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
Lingua: English
Title: Computational and structural study of model and industrial Ziegler/Natta catalysts
Creators:
CreatorsEmail
Breuza, Emanueleemanuele.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:
nomeemail
Paduano, Luigiluigi.paduano@unina.it
Tutor:
nomeemail
Busico, VincenzoUNSPECIFIED
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
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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