Understanding diffusion in nanoporous materials

Can we predict diffusion behavior of molecules in confinement by looking at the match between the molecule and the structure of the confinement? This question has proven difficult to answer for many decades. As a case study, we use methane and a simple model of ellipsoids to arrive at a molecular picture that allows us to make a classification of pore topologies and to explain their diffusion behavior as a function of loading. Our model is surprisingly simple: regarding a structure as consisting of interconnected ellipsoids is enough to understand the full loading dependence.