Visualizing Adsorption/Desorption Breakthroughs with CALF 20

In this presentation I analyze transient breakthroughs for adsorption/desorption cycles for CO2/H2O mixtures in CALF-20. The mixture adsorption equilibrium is described using the RAST/NRTL model.
All simulation details are provided in my paper.
Krishna, R.; van Baten, J. M. Highlighting the Technological Consequences of Thermodynamic Non-Idealities in Mixture Separations using Microporous Crystalline Adsorbents. Sep. Purif. Technol. 2025, 362, Part 2, 131757. doi.org/10.101....
For background theory on RAST please refer to my publications:
Krishna, R.; van Baten, J. M. How Reliable is the Real Adsorbed Solution Theory (RAST) for Estimating Ternary Mixture Equilibrium in Microporous Host Materials? Fluid Phase Equilib. 2025, 589, 114260. doi.org/10.101....
R. Krishna, J.M. Van Baten, Elucidating the Failure of the Ideal Adsorbed Solution Theory for CO2/H2O Mixture Adsorption in CALF-20, Sep. Purif. Technol. 352 (2025) 128269. (doi.org/10.101...)
Krishna, R.; van Baten, J. M. Non-Idealities in adsorption thermodynamics for CO2 capture from humid natural gas using CALF-20. Sep. Purif. Technol. 2025, 355, Part A, 129553. doi.org/10.101....
I model the intra-crystalline mixture diffusion in CALF-20 by employing the Maxwell-Stefan model as described in my papers:
Krishna, R. Fundamental Insights into Intra-Crystalline Diffusional Influences on Mixture Separations in Fixed Bed Adsorbers. Chem Bio Eng. 2024, 1, 53-66. doi.org/10.102....
Krishna, R. Synergistic and Antisynergistic Intracrystalline Diffusional Influences on Mixture Separations in Fixed Bed Adsorbers. Precision Chemistry 2023, 1, 83-93. doi.org/10.102....
Krishna, R. Diffusing Uphill with James Clerk Maxwell and Josef Stefan. Chem. Eng. Sci. 2019, 195, 851-880. doi.org/10.101....
I present video animations of the transient breakthroughs for both gas phase and crystal phase.
Watch also Transient Breakthrough Simulations on my TH-cam channel / @rajamanikrishna250