For quantifying the effect, we have compared the simulated TSA process performance obtained by using an effective mass transfer coefficient for all structures, as well as by calculating for each of the 982 MOFs in the selection a structure-dependent mass transfer coefficients accounting for molecular-scale diffusion dynamics. While pellet properties of representative MOFs have previously been used as decision variables for optimizing macro-pore mass transfer in vacuum-swing adsorption , we have focused in our work on microscopic diffusivity in crystallites, mainly due to the pore size distribution of the MOF candidates under study.