C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

Shah, Mansi S.; Fetisov, Evgenii O.; Tsapatsis, Michael; Siepmann, J. Ilja

doi:10.1039/C8ME00004B

Title: C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

Journal Article · Tue Apr 03 00:00:00 EDT 2018 · Molecular Systems Design & Engineering

DOI:https://doi.org/10.1039/C8ME00004B· OSTI ID:1463264

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Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science
Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry and Chemical Theory Center
Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science and Dept. of Chemistry and Chemical Theory Center

Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this work, we use molecular modeling to identify zeolite and zeotype frameworks that have the potential to be the next-generation solution for the separation of these C2 compounds. Using two different united-atom versions of the transferable potentials for phase equilibria (TraPPE) force field, the zeolitic structures in the database of the International Zeolite Association are screened for the separation of ethane and ethylene. A detailed analysis, with regards to accessibility of favorable sites and sensitivity to molecular models (also considering the explicit-hydrogen TraPPE model for ethane), is carried out on the top-performing structures. This study provides insights on the performance and limitations of molecular models for predicting mixture adsorption in zeolites.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Contributing Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Grant/Contract Number:: SC0008688; FG02–17ER16362; AC02-06CH11357

OSTI ID:: 1463264

Alternate ID(s):: OSTI ID: 1434156

Journal Information:: Molecular Systems Design & Engineering, Vol. 3, Issue 4; ISSN 2058-9689

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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