Calculation of Kinetic Parameters and Active Sites Concentration for a New Multiple Site Model in Bulk Propylene Polymerization with the MgCl -Supported Ziegler-Natta Catalyst Using the Genetic Algorithm Method

Abstract

A comprehensive triple-site-model was studied. This model was based on the new molecular dynamics outcomes obtained from the researchers on the different active sites that exist on the heterogeneous Ziegler-Natta catalyst. The model was composed of high-isospecific site (IS), low-isospecific site (IS), and aspecific site (AS). A transformation occurred on the high isotactic site and a second isotactic site was generated, as the low-isospecific site. The model is able to predict experimental results of bulk propylene polymerization with great accuracy. Moreover, the kinetic parameters and constants for each individual site has an Arrhenius type behavior. These parameters were determined using genetic algorithm adaptation method. The concentration of each type of sites, the isotactic and atactic fraction were determined during the polymerization, per unit mass of catalyst. A very good agreement was found in between the model and reported experimental results.