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

Keywords

Entropy
Layering
Monte Carlo
Nanopore
Shape selectivity
Simulation

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10.1016/S0009-2509(99)00601-6

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title = "Shape selective adsorption in cylindrical pores",

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.",

keywords = "Entropy, Layering, Monte Carlo, Nanopore, Shape selectivity, Simulation",

author = "S. Mohanty and Davis, {H. T.} and McCormick, {A. V.}",

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T1 - Shape selective adsorption in cylindrical pores

AU - Mohanty, S.

AU - Davis, H. T.

AU - McCormick, A. V.

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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M3 - Article

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EP - 3383

JO - Chemical Engineering Science

JF - Chemical Engineering Science

SN - 0009-2509

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