Issue 4, 2018

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

Abstract

Efficient separation of ethane and ethylene has been a long-standing challenge for the chemical industry. In this study, 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Jan 2018
Accepted
03 Apr 2018
First published
03 Apr 2018

Mol. Syst. Des. Eng., 2018,3, 619-626

Author version available

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

M. S. Shah, E. O. Fetisov, M. Tsapatsis and J. I. Siepmann, Mol. Syst. Des. Eng., 2018, 3, 619 DOI: 10.1039/C8ME00004B

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