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

International Journal of Molecular Sciences

Mauro Boero¹  Kiyoyuki Terakura² 

[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). Fax[phone];;Joint Research Center for Atom Technology (JRCAT-AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562 Japan and Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

关键词: ab initio;    Blue Moon ensemble theory;    density functional;    molecular dynamics;    Car-Parrinello;    catalysis;    polymerization;   

DOI  :  10.3390/i3040395

来源: mdpi

【 摘 要 】

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 Ti-based systems.

【 授权许可】

CC BY   
© 2002 by MDPI (http://www.mdpi.org), Basel, Switzerland.