A conceptual multilevel approach to polyolefin reaction engineering

Abstract

AbstractThis article gives a wide overview of different types of mathematical models that can be used to describe the polymerization of linear olefins with coordination catalysts. We expanded the conventional classification of mathematical models into micro‐, meso‐, and macroscale, to include seven modelling levels: catalysis, polymerization kinetics, thermodynamic equilibrium, particle transport phenomena, particle interactions, reactor fluid dynamics, and reactor residence time distribution. Some of these levels may coexist at the same scale, but they are better treated separately because they make use of distinct modelling approaches. How complex the models in each level need to be, as well as how many modelling levels should beimplicitlyincluded, depends on the type of application intended for the simulations. In this paper, we will argue that the proposed levels of mathematical modelling not only bring to our attention the complexity behind the simulation of laboratory‐ and industrial‐scale olefin polymerization reactors but are also useful conceptual tools to assist us to decide which levels to include and which ones to exclude when we develop simulation packages to describe olefin polymerization processes.