Water Adsorption within PIM-1 Polymer and CAU-23 MOF Material from Osmotic Molecular Dynamics Simulations. - Archive ouverte HAL
Article Dans Une Revue MRS Advances Année : 2024

Water Adsorption within PIM-1 Polymer and CAU-23 MOF Material from Osmotic Molecular Dynamics Simulations.

Résumé

In the context of post-combustion carbon dioxide capture, the existence of the Metal- Organic Framework (MOF) transparency effect, which can enhance carbon dioxide uptake under humid conditions, was recently demonstrated. It is there- fore essential to first determine the water adsorption capacity within the MOF. In this work, the CAU-23 MOF material, which appears to possess the main chem- ical and structural characteristics necessary for MOF transparency to occur, was considered. Additionally, Mixed Matrix Membrane (MMM) are now considered on an industrial scale for shaping purposes. Among polymers, the intrinsically microporous polymer PIM-1 has shown interesting adhesion properties with MOF surfaces. Thus, before investigating what happens within the MMM, we aim to examine the water adsorption within the bulk CAU-23 and PIM-1 materials using the recently developed osmotic molecular dynamics simulations. These prelimi- nary results show that CAU-23 could be a promising material for enhancing the MOF’s transparency and increasing CO2 uptake.
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hal-04801072 , version 1 (25-11-2024)

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Simon Hoellard, Ayman Kanaan, Aziz Ghoufi. Water Adsorption within PIM-1 Polymer and CAU-23 MOF Material from Osmotic Molecular Dynamics Simulations.. MRS Advances, 2024, ⟨10.1557/s43580-024-01014-9⟩. ⟨hal-04801072⟩
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