Diffusion and adsorption of CO 2 /N 2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO 2 and that for the pure N 2 but closer to that of N 2 which is lower. Due to the stronger dependence of CO 2 adsorption upon the temperature in comparison with N 2 , the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.
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