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Computer‐Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers
Author(s) -
Dubbeldam David,
Krishna Rajamani,
Calero Sofía,
Yazaydın Ahmet Özgür
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201205040
Subject(s) - nanoporous , alkane , branching (polymer chemistry) , adsorption , octane , gasoline , chemistry , chemical engineering , hydrocarbon , organic chemistry , chromatography , materials science , engineering
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.