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Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n ‐Alkanes in ZIF‐8
Abstract
Abstract Recent experiments show that the diffusivities of C8 and C10 n ‐alkanes in ZIF‐8 are higher than those of C7 and C9, respectively. We investigated this unusual ‘odd‐even' effect by simulating the adsorption of C7‐C14 n ‐alkanes in ZIF‐8 using hybrid Monte Carlo molecular simulations. The resultant adsorption isotherms, guest‐host energies, isosteric heats, and chain length distributions are analyzed for trends among the n ‐alkanes. ZIF‐8 cages filled with n ‐alkanes are characterized using a combination of image processing and data science to quantify the differences in packing that occur with chain length. Results indicate that packing changes drastically from C7 to C8 and from C9 to C10, which is consistent with the diffusion trends previously reported in experiments.
- Authors:
-
[1];
[2]
- Northwestern University Department of Chemical and Biological Engineering 2145 Sheridan Rd 60208 Evanston IL U.S.A, University of Manchester Chemical Engineering Booth St. E M139PL Manchester United Kingdom
- Northwestern University Department of Chemical and Biological Engineering 2145 Sheridan Rd 60208 Evanston IL U.S.A
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1994438
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Chemie-Ingenieur-Technik
- Additional Journal Information:
- Journal Name: Chemie-Ingenieur-Technik Journal Volume: 95 Journal Issue: 11; Journal ID: ISSN 0009-286X
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Gopalan, Arun, and Snurr, Randall Q. Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n ‐Alkanes in ZIF‐8 . Germany: N. p., 2023.
Web. doi:10.1002/cite.202300033.
Gopalan, Arun, & Snurr, Randall Q. Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n ‐Alkanes in ZIF‐8 . Germany. https://doi.org/10.1002/cite.202300033
Gopalan, Arun, and Snurr, Randall Q. Wed .
"Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n ‐Alkanes in ZIF‐8 ". Germany. https://doi.org/10.1002/cite.202300033.
@article{osti_1994438,
title = {Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n ‐Alkanes in ZIF‐8 },
author = {Gopalan, Arun and Snurr, Randall Q.},
abstractNote = {Abstract Recent experiments show that the diffusivities of C8 and C10 n ‐alkanes in ZIF‐8 are higher than those of C7 and C9, respectively. We investigated this unusual ‘odd‐even' effect by simulating the adsorption of C7‐C14 n ‐alkanes in ZIF‐8 using hybrid Monte Carlo molecular simulations. The resultant adsorption isotherms, guest‐host energies, isosteric heats, and chain length distributions are analyzed for trends among the n ‐alkanes. ZIF‐8 cages filled with n ‐alkanes are characterized using a combination of image processing and data science to quantify the differences in packing that occur with chain length. Results indicate that packing changes drastically from C7 to C8 and from C9 to C10, which is consistent with the diffusion trends previously reported in experiments.},
doi = {10.1002/cite.202300033},
journal = {Chemie-Ingenieur-Technik},
number = 11,
volume = 95,
place = {Germany},
year = {Wed Aug 09 00:00:00 EDT 2023},
month = {Wed Aug 09 00:00:00 EDT 2023}
}
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