Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal–Organic Frameworks

Using atomistic simulations, we studied the diffusion of n-hexane in a series of isoreticular hierarchical metal-organic frameworks (MOFs) NU-100x. Nonmonotonic diffusivity-loading relationships that depend on the pore sizes were observed, which can be explained by the spatial distribution of adsorbates at different loadings. For one of the MOFs in the series, NU-1000-M, the diffusivity-loading relationship is almost identical to the previously...