The objective of this study is the modeling and simulation of a novel process, consisting of a membrane reactor (MR)/adsorptive reactor (AR) sequence that intensifies equilibrium-limited reactions and associated separation processes. A comprehensive, multi-scale, multiphase, steady-state/dynamic, computational fluid dynamics (CFD)-based process model is developed, that quantifies the many underlying complex physicochemical phenomena occurring at the pellet, and reactor scales. Model simulations are then carried-out, to study the influence of the individual units’ operating and design parameters on overall system performance, and to better understand this simultaneous reaction/separation, steady-state/cyclic process. Finally, simulation-based optimization studies are then carried out to identify acceptable ranges for both operating and design parameters, so as to meet pre-defined process performance specifications.