skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

Selective zeolitic frameworks for adsorptive separation of ethane and ethylene are identified using molecular modeling with improved force fields.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]
  1. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, USA
  2. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, USA
  3. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, USA, Department of Chemistry and Chemical Theory Center
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1434156
Grant/Contract Number:
AC02-06CH11357; FG02–17ER16362
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Molecular Systems Design & Engineering
Additional Journal Information:
Related Information: CHORUS Timestamp: 2018-04-20 04:59:19; Journal ID: ISSN 2058-9689
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

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 Kingdom: N. p., 2018. 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 Kingdom. doi:10.1039/C8ME00004B.
Shah, Mansi S., Fetisov, Evgenii O., Tsapatsis, Michael, and Siepmann, J. Ilja. Mon . "C2 adsorption in zeolites: in silico screening and sensitivity to molecular models". United Kingdom. doi:10.1039/C8ME00004B.
@article{osti_1434156,
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 = {Selective zeolitic frameworks for adsorptive separation of ethane and ethylene are identified using molecular modeling with improved force fields.},
doi = {10.1039/C8ME00004B},
journal = {Molecular Systems Design & Engineering},
number = ,
volume = ,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on April 3, 2019
Publisher's Accepted Manuscript

Save / Share: