LAUSR

Abstract We present a generalized reaction-adsorption modeling and simulation (GRAMS) framework that captures both reaction and adsorption dynamics in columns with solid catalysts, porous adsorbents or both. It is based on a 1-dimensional, pseudo-homogeneous, non-isothermal, non-adiabatic and non-isobaric model that is extensively validated using experimental data from literature for different adsorption-reaction systems. For demonstrating the capabilities of the high-fidelity framework, simulations are performed for several configurations of a packed-column system containing (i) pure catalyst as in a fixed bed reactor, (ii) pure adsorbent as in a multi-step pressure swing adsorption (PSA) process, (iii) homogeneously-distributed uniform mixture of adsorbent and catalyst as in a cyclic sorption enhanced reaction process (SERP), and (iv) heterogeneously-compartmentalized adsorbent and catalyst as in a layered SERP. The model predictions show good agreement with experimental observations for sorption-enhanced steam methane reforming (SE-SMR), sorption-enhanced water gas shift reaction (SE-WGSR), PSA processes and conventional SMR. The framework is also used for evaluating the performance of a novel process with integrated SE-SMR and reverse water gas shift reaction (RWGSR) for direct natural-gas-to-syngas conversion. GRAMS is implemented such that it can be used for optimal design and intensification of novel, modular and multi-functional processes by combining multiple phenomena within a single unit.