Computational screening and analysis of compatibility in mixed matrix membranes for enhanced gas separation

H Jang and J Kim, SEPARATION AND PURIFICATION TECHNOLOGY, 379, 134852 (2025).

DOI: 10.1016/j.seppur.2025.134852

Mixed matrix membranes (MMMs) have emerged as highly efficient solutions for gas separation distinguished by their superior permeability, selectivity, and processability. However, integrating inorganic fillers into polymers often introduces compatibility issues that can significantly deteriorate the overall membrane performance, particularly their selectivity. Therefore, addressing these compatibility issues is critical for developing highperformance membranes. Despite its importance, experimentally quantifying compatibility remains challenging and relatively underexplored. This study introduces a streamlined approach to effectively assess the compatibility of MMMs and identify optimal promising MOF-polymer combinations. Through MD simulations, we evaluated the compatibility of various MMMs and identified an optimal combination (VUNCEM@PIM-1), which exhibits superior compatibility characterized by 3.78 & Aring; void length. This finding is notable as PIM-1 is known for its poor compatibility with MOFs but has proved to be highly efficient due to its microporosity in gas separation membranes. This membrane is expected to achieve high permeability and selectivity for H2/CH4 separation by incorporating selective MOF and a microporous polymer matrix, with compatibility enhanced by optimized pairing, Additionally, we conducted an in-depth analysis of MMM compatibility and identified key factors in both MOFs and polymers that critically influence compatibility, offering insights on designing high-performance MMMs. We anticipate that this work will open new avenues for integrating compatibility considerations into the design of MMMs, significantly contributing to the development of high-performance membranes.

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