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

David Dubbeldam, Rajamani Krishna, Sofía Calero, Ahmet Özgür Yazaydin

Research output: Contribution to journalArticleAcademicpeer-review

80 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)11867-11871
Number of pages5
JournalAngewandte Chemie - International Edition
Volume51
Issue number47
DOIs
Publication statusPublished - 19 Nov 2012
Externally publishedYes

Keywords

  • adsorption
  • alkane separation
  • metal-organic frameworks
  • molecular simulations
  • ZIF-77

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