Nonnegligible role of rigidity/flexibility for efficient CO2 separation in SILMs: A molecular dynamics simulation study

Abstract By conducting the molecular dynamic simulation, the behavioral mechanism of gas separation and transfer in SILMs was investigated, in which the response to environment was selected as the critical factor in the separation. In this study, the dissolution and separation systems were employed to conduct a comparative analysis, while two types of membrane were tested in rigid/flexible SILMs. This study reported that the flexibility contributed to the stable existence of CO2 in the dissolution systems and effectively improved the selectivity of CO2 in the separation systems. Flexible membranes could convert the main driving factors of separation, which was inconsistent with rigid membrane. Moreover, the externally applied forces were regulated from 0 to 8 kcal/mol-A, the environmental response with the optimal range of intensity of separation was generated. This study highlighted the effect of flexibility on gas separation at a molecular level, which might help facilitate the development of 2D-materials.