Breuza, Emanuele (2016) Computational and structural study of model and industrial Ziegler/Natta catalysts. [Tesi di dottorato]
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EBreuza_PhDthesis_complete.pdf Download (6MB) | Anteprima |
| Tipologia del documento: | Tesi di dottorato |
|---|---|
| Lingua: | English |
| Titolo: | Computational and structural study of model and industrial Ziegler/Natta catalysts |
| Autori: | Autore Email Breuza, Emanuele emanuele.breuza@unina.it |
| Data: | 31 Marzo 2016 |
| Numero di pagine: | 126 |
| Istituzione: | Università degli Studi di Napoli Federico II |
| Dipartimento: | 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 [non definito] |
| Data: | 31 Marzo 2016 |
| Numero di pagine: | 126 |
| Parole chiave: | Ziegler-Natta DFT cluster |
| Settori scientifico-disciplinari del MIUR: | Area 03 - Scienze chimiche > CHIM/03 - Chimica generale e inorganica |
| Depositato il: | 11 Apr 2016 17:03 |
| Ultima modifica: | 20 Mag 2017 01:00 |
| URI: | http://www.fedoa.unina.it/id/eprint/11070 |
Abstract
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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