A Connected Computational Framework for Adsorption Modelling: From Equilibrium Characterisation to Topology-Agnostic PSA/VSA Simulation

Separating gas mixtures is essential for clean hydrogen production, carbon dioxide capture, and gas purification, but remains one of the most energy-intensive operations in the chemical industry. Pressure swing adsorption offers a promising alternative by using solid materials that selectively capture gases at high pressure and release them upon depressurisation. Predicting these processes requires models that connect equilibrium adsorption behaviour, gas transport through packed columns, and full cyclic operation. This thesis develops transparent computational methods that link these levels, quantify how uncertainty propagates through the modelling chain, and allow a wide range of adsorption cycle configurations to be explored within a unified framework.