Title: Multi-scale Modeling of Adsorptive Separation Devices
Speaker: David Dubbeldam (UvA)
Time: Oct. 27, 2022, 10:00–11:00
Location: TU/e Flux 1.124 and online (MS Teams)
The separation of mixtures, including enrichment, concentration, purification, refining and isolation are of extreme importance to chemists and chemical engineers. Pressure swing adsorption (PSA) is a non-cryogenic gas separation technology that achieves very high purity. Generally, the PSA process uses two or more adsorbent columns to avoid system downtime during the adsorption and desorption processes. The frequency of regeneration is an important parameter in the efficiency of the PSA unit and is a function of the adsorbent material, the selectivity, and operating conditions. Using molecular simulations, we efficiency screen possible nanoporous materials for their performance in PSA processes.
Using several levels of modeling (i.e., multi-scale modeling), we can accurately evaluate the efficiency of adsorptive separations. Using classical simulation techniques (i.e., Monte Carlo), we can compute adsorption isotherms for the crystalline nanoporous materials used in the adsorbent column. The next step/level, is to fit (using Genetic Algorithms), an isotherm model to the isotherm data. The isotherm model, and a model for the mixture adsorption, go into the higher-level modeling of the breakthrough apparatus. Hence, I will cover a wide variety of the techniques used at each level, and how they connect to each other. I will demo the modeling using computer codes.