Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dixoide capture (Q6703965)
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Dataset published at Zenodo repository.
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| English | Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dixoide capture |
Dataset published at Zenodo repository. |
Statements
This data set contains the process-level performance ranking of 982 metal-organic frameworks (MOF) which were down-selected from 10,143 structures contained in the puplic CoRE MOF 2019 data set. To rankorder MOFs for application in post-combustion carbon dioxide capture, we have used a computational workflow that combines active-learning based structure selection, molecular-level modeling, and process-level optimization. A detailed description of the repository content is provided in the README file which is included in the zip archive Diffusion-MOF-Screening.zip.
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17 October 2024
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