Iranian Chemical Engineering Journal

Iranian Chemical Engineering Journal

Dynamic modeling of fixed bed bicomponent CO₂/N₂ adsorption with CALF-20 adsorbent

Document Type : Original Article

Authors
1 Chemical Engineering, Iran University of Science and Technology
2 Iran University of Science and Technology
10.22034/ijche.2026.573858.1585
Abstract
In this study, dynamic modeling of two-component adsorption of CO2 / N2 in a fixed bed column with a CALF-20 metal-organic framework is presented. The process was modeled under isothermal conditions at 25°C and 1 bar pressure with different input compositions. Mass transfer kinetics were described using the linear driving force (LDF) model. The multicomponent adsorption equilibrium was calculated based on single-component isotherms using the ideal solute adsorption theory (IAST). Partial differential equations were solved using upstream finite difference method using the third-order Runge-Kutta method. The grid independence study showed that 100 axial nodes and a time step of 0.01 s provide acceptable results with an error of less than 1%. The model was validated with experimental penetration data and the average deviation was observed to be less than 5%. Key performance indicators including working capacity (2.24 mol/kg), dynamic selectivity (about 320), bed efficiency (3.95%), unused bed length (1.49 cm) and mass transfer zone length (2.32 cm) were calculated. The results show that CALF-20 has high selectivity and capacity in CO₂ separation from N₂-rich streams. The developed model can be used as an initial step in the conceptual design of industrial units by adding a thermal model and investigating PSA/TSA cycles.
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Articles in Press, Accepted Manuscript
Available Online from 08 July 2026