TY - JOUR
T1 - Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents
AU - Azzan, Hassan
AU - Rajagopalan, Ashwin Kumar
AU - L’Hermitte, Anouk
AU - Pini, Ronny
AU - Petit, Camille
N1 - Funding Information:
H.A. acknowledges funding through a donation to the Department of Chemical Engineering, Imperial College London, by Mr. Mark Richardson. A.K.R. is thankful to the Swiss National Science Foundation for their financial support (Project Number 191875). A.L. acknowledges funding from the bp International Centre for Advanced Materials (bp-ICAM) and the Engineering and Physical Sciences Research Council (EPSRC) through the CDT in Advanced Characterisation of Materials (2018 NPIF Grant EP/S515085/1). The authors would like to thank Ms. Patricia Carry from the Analytical Services Laboratory in the Department of Chemical Engineering at Imperial College London for assisting with the MIP measurements.
Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/8/9
Y1 - 2022/8/9
N2 - 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.
AB - 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.
U2 - 10.1021/acs.chemmater.2c01567
DO - 10.1021/acs.chemmater.2c01567
M3 - Article
C2 - 35965891
VL - 34
SP - 6671
EP - 6686
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 15
ER -