Theoretical study of Ziegler-Natta catalysts for isotactic polymerization of propylene

Project: PHD

Project Details

Description

Classical simulation methods (Molecular Mechanics and Statistics), quantum simulation methods (ab initio and semi-empirical), as well as hybrid methods such as Cluster Embedding are used for the theoretical study of pre-catalysts - including the influence of electro-donors - for alpha-olefin polymerization. The study is mainly oriented towards the structural and electronic modelling of the pre-catalysts which lead to the best isoselectivity rate in propylene polymerization.
StatusFinished
Effective start/end date1/06/9431/08/08

Keywords

  • quantum mechanics
  • electro-donnors
  • Ziegler Natta catalysis
  • transition metals
  • metallocenes
  • molecular mechanics
  • polypropylene