CO2 Separation of Membranes Consisting of Mxene/ILs with X: A Perspective from Molecular Dynamics Simulation

Abstract Based on the molecular dynamic simulation, this study examined the behavioral mechanism of gas separation and transfer in SILMs. For the gas separation, the critical factor was set as the response to functional groups. In this study, the [Bmim][Tf2N]/Mxene-OH, -O and -F systems were applied for a comparative analysis, while the effects of width and additives on nanoslits were examined. As reported from this study, the functional groups indirectly affected the existence and selectivity of CO2 in separation systems, whereas they controlled the distribution of IL. The increase in the nanoslits width reduced the effect of functional groups on the migration of gas molecules. Moreover, the complex structure within the liquid membrane contributed to the stable existence of CO2 by adding graphene nanosheets. The present study highlighted the effect of flexibility on gas separation at a molecular level, which might help optimize the development of 2D-materials.