In the present manuscript, a numerical sensitivity analysis is conducted on different physical parameters in order to assess the robustness of a 3D CFD simulation of adsorption process cycles. It is demonstrated that the effective thermal conductivity of the porous medium, the mass transfer coefficient, the column dead volumes, the equilibrium isotherm model choice, are all crucial parameters to model accurately adsorption kinematics and heat transfer through a packed porous bed using 3D CFD approach. Moreover, it is found that the initial condition imposed on the adsorbed phase at the start of a steady PSA cycle, is a crucial point to predict accurately the mass transfer and the displacement of the adsorption front in 3D CFD computations. (C) 2017 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.