Molecular dynamics study of propylene polymerization on Ziegler-Natta catalyst

Heterogeneous Ziegler-Natta catalyst is widely used for the commercial production of the polypropylene. Attempt to understand the Ziegler-Natta catalyst system have continued by means of several experimental or calculation methods from the early stage to today. The nature of the active site or polymerization reaction over Ziegler-Natta catalyst is not yet clear. This is mainly because of the complexity of this catalyst system. Under these circumstances, we studied the Ziegler-Natta catalyst model by molecular dynamics simulation (MD). In this study, we examined the behavior of the polymer chain bonded to titanium species on MgCl₂ surfaces by MD simulation.