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Keywords:

  • adsorption;
  • alkane separation;
  • metal–organic frameworks;
  • molecular simulations;
  • ZIF-77
Thumbnail image of graphical abstract

A matter of degree: Separation of di-branched alkanes from their linear and mono-branched isomers is important in producing high-octane gasoline. Using computational techniques to screen a large variety of adsorbent materials (see scheme), ZIF-77 emerges as the best adsorbent. It has the unique ability to fractionate isomer mixtures according to the degree of branching.