Molecular modeling investigation of the fundamental structural parameters of polymers of intrinsic microporosity for the design of tailor-made ultra-permeable and highly selective gas separation membranes

Towards enhanced CO 2 selectivity of the PIM-1 membrane by blending with polyethylene glycol

“…An interesting result is that the CH 4 permeability is lower than that of N 2 in the blended membranes, which is in direct opposite to that obtained in the pure PIM-1 membrane (see Fig.8-a), in spite of the fact that both the PEG and PIM-1 segments can dissolve CH 4 more easier than N 2 with the help of polar group [27,35]. This could have resulted from the fact that the big cavities of free volume decreased in the blended membranes as shown by the XRD studies.…”

Imide-Based Polymers of Intrinsic Microporosity: Probing the Microstructure in Relation to CO2 Sorption Characteristics

“…The selected diamine molecules were utilized to produce six different polymers, of which five are novel structures with one polymer previously published elsewhere and synthesized herewith for comparison purposes. On the basis of our previous computational investigation for a similar family of PIMs, , the aromatic diamines utilized here were carefully selected to provide a wide range of conformational behaviors in the targeted PIMs. In this report, we opted to conduct a systematic, computational-guided, experimental investigation of the interplaying structure–function relationships that determine the overall gas sorption characteristics of the selected family of PIMs.…”

“…In this regard, five novel tailored PIMs were synthesized and tested for their ability and selectivity to capture and store carbon dioxide gas. The design of the PIMs presented here is inspired from a computational chemical investigation conducted earlier. , The synthesis of different polymers is accompanied by complete characterization of their chemical structure by Fourier transform infrared (FTIR) spectroscopy, nuclear magnetic resonance (NMR), and elemental analysis, with the achieved molecular weights and the degree of polymerization determined using gel permeation chromatography (GPC). Gas sorption analyses were utilized to investigate the microporosity and CO 2 gas sorption capacity and affinity for the constructed PIMs.…”

Modeling Amorphous Microporous Polymers for CO2Capture and Separations

“…307,308,433,434 Further, arbitrary molecular models can be created by modifying structures, such as increasing the size of backbone elements or eliminating charges, to study the effect of specific features. 310,435 When computational screening is applied to a family of structures, important design principles for microporous materials can be determined. High-throughput computational screening methods have been shown to quickly evaluate hundreds, or even hundreds of thousands, of ordered materials simultaneously.…”

“…These promising experimental results have prompted several molecular simulation works for PIMs with Troger's base units. 312,313,476−479 Similar approaches have also been used to construct and evaluate several other PIM variants, such as polyimides-based PIMs (PIM−PIs) 312,435,480 and triptycenebased PIMs. 312,476 The effects of spiro-centers and backbone modifications, such as functionalization or substitutions of various functional groups and heteroatoms, on CO 2 capture and separations performance have also been investigated.…”