For all selected MOF structures, we have simulated CO 2 and N 2 molecular diffusion and adsorption uptake at representative pressure and temperature levels. The self-diffusion coefficient was calculated based on mean squared molecular displacement. The heat of adsorption was extracted from the adsorption isotherms by taking the dominant site of the best fit multi-site Langmuir model which is representative of adsorption affinity. In Figure , we plot the heat of adsorption for CO 2 and N 2 , colored by the CO 2 diffusion coefficient at T = 30 °C. We focus our analysis on the lower right region with regards to the parity line which contains promising capture materials candidates due to their comparatively higher CO 2 adsorption affinity. Among those structures, MOFs with a low CO 2 heat of adsorption, between 10 and 30 kJ/mol, tend to diffuse faster, D CO 2 µ ≳ 10 -9 m 2 /s. With increasing CO 2 heat of adsorption, the corresponding diffusion coefficient tends to decrease several orders of magnitude, due to the stronger binding affinity and/or smaller pore size. We note that the N 2 diffusion coefficient is usually 2-5 times larger, as shown in Figure .