Int. J. Mol. Sci. 2002, 3(4), 395-406; doi:10.3390/i3040395
Article

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

1 Reserach Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (RICS-AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan 2 Joint Research Center for Atom Technology (JRCAT-AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305- 8562 Japan 3 Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan 4 Swiss Center for Scientific Computing (CSCS), via Cantonale, Galleria 2, CH-6928 Manno, Switzerland and ETH Hönggerberg HCI, CH-8093 Zurich, Switzerland
* Author to whom correspondence should be addressed.
Received: 25 September 2001; Accepted: 7 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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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. Comparison with the few experimental data available has shown that simulation can reproduce activation barriers and the overall energetics of the reaction with sufficient accuracy. This puts these quantum dynamical simulations in a new perspective as a virtual laboratory where the microscopic picture of the catalysis, which represents an important issue that still escapes experimental probes, can be observed and understood. These results are then discussed in comparison with a V-based catalyst in order to figure out analogies and differences with respect to the industrially more successful Tibased systems.
Keywords: ab initio; Blue Moon ensemble theory; density functional; molecular dynamics; Car-Parrinello; catalysis; polymerization

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MDPI and ACS Style

Boero, M.; Terakura, K.; Parrinello, M. First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.. Int. J. Mol. Sci. 2002, 3, 395-406.

AMA Style

Boero M, Terakura K, Parrinello M. First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.. International Journal of Molecular Sciences. 2002; 3(4):395-406.

Chicago/Turabian Style

Boero, Mauro; Terakura, Kiyoyuki; Parrinello, Michele. 2002. "First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.." Int. J. Mol. Sci. 3, no. 4: 395-406.

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