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Keywords:

  • computer modeling;
  • kinetics (polym.);
  • Monte Carlo simulation;
  • poly(propylene) (PP);
  • Ziegler–Natta polymerization

Abstract

A coupled-single-particle and Monte Carlo model was used to simulate propylene polymerization. To describe the effects of intraparticle transfer resistance on the polymerization kinetics, the polymeric multilayer model (PMLM) was applied. The reaction in each layer of the PMLM was described with the Monte Carlo method. The PMLM was solved together with the Monte Carlo model. Therefore, the model included the factors of the mass- and heat-transfer resistance as well as the stochastic collision nature of the polymerization catalyzed with single-site-type/multiple-site-type catalysts. The model presented results such as the polymerization dynamics, the physical diffusion effect, and the polymer molecular weight and its distribution. The simulation data were compared with the experimental/actual data and the simulation results from the uniform Monte Carlo model. The results showed that the model was more accurate and offered deeper insight into propylene polymerization within such a microscopic reaction–diffusion system. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2011