Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 36, 2018
Previous Article Next Article

Quantitative structure–property relationship approach to predicting xylene separation with diverse exchanged faujasites

Author affiliations

Abstract

Streamlining the xylene separation process on faujasites is a promising way to design innovative adsorbents for this application. For this purpose, we present herein an original quantitative structure–property relationship (QSPR) approach. It deals with the development of a multi-linear predictive model correlating the separation properties with a set of structural descriptors for the adsorbents. The implementation of such an approach makes it necessary to (i) set an appropriate design of experiment (DOE), (ii) prepare an adsorbent database, (iii) test the adsorbent database for xylene separation and (iv) compute a set of relevant descriptors. The selected descriptors essentially characterize the nature of the confinement in the faujasite supercage, i.e., the size of the cations localized in adsorption sites II, as well as the occupancy ratio of both adsorption sites II and III. Two different statistical methods were applied to develop a structure–property relationship model linking experimental selectivity and the set of descriptors. A multiple linear regression model enables the prediction of para/meta-xylene selectivity with a correlation coefficient R2 of 0.78, while a linear discriminant analysis predicts the assignment of the adsorbents to four identified classes with a total prediction percentage of 76%.

Graphical abstract: Quantitative structure–property relationship approach to predicting xylene separation with diverse exchanged faujasites

Back to tab navigation

Supplementary files

Article information


Submitted
26 Jun 2018
Accepted
28 Aug 2018
First published
28 Aug 2018

Phys. Chem. Chem. Phys., 2018,20, 23773-23782
Article type
Paper

Quantitative structure–property relationship approach to predicting xylene separation with diverse exchanged faujasites

Y. Khabzina, C. Laroche, J. Pérez-Pellitero and D. Farrusseng, Phys. Chem. Chem. Phys., 2018, 20, 23773
DOI: 10.1039/C8CP04042G

Social activity

Search articles by author

Spotlight

Advertisements