Simultaneous estimation of gas adsorption equilibria and kinetics of individual shaped adsorbents
File(s)acs.chemmater.2c01567.pdf (4.29 MB)
Published version
Author(s)
Azzan, Hassan
Rajagopalan, Ashwin Kumar
L'Hermitte, Anouk
Pini, Ronny
Petit, Camille
Type
Journal Article
Abstract
Shaped adsorbents (e.g., pellets, extrudates) are typically employed in several gas separation and sensing applications. The performance of these adsorbents is dictated by two key factors, their adsorption equilibrium capacity and kinetics. Often, adsorption equilibrium and textural properties are reported for materials. Adsorption kinetics are seldom presented due to the challenges associated with measuring them. The overarching goal of this work is to develop an approach to characterize the adsorption properties of individual shaped adsorbents with less than 100 mg of material. To this aim, we have developed an experimental dynamic sorption setup and complemented it with mathematical models, to describe the mass transport in the system. We embed these models into a derivative-free optimizer to predict model parameters for adsorption equilibrium and kinetics. We evaluate and independently validate the performance of our approach on three adsorbents that exhibit differences in their chemistry, synthesis, formulation, and textural properties. Further, we test the robustness of our mathematical framework using a digital twin. We show that the framework can rapidly (i.e., in a few hours) and quantitatively characterize adsorption properties at a milligram scale, making it suitable for the screening of novel porous materials.
Date Issued
2022-08-09
Date Acceptance
2022-07-15
Citation
Chemistry of Materials, 2022, 34 (15), pp.6671-6686
ISSN
0897-4756
Publisher
American Chemical Society
Start Page
6671
End Page
6686
Journal / Book Title
Chemistry of Materials
Volume
34
Issue
15
Copyright Statement
© 2022 The Authors. Published by American Chemical Society. This article is available open access under a CC-BY Attribution License (https://creativecommons.org/licenses/by/4.0/)
License URL
Identifier
https://pubs.acs.org/doi/10.1021/acs.chemmater.2c01567
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Materials Science, Multidisciplinary
Chemistry
Materials Science
POSTCOMBUSTION CO2 CAPTURE
VACUUM SWING ADSORPTION
03 Chemical Sciences
09 Engineering
Materials
Publication Status
Published
Date Publish Online
2022-07-27