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.