Dr. David Dubbeldam, Prof. Dr. Rajamani Krishna, Prof. Dr. Sofía Calero and Dr. Ahmet Özgür Yazaydın Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers Angewandte Chemie International Edition 51
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.
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