Published October 17, 2024
| Version v1
Dataset
Open
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dioxide capture
Authors/Creators
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1.
IBM Research - Brazil
- 2. ExxonMobil Technology and Engineering Company
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3.
IBM Research - Thomas J. Watson Research Center
Description
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”.
Files
Diffusion-MOF-Screening.zip
Additional details
Identifiers
Related works
- Is described by
- Journal article: 10.1038/s41467-026-73904-5 (DOI)
References
- Neumann Barros Ferreira, R., Joshi, Y.V., Oliveira, F.L. et al. Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture. Nat Commun (2026). https://doi.org/10.1038/s41467-026-73904-5