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Abstract In this work, the development of a 3D discrete element method (DEM) modeling concept and application that can describe and explain the catalyst particle growth and fragmentation mechanism and follow the morphology developments is presented. The proposed unified modeling methodology is able to predict the expected particle morphology in terms of exact shape, size, and porosity, taking into account the major contributing effects, including reaction kinetics, thermodynamics as well as mechanical considerations. The developed DEM model is validated based on indicative particle morphology patterns as captured experimentally via the SEM technique, managing to qualitatively predict the observed particle morphology. These results indicate the potential of DEM approach in polymer reaction engineering (PRE), expanding the simulation capabilities and range of application.
Soleimani et al. (Thu,) studied this question.