A conceptual multilevel approach to polyolefin reaction engineering

Abstract

This 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 be implicitly included, 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.

Multiscale modelling of multizone gas phase propylene (co)polymerization reactors—A comprehensive review

“…This last point is discussed in detail in a companion paper by Soares and McKenna in the current issue of this journal. [ 41 ]…”

“…This last point is discussed in detail in a companion paper by Soares and McKenna in the current issue of this journal. [41] effective thermal conductivity of the particle (J m À1 K À1 s À1 ) k ij binary interaction parameter between component i and j k ij rate constant for initiation with monomer j (m 3 mol À1 s À1 ) k pij rate constant for propagation between active site of type i (ending with monomer i) and monomer j (m 3 mol À1 s À1 ) k tH,j rate constant for chain transfer of active sites of type j to hydrogen (m 3/2 mol À1/2 s À1 ) k d,j rate constant of spontaneous deactivation of active site of type j (s À1 ) k d,T rate constant of thermal deactivation of a vacant site (m 3 mol À1 s À1 ) k dor,j rate constant of dormant site formation to a live polymer chain of type j (m…”

“…Soares and McKenna [ 41 ] proposed up to seven potential levels of complexity for the study of olefin polymerization reactors. Zhu et al [ 42 ] developed a multiscale model to describe the particle behaviour in propylene polymerization in an FBR.…”

Issue Highlights

“…We will argue that the proposed mathematical modelling levels can assist us with deciding which levels to include and which ones to exclude when we develop simulation packages to describe olefin polymerization processes. [ 3 ]…”

“…We will argue that the proposed mathematical modelling levels can assist us with deciding which levels to include and which ones to exclude when we develop simulation packages to describe olefin polymerization processes. [3] Enhanced properties of polylactide/polyamide 11 blends by reactive compatibilization Zeinab Mousavi, Marie-Claude Heuzey, Jed Randall, Pierre J. Carreau Reactive compatibilization of polylactide (PLA)/polyamide 11 (PA11) blends (75/25 wt.%) was carried out using an epoxy-based chain extender, Joncryl® ADR 4468. Due to the better reactivity of the chain extender towards PLA compared to PA11, preparing the blends using the epoxy-modified PA11 resulted in an enhanced compatibilization with a major reduction of the size of the dispersed PA11 droplets and larger complex viscosity and storage modulus values in the compatibilized blend.…”