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Updated: Jan 10, 2026

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
Published on: March 8, 2024
Pore size or geometry: which determines the shape and inverse-shape selective adsorption of alkane isomers?
1Department of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117576, Singapore. chejj@nus.edu.sg
Abstract:
The adsorption of pure pentane (C(5)) isomers and their ternary mixture is simulated in a series of carbon nanoslits. With decreasing nanoslit pore size, shape selective adsorption first occurs in the order of nC(5) > or = iC(5) > neoC(5) due to the configurational entropy effect, then inverse-shape selective adsorption occurs in the order of nC(5) < iC(5) < or = neoC(5) due to the area entropy effect, and finally no adsorption occurs. The entropy effects lead to a large adsorptive separation among the C(5) isomers from their mixture. Similar behavior has been observed from the simulation of C(5) adsorption in carbon nanotubes with variation in pore size. These results reveal that pore size rather than geometry determines the shape and inverse-shape selective adsorption of alkane isomers in nanopores.
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