Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dixoide capture (Q6703965)

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.