Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers

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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.