Monte-Carlo modeling of polymer network formation
Monte-Carlo simulation of a step-wise homopolymerization of 3-functional monomer has been performed. The bonds were formed irreversibly between units selected at random (mean-field approximation). The time correlations were introduced by imposing substitution effects upon reactivity of functional groups. The cycle formation was modeled assuming Gaussian behavior of all bonds introduced in simulation. The probability of intramolecular reaction was granted higher values compared to those for intermolecular ones by applying single cyclization parameter. Quite surprisingly, the effect of cyclization parameter on the gel point conversion turned out to become an S-shaped curve.
Key wordsMonte-Carlo simulation aggregation cyclization gel point model polymerization
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- 3.Flory JP (1953) Principles of Polymer Chemistry Cornell Univ Press, IthacaGoogle Scholar
- 5.Kuchanov SI (1978) Methods of Kinetic Calculations in Polymer Chemistry (in Russian) Izd Khimia, MoscowGoogle Scholar
- 12.Galina H, Lechowicz J (1995) Comp Polym Sci 5:197–201Google Scholar
- 13.Gordon M, Scantlebury GR (1966) Proc Roy Soc (London) A292:604–621Google Scholar
- 14.Dušek K, Prins W (1969) Adv Polym Sci 6:1–102Google Scholar
- 15.Stepto RFT (1995) Private communicationGoogle Scholar
- 16.Faliagas AC (1994) Private communicationGoogle Scholar