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We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 ininterfacial systems composed of a polymer of intrinsic microporosity (PIM-1)and amorphous silica using grand canonical Monte Carlo (GCMC) and moleculardynamics (MD) simulations. We build model systems of mixed matrix membranes(MMMs) with PIM-1 chains sandwiched between silica surfaces. Gas adsorptionanalysis using GCMC simulations shows that gas molecules are preferentiallyadsorbed in microcavities distributed near silica surfaces, resulting in anincrease in the solubility coefficients of CO2, CH4, and N2 compared to bulkPIM-1. In contrast, diffusion coefficients obtained from MD simulations andthen calibrated using the dual-mode sorption model show different tendenciesdepending on gas species: CO2 diffusivity decreases in MMMs compared to PIM-1,whereas CH4 and N2 diffusivities increase. These differences are attributed tocompeting effects of silica surfaces: the emergence of larger pores as a resultof chain packing disruption, which enhances gas diffusion, and aquadrupole-dipole interaction between gas molecules and silica surface hydroxylgroups, which retards gas diffusion. The former has a greater impact on CH4 andN2 diffusivities, whereas the latter has a greater impact on CO2 diffusivitydue to the strong quadrupole-dipole interaction between CO2 and surfacehydroxyls. These findings add to our understanding of gas adsorption anddiffusion behaviors in the vicinity of PIM-1/silica interfaces, which areunobtainable in experimental studies.

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Gas Adsorption and Diffusion Behaviors in Interfacial Systems Composed  of a Polymer of Intrinsic Microporosity and Amorphous Silica: A Molecular  Simulation Study