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Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents
[Image: see text] 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 textura...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367012/ https://www.ncbi.nlm.nih.gov/pubmed/35965891 http://dx.doi.org/10.1021/acs.chemmater.2c01567 |
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author | Azzan, Hassan Rajagopalan, Ashwin Kumar L’Hermitte, Anouk Pini, Ronny Petit, Camille |
author_facet | Azzan, Hassan Rajagopalan, Ashwin Kumar L’Hermitte, Anouk Pini, Ronny Petit, Camille |
author_sort | Azzan, Hassan |
collection | PubMed |
description | [Image: see text] 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. |
format | Online Article Text |
id | pubmed-9367012 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-93670122022-08-12 Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents Azzan, Hassan Rajagopalan, Ashwin Kumar L’Hermitte, Anouk Pini, Ronny Petit, Camille Chem Mater [Image: see text] 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. American Chemical Society 2022-07-27 2022-08-09 /pmc/articles/PMC9367012/ /pubmed/35965891 http://dx.doi.org/10.1021/acs.chemmater.2c01567 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Azzan, Hassan Rajagopalan, Ashwin Kumar L’Hermitte, Anouk Pini, Ronny Petit, Camille Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents |
title | Simultaneous
Estimation of Gas Adsorption Equilibria
and Kinetics of Individual Shaped Adsorbents |
title_full | Simultaneous
Estimation of Gas Adsorption Equilibria
and Kinetics of Individual Shaped Adsorbents |
title_fullStr | Simultaneous
Estimation of Gas Adsorption Equilibria
and Kinetics of Individual Shaped Adsorbents |
title_full_unstemmed | Simultaneous
Estimation of Gas Adsorption Equilibria
and Kinetics of Individual Shaped Adsorbents |
title_short | Simultaneous
Estimation of Gas Adsorption Equilibria
and Kinetics of Individual Shaped Adsorbents |
title_sort | simultaneous
estimation of gas adsorption equilibria
and kinetics of individual shaped adsorbents |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367012/ https://www.ncbi.nlm.nih.gov/pubmed/35965891 http://dx.doi.org/10.1021/acs.chemmater.2c01567 |
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