We review part of our recent ab initio molecular dynamics study on the Ti-based Ziegler-Natta supported heterogeneous catalysis of α-olefins. The results for the insertion of ethylene in the metal-carbon bond are discussed as a fundamental textbook example of polymerization processes. Comparison with the few experimental data available has shown that simulation can reproduce activation barriers...

In this study, slurry polymerization kinetics of ethylene with TiCl4/Mg(OEt)2/AlR3 Ziegler-Natta catalysts in various conditions using the model of sum square error (SSE) (method I) and model of least square error (LSE) (Method II) was investigated. For this purpose the molecular weight distributions of the samples were deconvoluted to the minimum number of Flor...