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-held 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.