First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

Abstract: We review part of our recent ab initio molecular dynamics study on the Ti-based Ziegler-Natta supported heterogeneous catalysis of α-olefins. The results for the insertion of ethylene in the metal-carbon bond are discussed as a fundamental textbook example of polymerization processes. C...

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Bibliographic Details
Main Authors: Michele Parrinello, Kiyoyuki Terakura, Mauro Boero
Format: Article
Language:English
Published: MDPI AG 2002-04-01
Series:International Journal of Molecular Sciences
Subjects:
ab initio
Blue Moon ensemble theory
density functional
molecular dynamics
Car-Parrinello
catalysis
polymerization
Online Access:http://www.mdpi.com/1422-0067/3/4/395/

Internet

http://www.mdpi.com/1422-0067/3/4/395/

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