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MOF surface morphology governs interfacial pore architecture and CO₂ dynamics in mixed matrix membranes
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DOI：10.1039/D5SC04241K.png)
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Abstract
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Mixed matrix membranes (MMMs); which embed metal–organic frameworks (MOFs) within polymers; offer a promising platform for next-generation; energy-efficient separations. However; the nano-structuring of the MOF/polymer interface and its influence on the MMM performance remains poorly understood. Here; we uncover two fundamental design principles that bridge this gap enabled by an automated; graph theory enhanced molecular simulation platform. First; we demonstrate that MOF surface morphology; specifically its planarity and roughness; plays a decisive role in shaping the topology of the interfacial pore network; including its dimensionality; connectivity; and spatial organization. Second; we show that this pore topology critically governs interfacial CO₂ dynamics: highly interconnected and continuous networks facilitate efficient translational and rotational motion; whereas fragmented architectures severely limit molecular mobility. Beyond providing a deep molecular-level understanding; this work introduces a new design paradigm: deliberate tuning of MOF surface morphology emerges as a powerful strategy to control interfacial nanostructure and optimize gas dynamics. Together; these findings open an unexplored pathway for the rational design of high-performance MMMs for advancing energy-efficient separation technologies.
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