Selectivity and permeability of gas separation in SILMs: Effect of collapsed structure

In this work, the influence of the intramembrane structure of SILMs on gas separation was demonstrated by molecular dynamics simulations. The five morphological characteristics of separation membranes bring different separation effects. For the selection process, interfacial characteristics have a significant effect on the selectivity by the analysis of density and energy barrier. The difference in the blocking effect on CO2 is the key to the separation. For the permeation process, the analysis of free volume and interaction energy revealed that the residence time and penetration of gas molecules in membranes are sensitive to distribution characteristics of ionic liquids. Lastly, the interaction energy and pressure difference were analyzed to reveal the influence of the membrane structure on the persistence of separation and flow interruption. This work can provide theoretical support for the high efficiency control of membrane separation and the development of two-dimensional membrane materials.

Automated summary

The influence of the intramembrane structure of SILMs on gas separation was demonstrated by molecular dynamics simulations. The five morphological characteristics of separation membranes have different separation effects. Interfacial characteristics significantly affect selectivity during the selection process, while the difference in blocking effect on CO2 is key to the separation. The distribution characteristics of ionic liquids affect the residence time and penetration of gas molecules in membranes during the permeation process.