The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N2 separations
File(s)
Published version
Author(s)
Type
Journal Article
Abstract
The separation of CO/N2 mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The complexity of a screening exercise for adsorption-based separations arises from the multitude of existing porous materials, including metal–organic frameworks. Besides, the multivariate nature of the performance criteria that needs to be considered when designing an optimal adsorbent and a separation process – i.e. an optimal material requires fulfillment of several criteria simultaneously – makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications.
Date Issued
2021-09-28
Date Acceptance
2021-08-08
Citation
Chemical Science, 2021, 12 (36), pp.12068-12081
ISSN
2041-6520
Publisher
The Royal Society of Chemistry
Start Page
12068
End Page
12081
Journal / Book Title
Chemical Science
Volume
12
Issue
36
Copyright Statement
© 2021 The Author(s). Published by the Royal Society of Chemistry. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000686802200001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
CAPTURE
CH4
Chemistry
Chemistry, Multidisciplinary
CO2
FLEXIBILITY
FORCE-FIELD
GASES
METAL-ORGANIC FRAMEWORKS
PACKING
Physical Sciences
Science & Technology
SITES
SWING ADSORPTION MODEL
Publication Status
Published
Date Publish Online
2021-08-11