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.
| Status | Finished |
|---|---|
| Effective start/end date | 1/06/94 → 31/08/08 |
Keywords
- quantum mechanics
- electro-donnors
- Ziegler Natta catalysis
- transition metals
- metallocenes
- molecular mechanics
- polypropylene
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Student theses
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Deciphering stereocontrol of propylene polymerization with CMe2[Flu-Mu-3-SiMe3-Cp]ZrCl2 ansa-metallocene using chemoinformatics and meta-heuristics
Latour, T. (Author)Vercauteren, D. (Supervisor), Leherte, L. (Jury), Lanners, S. (President), Champagne, B. (Jury) & Debras, G. (Jury), 12 Oct 2012Student thesis: Doc types › Doctor of Sciences
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Etudes théoriques et expérimentales des propriétés physico-chimiques d'électro-donneurs externes intervenant dans la polymérisation isotactique du propylène
Hansenne, C. (Author)Vercauteren, D. (Supervisor), Lanners, S. (President), Leherte, L. (Jury), Vigneron, J.-P. (Jury) & LHOST, O. (Jury), 18 Jun 2010Student thesis: Doc types › Doctor of Sciences