Breuza, Emanuele
(2016)
Computational and structural study of model and industrial Ziegler/Natta catalysts.
[Tesi di dottorato]
| Item Type: |
Tesi di dottorato
|
| Lingua: |
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 |
| Uncontrolled Keywords: |
Ziegler-Natta DFT cluster |
| Settori scientifico-disciplinari del MIUR: |
Area 03 - Scienze chimiche > CHIM/03 - Chimica generale e inorganica |
[error in script]
[error in script]
| Date Deposited: |
11 Apr 2016 17:03 |
| Last Modified: |
20 May 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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