Molecular dynamics study of propylene polymerization on Ziegler-Natta catalyst

Masaki Fushimi, Minako Ando, Hitoshi Kurokawa, Hui Zhou, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

Abstract

Heterogeneous Ziegler-Natta catalyst is widely used for the commercial production of the polypropylene. Attempt to understand the Ziegler-Natta catalyst system have continued by means of several experimental or calculation methods from the early stage to today. The nature of the active site or polymerization reaction over Ziegler-Natta catalyst is not yet clear. This is mainly because of the complexity of this catalyst system. Under these circumstances, we studied the Ziegler-Natta catalyst model by molecular dynamics simulation (MD). In this study, we examined the behavior of the polymer chain bonded to titanium species on MgCl2 surfaces by MD simulation.

Original languageEnglish
Pages (from-to)224-229
Number of pages6
JournalKOBUNSHI RONBUNSHU
Volume59
Issue number4
DOIs
Publication statusPublished - 2002

Keywords

  • Catalyst
  • Isotacticity
  • Molecular dynamics
  • Polymerization
  • Polypropylene
  • Simulation
  • Ziegler-natta

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Materials Science (miscellaneous)
  • Environmental Science(all)
  • Polymers and Plastics

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