Monte Carlo Simulation of Solid Phase Graft Polymerization of Acrylic Acid onto Polypropylene

概要

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By assuming that a reaction is mainly a single-radical chain termination, the mechanism, for solid-phase radical graft polymerization of acrylic acid (AA) onto polypropylene (PP), was analyzed based on our previous experimental data. The Monte Carlo simulation technique was employed to investigate the kinetics of radical graft polymerization on the solid phase to determine the kinetic rate constants of all elementary reactions. The simulated total amount of radicals, which only increases quickly at the start of the reaction, indicates that the stationary state assumption for the studied system is correct. The simulated graft yields at various initiator and monomer concentrations are shown to be quite in a good agreement with the experimental data. Furthermore, the simulated graft polymerization rate is compared with a theoretical kinetics model, which shows that the simulated results coincide with theoretical ones. All the studies in this paper prove that the Monte Carlo simulation technique is an effective method for investigating the grafting reaction of free radical polymerization on the solid phase and is a good way to get those unknown parameters in a theoretical kinetic model.
社団法人化学工学会の論文
2004-06-01