Breuza, Emanuele (2016) Computational and structural study of model and industrial Ziegler/Natta catalysts. [Tesi di dottorato]
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| Item Type: | Tesi di dottorato |
|---|---|
| Resource language: | English |
| Title: | Computational and structural study of model and industrial Ziegler/Natta catalysts |
| Creators: | Creators Email Breuza, Emanuele emanuele.breuza@unina.it |
| Date: | 31 March 2016 |
| Number of Pages: | 126 |
| Institution: | Università degli Studi di Napoli Federico II |
| Department: | Scienze Chimiche |
| Scuola di dottorato: | Scienze chimiche |
| Dottorato: | Scienze chimiche |
| Ciclo di dottorato: | 28 |
| Coordinatore del Corso di dottorato: | nome email Paduano, Luigi luigi.paduano@unina.it |
| Tutor: | nome email Busico, Vincenzo UNSPECIFIED |
| Date: | 31 March 2016 |
| Number of Pages: | 126 |
| Keywords: | Ziegler-Natta DFT cluster |
| Settori scientifico-disciplinari del MIUR: | Area 03 - Scienze chimiche > CHIM/03 - Chimica generale e inorganica |
| Date Deposited: | 11 Apr 2016 17:03 |
| Last Modified: | 20 May 2017 01:00 |
| URI: | http://www.fedoa.unina.it/id/eprint/11070 |
Collection description
This dissertation focused on Quantum Mechanical simulation of heterogeneous Ziegler-Natta Catalysts (ZNCs) for the industrial production of isotactic polypropylene. More specifically, we achived new and more detailed answers about the nature of ZNCs using a new computational protocol called the Cluster DFT-D Modelling Approach, specifically designed to study heterogeneous systems with high degree of accuracy. This protocol was developed on the basis of experimental evidence and the use of state-of-the-art of the DFT methods. Main porpuse of this project is not to promote one specific model, but provide a methodology to reliably asses possible models with dimensions close to reality.
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