Ontology highlight
ABSTRACT:
SUBMITTER: Fan D
PROVIDER: S-EPMC11021538 | biostudies-literature | 2024 Apr
REPOSITORIES: biostudies-literature
Fan Dong D Naskar Supriyo S Maurin Guillaume G
Nature communications 20240416 1
CALF-20 was recently identified as a benchmark sorbent for CO<sub>2</sub> capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite temperatures within first-principles accuracy. Interestingly, CALF-20 was demo ...[more]