A General Framework Linking Adsorbent Characterization and Process Simulation: Kinetics, Isotherms, and Adsorption Bed Modeling
Author(s)
Wu, Mengjiao
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Abstract
This dissertation presents an integrated framework that combines material characterization,
numerical modeling, data-driven analysis, and adsorption-bed simulation to evaluate novel
adsorbents for adsorption-based separation processes. A modeling approach was developed to
extract adsorption kinetic parameters directly from dynamic gravimetric and volumetric
experiments, eliminating restrictive assumptions of traditional analytical solutions and providing
accurate diffusivities and mass transfer coefficients across diverse materials. To incorporate
complex mixture adsorption behavior into process simulations, a symbolic regression method was
created to generate empirical gas mixture isotherm equations from discrete experimental or
molecular simulation data, with numerical stability filtering enabling reliable implementation
during adsorption bed modeling. These equations were successfully used in breakthrough
simulations to predict mixture adsorption dynamics in systems where classical models or IAST
are insufficient. An efficient adsorption bed simulation toolbox was further developed using
numerical quadrature for discrete isotherms, a high-order WENO scheme for breakthrough
modeling, and pre-generated isotherm grids with spline interpolation to eliminate repeated IAST
calculations and improve computational speed. The framework was demonstrated through a case
study on atmospheric water harvesting with LiCl-impregnated MIL-101 analogs, showing that
although higher salt loadings increase water uptake, LiCl induced mass transfer limitations slow
kinetics and constrain rapid cycling, while higher gas flow velocities partially mitigate these
effects. Overall, this work provides a flexible and computationally efficient pathway for translating
laboratory-scale adsorption measurements into process-level performance predictions.
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Date
2025-12
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Text
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Dissertation (PhD)