BibTex format
@article{Rampal:2021:10.1039/d1sc01588e,
author = {Rampal, N and Ajenifuja, A and Tao, A and Balzer, C and Cummings, MS and Evans, A and Bueno-Perez, R and Law, DJ and Bolton, LW and Petit, C and Siperstein, F and Attfield, MP and Jobson, M and Moghadam, PZ and Fairen-Jimenez, D},
doi = {10.1039/d1sc01588e},
journal = {Chemical Science},
pages = {12068--12081},
title = {The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N2 separations},
url = {http://dx.doi.org/10.1039/d1sc01588e},
volume = {12},
year = {2021}
}
RIS format (EndNote, RefMan)
TY - JOUR
AB - 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.
AU - Rampal,N
AU - Ajenifuja,A
AU - Tao,A
AU - Balzer,C
AU - Cummings,MS
AU - Evans,A
AU - Bueno-Perez,R
AU - Law,DJ
AU - Bolton,LW
AU - Petit,C
AU - Siperstein,F
AU - Attfield,MP
AU - Jobson,M
AU - Moghadam,PZ
AU - Fairen-Jimenez,D
DO - 10.1039/d1sc01588e
EP - 12081
PY - 2021///
SN - 2041-6520
SP - 12068
TI - The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N2 separations
T2 - Chemical Science
UR - http://dx.doi.org/10.1039/d1sc01588e
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000686802200001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
UR - https://pubs.rsc.org/en/content/articlelanding/2021/sc/d1sc01588e
UR - http://hdl.handle.net/10044/1/115919
VL - 12
ER -