dc.contributor.author | Subraveti, Sai Gokul | |
dc.contributor.author | Riboldi, Luca | |
dc.contributor.author | Xu, Hao | |
dc.contributor.author | Jooss, Yannick | |
dc.contributor.author | Roussanaly, Simon Nathanael | |
dc.contributor.author | Andersson, Leif Erik | |
dc.contributor.author | Anantharaman, Rahul | |
dc.date.accessioned | 2024-02-22T13:21:05Z | |
dc.date.available | 2024-02-22T13:21:05Z | |
dc.date.created | 2023-08-15T08:46:08Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Computer-aided chemical engineering. 2023, 52 3013-3018. | en_US |
dc.identifier.issn | 1570-7946 | |
dc.identifier.uri | https://hdl.handle.net/11250/3119400 | |
dc.description.abstract | The recent discovery of a multitude of hypothetical materials for CO2 capture applications necessitated the development of reliable computational models to aid the quest for better-performing sorbents. Given the computational challenges associated with existing detailed adsorption process design and optimization frameworks, two types of screening methodologies based on computationally inexpensive models, namely, data-driven and simplified physical models, have been proposed in the literature. This study compares these two screening methodologies for their effectiveness in identifying best-performing sorbents from a set of 369 metal-organic frameworks (MOFs). The results showed that almost 60% of the MOFs in the top 20 best-performing materials ranked by each of these approaches were found to be common. The validation of these results against detailed process simulation and optimization-based screening approach is currently underway. © 2023 Elsevier B.V. Author keywords adsorption; machine learning; metal-organic frameworks; modelling and optimization; post-combustion CO2 capture | en_US |
dc.description.abstract | How to accurately fast-track sorbent selection for post-combustion CO2 capture? A comparative assessment of data-driven and simplified physical models for screening sorbents | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Elsevier | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | How to accurately fast-track sorbent selection for post-combustion CO2 capture? A comparative assessment of data-driven and simplified physical models for screening sorbents | en_US |
dc.title.alternative | How to accurately fast-track sorbent selection for post-combustion CO2 capture? A comparative assessment of data-driven and simplified physical models for screening sorbents | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | acceptedVersion | en_US |
dc.rights.holder | The Authors hold the copyright to the Author Accepted Manuscript. Distributed under the terms of the Creative Commons Attribution License (CC BY 4.0) | en_US |
dc.source.pagenumber | 3013-3018 | en_US |
dc.source.volume | 52 | en_US |
dc.source.journal | Computer-aided chemical engineering | en_US |
dc.identifier.doi | 10.1016/B978-0-443-15274-0.50480-7 | |
dc.identifier.cristin | 2166943 | |
dc.relation.project | Norges forskningsråd: 294766 | en_US |
dc.relation.project | Norges forskningsråd: 299659 | en_US |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |