3 成分からなるCO₂ 分離Mixed Matrix Membrane の 設計への分子シミュレーションの適用

Mixed matrix membranes (MMMs) combine a polymeric matrix and a filler to upgrade the gas separation performance. Various new adsorbents including metal organic frameworks (MOFs) have been reported that can be used as a filler to improve the CO2 perm–selectivity of membranes. Combining ionic liquids (ILs) to the polymer– MOF matrix further improved the membrane performance. However, considering variables such as IL chemistry, degree of loading and preparation protocol, multiple combinations can be considered. Molecular simulation gives insights of the membrane structure and the transport mechanism and might be a tool to design MMMs. This work presents the effective description and assessment of these three–component membranes for CO2 separation, combining experimental data and molecular simulations.