Yeardley, A. orcid.org/0000-0001-7996-0589, Milton, R., Moghadam, P. orcid.org/0000-0002-1592-0139 et al. (2 more authors) (2022) Active subsets as a tool for structural characterisation and selection of metal-organic frameworks. Chemical Engineering Research and Design, 179. pp. 424-434. ISSN 0263-8762
Abstract
To date over 80000 metal-organic framework (MOF) structures have been synthesised and only ca. 3% of these have had their adsorption capabilities measured for storing oxygen alone. As such, in order to aid the process of producing top-performing MOFs for storing various gases, accurate methods to predict the deliverable capacity of MOFs that have their synthesis method already known is increasingly important. For this purpose, this paper develops a reduced order model (ROM) that can predict the deliverable capacity of synthesised MOFs irrespective to the storage gas across similar gases.
The ROM is constructed by identifying the Active Subspaces through a Sobol’ index-based global sensitivity analysis (GSA). The resulting Gaussian Process (GP) regression model efficiently predicts the deliverable capacity given a MOFs pore properties with this reduced dimensional space.
This approach was applied to a practical MOF exploration example by training a ROM with 2745 MOFs storing methane at 30 bar. The ROM was robustly tested and analysed before using it to predict the deliverable capacity of 82221 synthesised MOFs storing oxygen at 30 bar. To ensure validity in the exploration example, the predictions produced from the methane trained ROM were compared to a separate ROM trained using the same MOFs but storing oxygen gas. The methane trained ROM was found to be in agreement with the oxygen trained ROM, and was shown to be a viable tool to identify the top-performing MOF structures for oxygen storage.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 Published by Elsevier. This is an author produced version of a paper subsequently published in Chemical Engineering Research and Design. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
Keywords: | Metal-Organic Frameworks; Active Subspaces; Reduced Order Modelling; Gaussian Process; Sobol’ Indices; Gas Adsorption |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Chemical and Biological Engineering (Sheffield) |
Funding Information: | Funder Grant number Engineering and Physical Sciences Research Council 2122926 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 08 Feb 2022 16:04 |
Last Modified: | 24 Feb 2023 12:04 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/j.cherd.2022.01.045 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:183184 |