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
Author: Latour, T., 12 Oct 2012Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Jury), Lanners, S. (President), Champagne, B. (Jury) & Debras, G. (External person) (Jury)
Student 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
Author: Hansenne, C., 18 Jun 2010Supervisor: Vercauteren, D. (Supervisor), Lanners, S. (President), Leherte, L. (Jury), Vigneron, J. (Jury) & LHOST, O. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences