Separation of Amyl Alcohol Isomers in ZIF-77

The separation of pentanol isomer mixtures is shown to be very efficient using the nanoporous adsorbent zeolitic imidazolate framework ZIF‐77. Through molecular simulations, we demonstrate that this material achieves a complete separation of linear from monobranched—and these from dibranched—isomers. Remarkably, the adsorption and diffusion behaviors follow the same decreasing trend, produced by the channel size of ZIF‐77 and the guest shape. This separation based on molecular branching applies to alkanes and alcohols and promises to encompass numerous other functional groups. Separation based on molecular branching: ZIF‐77 is a promising candidate for the separation of mixtures of amyl alcohols and other compounds, according to the shape of the molecules, as demonstrated by a molecular simulation study of the adsorption and diffusion of these molecules.