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.
Downloads per month over past year
Actions (login required)
 |
View Item |