Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

Abstract Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They used as sorbents, chromatographic or membrane materials for separations, catalysts catalyst supports. Defined confinement effects lead to substantial deviations from bulk diffusion, nanoporous include crystalline microporous zeotypes metal–organic frameworks (MOFs), number semi-crystalline amorphous mesoporous solids, well hierarchically structured materials, containing both nanopores wider meso- macropores facilitate over macroscopic distances. The ranges pore sizes, shapes, topologies spanned by these represent considerable challenge predicting molecular diffusivities, but fundamental understanding also provides an opportunity guide design new increase performance limited processes. Remarkable progress synthesis increasingly allows designs be put into practice. Molecular simulation techniques have been conjunction with experimental measurements examine detail diffusion processes within provide insight free energy landscape navigated adsorbates, better understand nano-confinement effects. Pore network models, discrete particle models synthesis-mimicking atomistic allow tackle porous multiscale approaches benefit ever cheaper parallel computing higher resolution imaging. Here, we discuss synergistic combinations experiment showcase theoretical computational that successful guest providing insights. We outline developments needed enable more accurate predictions complex systems.