Development of an Integrated Framework for Multiscale, Multiphase Modeling of Industrial Slurry‐Phase Reactors for Polyethylene Production

Abstract A framework based on the Monte Carlo/random‐pore polymeric flow model is proposed to simulate both single‐particle and continuous slurry reactor industrial polymerizations. The Sanchez–Lacombe equation of state describes the distributions of components in the different phases of these systems. The developed process model is applied to describe heterogeneously catalyzed polymerizations of ethylene in n ‐hexane diluent with or without 1‐hexene as a comonomer, but the proposed methodology is applicable to any ethylene/1‐olefin copolymerization in slurry reactors. In addition to the effects of catalyst particle size and reactor residence time distributions, the proposed hybrid model is used to investigate the impact of several catalyst characteristics under different process conditions on polymer yield and microstructure. Particular attention is paid to the catalyst fragmentation process and active center distribution through the particle. These simulations demonstrate the versatility and thoroughness of combining Monte Carlo simulation with single‐particle models to analyze and predict the behavior of commercial polyolefin reactors.