Discrete element simulation of the dynamics of adsorbents in a radial flow reactor used for gas prepurification

Radial flow reactors (RFR) are used in thermal swing adsorption (TSA) processes for gas prepurification. The aim of this work is to show the validity of the discrete element method (DEM) to simulate the effect of thermal expansion and contraction cycles occurring in such processes on the packed bed of RFR reactors. Both mono-layered and bi-layered packed beds of adsorbents are investigated. A DEM-based model of a full-scale size unit was developed, the parameters of which were calibrated by means of particle-scale experimental measurements and simple auxiliary DEM simulations. The DEM-based model used is isothermal and the thermal expansion and contraction phenomena are modelled through the displacement of the inner and outer walls of the computational domain. First, the accuracy of this model is assessed using analytical values of the static wall pressure (i.e. with no wall motion) as well as experimental measurements of the dynamic wall pressure (i.e. with wall motion) of a bi-layered bed. Next, simulation results for a few process cycles in the case of a bi-layered packed bed indicates that little mixing occurs at the interface between the two types of adsorbents. To our knowledge, this is the first time that simulation is used to investigate the behavior of the packed bed of a RFR in a TSA process. The results obtained with the proposed model show that the DEM is a valuable tool for the investigation of such slow dynamical processes, provided a careful calibration is done.