Shape selective adsorption in cylindrical pores

S. Mohanty; H. T. Davis; A. V. McCormick

doi:10.1016/S0009-2509(99)00601-6

Shape selective adsorption in cylindrical pores

S. Mohanty, H. T. Davis, A. V. McCormick

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	3377-3383
Number of pages	7
Journal	Chemical Engineering Science
Volume	55
Issue number	17
DOIs	https://doi.org/10.1016/S0009-2509(99)00601-6
State	Published - Sep 2000

Bibliographical note

Funding 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.

Keywords

Entropy
Layering
Monte Carlo
Nanopore
Shape selectivity
Simulation

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abstract = "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.",

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T1 - Shape selective adsorption in cylindrical pores

AU - Mohanty, S.

AU - Davis, H. T.

AU - McCormick, A. V.

N1 - Funding 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.

PY - 2000/9

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N2 - 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.

AB - 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.

KW - Entropy

KW - Layering

KW - Monte Carlo

KW - Nanopore

KW - Shape selectivity

KW - Simulation

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JF - Chemical Engineering Science

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ER -

Shape selective adsorption in cylindrical pores

Abstract

Bibliographical note

Keywords

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