New polymeric blend membranes for CO₂ separation were synthesized based on insights from molecular dynamics simulation. A molecular-level structure-property relationship in polymers of intrinsic microporosity (PIM) based blend membranes was investigated in detail computationally. Calculated local density profiles and energy of interaction of the blend membranes, composed of PIM-1 and various polyphosphazenes, showed that using the polyphosphazene with a higher concentration of ether side chains can improve the compatibility with PIM-1. Based on the findings of computational studies, blend membranes were experimentally fabricated from PIM-1 and polyphosphazenes with various polyether side chain concentrations. Polyether concentration in polyphosphazenes was correlated with the film properties and gas transport performance of the blend membranes. Blend membranes showed very high CO₂ permeability (3100-5300barrer) and improved CO₂/N₂ selectivity (24–28), outperforming all other PIM-based blend membranes reported to date. Moreover, the CO₂ permeability performance of the blend membranes was tested 566 h under real post-combustion flue gas from a coal-fired power plant, including CO₂, N₂, H₂O, O₂, SO_x and NO_x.

用于 CO _{2 的}新型聚合物混合膜分离是基于分子动力学模拟的见解合成的。通过计算详细研究了基于固有微孔 (PIM) 共混膜的聚合物的分子级结构-性能关系。计算出的由 PIM-1 和各种聚磷腈组成的共混膜的局部密度分布和相互作用能表明，使用具有更高浓度醚侧链的聚磷腈可以提高与 PIM-1 的相容性。基于计算研究的结果，共混膜是由 PIM-1 和具有各种聚醚侧链浓度的聚磷腈通过实验制造的。聚磷腈中的聚醚浓度与共混膜的薄膜特性和气体传输性能相关。混合膜显示出非常高的 CO₂渗透性 (3100-5300barrer) 和改进的 CO ₂ /N ₂选择性 (24-28)，优于迄今为止报道的所有其他基于 PIM 的混合膜。此外，共混膜的CO ₂渗透性能在燃煤电厂的真实燃烧后烟气中测试了566 h，包括CO ₂、N ₂、H ₂ O、O ₂、SO _x和NO _x。