(560de) Optimized Kinetic Parameters of Metallocene Catalyzed Olefin Polymerization through Modelling and Simulation

Single-site catalysts are revolutionizing polyolefin production because they enable more precise control of the polymer molecular architecture, which in turn controls the physical properties of the polymer. The benefit of metallocene catalysts is that they allow the production of tailored macromolecules, leading to new products such as iso- and syndiotactic polypropylene or syndiotactic polystyrene. The enormous structural variety possible in single-site catalysts gives rise to the need for a quantitative method to design a catalyst system to achieve a desired molecular architecture of the polymer. Mathematical modelling of the polymerization process is a crucial step towards developing such understanding and affords opportunities for optimization. It can not only explain the important phenomena during polymerization qualitatively, but also predict the relationships between operating conditions and polymer properties quantitatively. Olefin polymerization kinetics have been investigated for a wide variety of homogeneous metallocene catalyst systems. Many experimental studies are focused on identifying the individual steps of the kinetic mechanism. However, only a few kinetic models have been validated using instantaneous reaction rate and molecular weight data. This work provides a detailed description of developing mathematical models and its validation using experimental data. The kinetic model was based on the key mechanistic steps of the coordination-insertion mechanism of single site metallocene olefin polymerization catalysts. The developed kinetic model is restricted to catalyst systems that undergo a bimolecular chain transfer reaction as the main termination event. Present work also provides a detailed account of different types of catalyst systems that can be used for metallocene catalyzed olefin polymerization process and their functioning.