Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dixoide capture
DOI10.5281/zenodo.13948294Zenodo13948294MaRDI QIDQ6703965FDOQ6703965
Dataset published at Zenodo repository.
Binquan Luan, Anantha Sundaram, Jayashree Kalyanaraman, Rodrigo F. Neumann, Mathias Steiner, Ashish B. Mhadeshwar, Yogesh V. Joshi, Felipe Lopes Oliveira
Publication date: 17 October 2024
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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