화학공학소재연구정보센터
Materials Science Forum, Vol.518, 381-386, 2006
Polymer structure prediction by computer simulation of Ziegler-Natta polymerization based on charge percolation mechanism
Recently, a new charge percolation mechanism (CPM) of the Ziegler-Natta (ZN) polymerization of olefins by supported transition metal (Mt) complexes has been presented: a macromolecular chain is formed by polymerization of the monomer cluster (nM) adsorbed on the support (S) between two immobilized Mt ions, some in the higher (Mt(n+1), i.e. acceptors) and the other in the lower (Mt(n-1), i.e. donors) oxidation state: (Mt(n-1) nM(...)Mt(n+1))/S -> (Mt(n) Mt(n))/S + polymer. A special computer program ((Lattice)) has been developed to simulate olefin polymerization based on CPM using a Monte Carlo procedure. The effects of reaction conditions (Mt concentration, Mt/S ratio, sequence of chemical components addition and time) of ethylene and propylene polymerization by various Mt precursors (TiCl4/MgCl2, CrOx) and supports (MgCl2, SiO2) on molecular mass and molecular mass distribution can be predicted by simulation and confirmed by published experimental results.