Separation of Amyl Alcohol Isomers in ZIF-77

Rocio Bueno-Perez, Juan J. Gutiérrez-Sevillano, David Dubbeldam, Patrick J. Merkling, Sofia Calero

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2735-2738
Number of pages4
Issue number13
Publication statusPublished - 1 Sept 2015
Externally publishedYes


  • adsorption
  • amyl alcohols
  • molecular simulation
  • separation
  • zeolitic imidazolate frameworks


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