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

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.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [1] ; ORCiD logo [3]
  1. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science
  2. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry and Chemical Theory Center
  3. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemical Engineering and Materials Science and Dept. of Chemistry and Chemical Theory Center
Publication Date:
Grant/Contract Number:
SC0008688; FG02–17ER16362; AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Molecular Systems Design & Engineering
Additional Journal Information:
Journal Volume: 3; Journal Issue: 4; Journal ID: ISSN 2058-9689
Publisher:
Royal Society of Chemistry
Research Org:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
Contributing Orgs:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING
OSTI Identifier:
1463264
Alternate Identifier(s):
OSTI ID: 1434156

Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, and Siepmann, J. Ilja. C2 adsorption in zeolites: in silico screening and sensitivity to molecular models. United States: N. p., Web. doi:10.1039/C8ME00004B.
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, & Siepmann, J. Ilja. C2 adsorption in zeolites: in silico screening and sensitivity to molecular models. United States. doi:10.1039/C8ME00004B.
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, and Siepmann, J. Ilja. 2018. "C2 adsorption in zeolites: in silico screening and sensitivity to molecular models". United States. doi:10.1039/C8ME00004B.
@article{osti_1463264,
title = {C2 adsorption in zeolites: in silico screening and sensitivity to molecular models},
author = {Shah, Mansi S. and Fetisov, Evgenii O. and Tsapatsis, Michael and Siepmann, J. Ilja},
abstractNote = {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.},
doi = {10.1039/C8ME00004B},
journal = {Molecular Systems Design & Engineering},
number = 4,
volume = 3,
place = {United States},
year = {2018},
month = {4}
}

Works referenced in this record:

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Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
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