High-throughput computational screening of metal–organic frameworks with topological diversity for hexane isomer separations
Author:
Affiliation:
1. School of Chemistry
2. Chemical Engineering & Life Sciences
3. Wuhan University of Technology
4. Wuhan 430070
5. P. R. China
Abstract
A large-scale computational screening of 13 512 MOFs with topological diversity was carried out to search the optimal candidates for the simultaneous separation of two dimethyl butanes from the quinary equimolar mixture of hexane isomers.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07527A
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