Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n‐Alkanes in ZIF‐8

Gopalan, Arun; Snurr, Randall Q.

doi:10.1002/cite.202300033

Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n‐Alkanes in ZIF‐8

Journal Article · Wed Aug 09 00:00:00 EDT 2023 · Chemie-Ingenieur-Technik

DOI:https://doi.org/10.1002/cite.202300033· OSTI ID:2575872

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Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering; Univ. of Manchester (United Kingdom)
Northwestern Univ., Evanston, IL (United States). Dept. of Chemical and Biological Engineering

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. In conclusion, 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.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern Univ., Evanston, IL (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; FG02-08ER15967

Other Award/Contract Number:: BES-ERCAP0023154

OSTI ID:: 2575872

Alternate ID(s):: OSTI ID: 1994438

Journal Information:: Chemie-Ingenieur-Technik, Journal Name: Chemie-Ingenieur-Technik Journal Issue: 11 Vol. 95; ISSN 0009-286X; ISSN 1522-2640

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Molecular Simulations of the Chain Length Dependent Adsorption of C7‐C14 n‐Alkanes in ZIF‐8

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