Carlo
- Shape selectivity