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Separating Xylene Isomers by Commensurate Stacking of p ‐Xylene within Channels of MAF‐X8
Author(s) -
TorresKnoop Ariana,
Krishna Rajamani,
Dubbeldam David
Publication year - 2014
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.201402894
Subject(s) - stacking , xylene , chemistry , petrochemical , adsorption , o xylene , saturation (graph theory) , zeolite , selectivity , chemical engineering , toluene , organic chemistry , catalysis , mathematics , combinatorics , engineering
The development of energy‐efficient processes for selective separation of p ‐xylene from mixtures with its isomers is of vital importance in the petrochemical industries. Current industrial practice uses BaX zeolite that has high adsorption selectivity for p ‐xylene. Finding para ‐selective structures is challenging. With state‐of‐the‐art simulation methodologies we systematically screened a wide variety of zeolites and metal–organic frameworks (MOFs). Our investigations highlight the crucial importance of the channel dimension on the separation. MAF‐X8 is particularly noteworthy because the channel dimensions and geometry allow “commensurate stacking” which we exploit as a separation mechanism at saturation conditions. Due to a significantly improved capacity compared to BaX, the cycle times for p ‐xylene with MAF‐X8 are found to be about a factor of 4.5 longer. This is expected to result in significant process improvements.