Multi-Scale Modeling of a Partial Pressure Temperature Swing Adsorptive Reactor (PPTSAR) Process for the Water Gas Shift Reaction

In this work, a novel Partial Pressure Temperature Swing Adsorptive Reactor (PPTSAR) Process for the Water Gas Shift Reaction (WGSR) is proposed. The process is realized using a dynamic, multiscale CFD model. It couples the reactor and catalyst/adsorbent pellet domains at their respective scales to accurately model heat and mass transport phenomena occurring within each domain. The resulting multiscale model elucidates the dynamic behavior of the PPTSAR during start-up, adsorption/desorption cycles, as well as eventual long-term, periodic behavior. The use of two or more PPTSARs allows continuous modes of operation for the WGSR, enabling complete CO2 capture with simultaneous CO conversion greater than 95%.