Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure.

ABSTRACT: In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed that the highest loading was achieved for SO₂ and Cl₂, while the lowest loading was found for F₂ molecules. The analysis of interaction energies indicated that SO₂ molecules were able to form the strongest adsorbent-adsorbate interactions and had a tight molecular packing due to their polarity and angular structure. Additionally, Cl₂ gas was found to be highly adsorbed due to its large van der Waals surface and strong chemical affinity in CA

SUBMITTER: Borzehandani MY 

PROVIDER: S-EPMC9921038 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature