Ab-initio gas separation using MOFs published in JPCC

I am happy to share my work on adsorptive gas separation during my ~1-year post-PhD stay at HU Berlin in 2018. Gas-separation technologies have many implications for producing green energy. Ideal adsorption solution theory (IAST) is the standard procedure to describe the multi-component adsorption equilibrium in process-level modeling of a separation plant. Using a coarse-grained ab-initio Lattice-GCMC simulation approach I developed during my Ph.D., we showed that for a heterogeneous metal-organic framework surface, IAST incorrectly predicts what should be the most suitable process for separating a gas mixture. This exhibits an urgent need of developing an improved co-adsorption model for the computer-aided design of gas separation plants in the chemical industry. If you areinterested please check out our recent paper: J. Phys. Chem. C 2023, 127, 13317.